From c83d5d5280cf0004f7d3571b7afc41b7604d8124 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 11 Jun 2024 10:25:58 -0700
Subject: [PATCH 01/95] Improve doc of pymatgen.util.testing.

---
 pymatgen/util/testing/__init__.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/pymatgen/util/testing/__init__.py b/pymatgen/util/testing/__init__.py
index c95fff8eada..fcaa9b46724 100644
--- a/pymatgen/util/testing/__init__.py
+++ b/pymatgen/util/testing/__init__.py
@@ -1,8 +1,8 @@
-"""Common test support for pymatgen test scripts.
+"""This module implements testing utilities for materials science codes.
 
-This single module should provide all the common functionality for pymatgen
-tests in a single location, so that test scripts can just import it and work
-right away.
+While the primary use is within pymatgen, the functionality is meant to be useful for external materials science
+codes as well. For instance, obtaining example crystal structures to perform tests, specialized assert methods for
+materials science, etc.
 """
 
 from __future__ import annotations

From cc663cc96b9505285bc275ad3bfc16f09aa8d88f Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 07:39:05 -0700
Subject: [PATCH 02/95] Fix doc of oxidation_state_guesses. Fixes #3867.

---
 pymatgen/core/composition.py | 31 ++++++++++++++++---------------
 1 file changed, 16 insertions(+), 15 deletions(-)

diff --git a/pymatgen/core/composition.py b/pymatgen/core/composition.py
index aefdb5045d7..430461c8a65 100644
--- a/pymatgen/core/composition.py
+++ b/pymatgen/core/composition.py
@@ -767,11 +767,12 @@ def oxi_state_guesses(
                 element's common oxidation states, e.g. {"V": [2,3,4,5]}
             target_charge (int): the desired total charge on the structure.
                 Default is 0 signifying charge balance.
-            all_oxi_states (bool): if True, an element defaults to
-                all oxidation states in pymatgen Element.icsd_oxidation_states.
-                Otherwise, default is Element.common_oxidation_states. Note
-                that the full oxidation state list is *very* inclusive and
-                can produce nonsensical results.
+            all_oxi_states (bool): if True, all oxidation states of an element, even rare ones, are used in the search
+                for guesses. However, the full oxidation state list is *very* inclusive and can produce nonsensical
+                results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
+                is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
+                commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
+                missing some uncommon situations. The default is False.
             max_sites (int): if possible, will reduce Compositions to at most
                 this many sites to speed up oxidation state guesses. If the
                 composition cannot be reduced to this many sites a ValueError
@@ -916,15 +917,15 @@ def _get_oxi_state_guesses(
         calculation of the most likely oxidation states
 
         Args:
-            oxi_states_override (dict): dict of str->list to override an
-                element's common oxidation states, e.g. {"V": [2,3,4,5]}
-            target_charge (float): the desired total charge on the structure.
-                Default is 0 signifying charge balance.
-            all_oxi_states (bool): if True, an element defaults to
-                all oxidation states in pymatgen Element.icsd_oxidation_states.
-                Otherwise, default is Element.common_oxidation_states. Note
-                that the full oxidation state list is *very* inclusive and
-                can produce nonsensical results.
+            oxi_states_override (dict): dict of str->list to override an element's common oxidation states, e.g.
+                {"V": [2,3,4,5]}.
+            target_charge (float): the desired total charge on the structure. Default is 0 signifying charge balance.
+            all_oxi_states (bool): if True, all oxidation states of an element, even rare ones, are used in the search
+                for guesses. However, the full oxidation state list is *very* inclusive and can produce nonsensical
+                results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
+                is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
+                commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
+                missing some uncommon situations. The default is False.
             max_sites (int): if possible, will reduce Compositions to at most
                 this many sites to speed up oxidation state guesses. If the
                 composition cannot be reduced to this many sites a ValueError
@@ -980,7 +981,7 @@ def _get_oxi_state_guesses(
             elif all_oxi_states:
                 oxids = Element(el).oxidation_states
             else:
-                oxids = Element(el).icsd_oxidation_states or Element(el).oxidation_states
+                oxids = Element(el).icsd_oxidation_states or Element(el).common_oxidation_states
 
             # Get all possible combinations of oxidation states
             # and sum each combination

From 884ca5c747d11144ba5d533ac0e40c3ccc8e32d0 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 07:40:23 -0700
Subject: [PATCH 03/95] Doc fix.

---
 pymatgen/core/composition.py | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/pymatgen/core/composition.py b/pymatgen/core/composition.py
index 430461c8a65..d3d498806ce 100644
--- a/pymatgen/core/composition.py
+++ b/pymatgen/core/composition.py
@@ -860,11 +860,12 @@ def add_charges_from_oxi_state_guesses(
                 element's common oxidation states, e.g. {"V": [2, 3, 4, 5]}
             target_charge (float): the desired total charge on the structure.
                 Default is 0 signifying charge balance.
-            all_oxi_states (bool): If True, an element defaults to
-                all oxidation states in pymatgen Element.icsd_oxidation_states.
-                Otherwise, default is Element.common_oxidation_states. Note
-                that the full oxidation state list is *very* inclusive and
-                can produce nonsensical results.
+            all_oxi_states (bool): if True, all oxidation states of an element, even rare ones, are used in the search
+                for guesses. However, the full oxidation state list is *very* inclusive and can produce nonsensical
+                results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
+                is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
+                commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
+                missing some uncommon situations. The default is False.
             max_sites (int): If possible, will reduce Compositions to at most
                 this many sites to speed up oxidation state guesses. If the
                 composition cannot be reduced to this many sites a ValueError

From e572d34b206f48a43fe102a1c46e0532a60ff7de Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 09:42:14 -0700
Subject: [PATCH 04/95] Add from_id to Structure. #3874

---
 pymatgen/core/structure.py   | 17 +++++++++++++++++
 pymatgen/ext/matproj.py      |  2 +-
 tests/core/test_structure.py |  5 +++++
 3 files changed, 23 insertions(+), 1 deletion(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index b82f2076f12..5390b742793 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2937,6 +2937,23 @@ def to(self, filename: PathLike = "", fmt: FileFormats = "", **kwargs) -> str:
             writer.write_file(filename)
         return str(writer)
 
+    @classmethod
+    def from_id(cls, id: str, source: str = "Materials Project", **kwargs):
+        """
+        Load a structure file based on an id, usually from an online source.
+
+        Args:
+            id: The id. E.g., the materials project id.
+            source: Source of the data. Defaults to "Materials Project", which is the only currently support method.
+            **kwargs: Pass-through to any API calls.
+        """
+        if source == "Materials Project":
+            from pymatgen.ext.matproj import MPRester
+
+            mpr = MPRester(**kwargs)
+            return mpr.get_structure_by_material_id(id)  # type: ignore
+        raise ValueError(f"Invalid source: {source}")
+
     @classmethod
     def from_str(  # type: ignore[override]
         cls,
diff --git a/pymatgen/ext/matproj.py b/pymatgen/ext/matproj.py
index 79654f68da9..a7ccd0801b3 100644
--- a/pymatgen/ext/matproj.py
+++ b/pymatgen/ext/matproj.py
@@ -229,7 +229,7 @@ def get_structure_by_material_id(self, material_id: str, conventional_unit_cell:
             Structure object.
         """
         prop = "structure"
-        response = self.request(f"materials/summary/{material_id}/?_fields={prop}")
+        response = self.request(f"materials/summary?material_ids={material_id}&_fields={prop}")
         structure = response[0][prop]
         if conventional_unit_cell:
             return SpacegroupAnalyzer(structure).get_conventional_standard_structure()
diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
index a0f1a43bf6e..1431ab9ad9e 100644
--- a/tests/core/test_structure.py
+++ b/tests/core/test_structure.py
@@ -924,6 +924,11 @@ def setUp(self):
         self.disordered = Structure.from_spacegroup("Im-3m", Lattice.cubic(3), [Composition("Fe0.5Mn0.5")], [[0, 0, 0]])
         self.labeled_structure = Structure(lattice, ["Si", "Si"], coords, labels=["Si1", "Si2"])
 
+    def test_from_id(self):
+        s = Structure.from_id("mp-1143")
+        assert isinstance(s, Structure)
+        assert s.reduced_formula == "Al2O3"
+
     def test_mutable_sequence_methods(self):
         struct = self.struct
         struct[0] = "Fe"

From d79c9c30e6681832b57b11c2dff11e897c231f66 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 09:46:11 -0700
Subject: [PATCH 05/95] Improve type annotation.

---
 pymatgen/core/structure.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 5390b742793..8541a04d687 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -64,6 +64,7 @@
     from pymatgen.util.typing import CompositionLike, MillerIndex, PathLike, PbcLike, SpeciesLike
 
 FileFormats = Literal["cif", "poscar", "cssr", "json", "yaml", "yml", "xsf", "mcsqs", "res", "pwmat", ""]
+StructureSources = Literal["Materials Project"]
 
 
 class Neighbor(Site):
@@ -2938,7 +2939,7 @@ def to(self, filename: PathLike = "", fmt: FileFormats = "", **kwargs) -> str:
         return str(writer)
 
     @classmethod
-    def from_id(cls, id: str, source: str = "Materials Project", **kwargs):
+    def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwargs) -> Structure:
         """
         Load a structure file based on an id, usually from an online source.
 

From bfb12ba8b1d26b9d8e750f45cfb404c73fa417cd Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 10:02:19 -0700
Subject: [PATCH 06/95] iUpdate reqs.

---
 requirements-optional.txt | 2 +-
 requirements.txt          | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/requirements-optional.txt b/requirements-optional.txt
index 11220380cb6..96ecc8da1af 100644
--- a/requirements-optional.txt
+++ b/requirements-optional.txt
@@ -9,7 +9,7 @@ h5py==3.11.0
 # hiphive>=0.6
 icet>=2.2
 jarvis-tools>=2022.9.16
-matgl==1.1.1
+matgl==1.1.2
 netCDF4>=1.5.8
 phonopy==2.23.1
 seekpath>=2.0.1
diff --git a/requirements.txt b/requirements.txt
index b50daba5ea2..28894879389 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,9 +1,9 @@
 numpy==1.26.4
 sympy==1.12
-requests==2.32.0
+requests==2.32.3
 monty==2024.5.24
 ruamel.yaml==0.18.6
-scipy==1.11.3
+scipy==1.13.1
 tabulate==0.9.0
 matplotlib==3.8.0
 palettable==3.3.3

From e6969530b1bbb4cd55eb43da39090188da053f8d Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 10:15:07 -0700
Subject: [PATCH 07/95] Update cython

---
 requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index 28894879389..110920a9994 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -12,7 +12,7 @@ pandas==2.1.1
 networkx==3.3
 plotly==5.17.0
 uncertainties==3.1.7
-Cython==3.0.2
+Cython==3.0.10
 pybtex==0.24.0
 tqdm==4.66.4
 joblib==1.3.2

From 83421d369a8900fb6265dec1145249649895af8b Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 13:33:54 -0700
Subject: [PATCH 08/95] Add COD support.

---
 pymatgen/core/structure.py   | 8 ++++++--
 tests/core/test_structure.py | 2 ++
 2 files changed, 8 insertions(+), 2 deletions(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 8541a04d687..3fd81f71d6e 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -64,7 +64,7 @@
     from pymatgen.util.typing import CompositionLike, MillerIndex, PathLike, PbcLike, SpeciesLike
 
 FileFormats = Literal["cif", "poscar", "cssr", "json", "yaml", "yml", "xsf", "mcsqs", "res", "pwmat", ""]
-StructureSources = Literal["Materials Project"]
+StructureSources = Literal["Materials Project", "COD"]
 
 
 class Neighbor(Site):
@@ -2945,7 +2945,7 @@ def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwar
 
         Args:
             id: The id. E.g., the materials project id.
-            source: Source of the data. Defaults to "Materials Project", which is the only currently support method.
+            source: Source of the data. Defaults to "Materials Project".
             **kwargs: Pass-through to any API calls.
         """
         if source == "Materials Project":
@@ -2953,6 +2953,10 @@ def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwar
 
             mpr = MPRester(**kwargs)
             return mpr.get_structure_by_material_id(id)  # type: ignore
+        elif source == "COD":
+            from pymatgen.ext.cod import COD
+            cod = COD()
+            return cod.get_structure_by_id(id)
         raise ValueError(f"Invalid source: {source}")
 
     @classmethod
diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
index 1431ab9ad9e..c5a939079a0 100644
--- a/tests/core/test_structure.py
+++ b/tests/core/test_structure.py
@@ -928,6 +928,8 @@ def test_from_id(self):
         s = Structure.from_id("mp-1143")
         assert isinstance(s, Structure)
         assert s.reduced_formula == "Al2O3"
+        s = Structure.from_id("1101077", source="COD")
+        assert s.reduced_formula == "LiV2O4"
 
     def test_mutable_sequence_methods(self):
         struct = self.struct

From 43b23a10b5d604af0f82c5012437e5b3ef69ee45 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 13:36:09 -0700
Subject: [PATCH 09/95] Minor lint fix.

---
 pymatgen/core/structure.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 3fd81f71d6e..5b0f2e7b8fc 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2953,7 +2953,7 @@ def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwar
 
             mpr = MPRester(**kwargs)
             return mpr.get_structure_by_material_id(id)  # type: ignore
-        elif source == "COD":
+        if source == "COD":
             from pymatgen.ext.cod import COD
             cod = COD()
             return cod.get_structure_by_id(id)

From b19508e0044d7fcbbe2102483998aa330680334c Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 12 Jun 2024 13:48:11 -0700
Subject: [PATCH 10/95] Fix linting errors.

---
 pymatgen/core/structure.py | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 5b0f2e7b8fc..4ef2682e619 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2955,8 +2955,9 @@ def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwar
             return mpr.get_structure_by_material_id(id)  # type: ignore
         if source == "COD":
             from pymatgen.ext.cod import COD
+
             cod = COD()
-            return cod.get_structure_by_id(id)
+            return cod.get_structure_by_id(int(id))
         raise ValueError(f"Invalid source: {source}")
 
     @classmethod

From 15a1cc76f2f91b73e8b008e012518b111ca38c99 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 14 Jun 2024 09:46:38 -0700
Subject: [PATCH 11/95] Migrate to pyproject.toml for everything except for
 extensions.

---
 pyproject.toml | 299 +++++++++++++++++++++++++++++++++++++------------
 setup.py       | 169 +---------------------------
 tasks.py       |   2 +-
 3 files changed, 229 insertions(+), 241 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 22da05a9b2a..155b7d4bf1f 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -1,12 +1,167 @@
 [build-system]
 requires = [
-  "Cython>=0.29.23",
-  # pin NumPy version used in the build
-  "oldest-supported-numpy",
-  "setuptools>=65.0.0",
+    "Cython>=0.29.23",
+    # pin NumPy version used in the build
+    "oldest-supported-numpy",
+    "setuptools>=65.0.0",
 ]
 build-backend = "setuptools.build_meta"
 
+
+[project]
+name = "pymatgen"
+authors = [
+    { name = "Pymatgen Development Team", email = "ongsp@ucsd.edu" },
+]
+description = """
+Python Materials Genomics is a robust materials analysis code that defines core object representations for structures
+and molecules with support for many electronic structure codes. It is currently the core analysis code powering the
+Materials Project (https://materialsproject.org)."""
+readme = "README.md"
+requires-python = ">=3.9"
+keywords = [
+    "ABINIT",
+    "analysis",
+    "crystal",
+    "diagrams",
+    "electronic",
+    "gaussian",
+    "materials",
+    "nwchem",
+    "phase",
+    "project",
+    "qchem",
+    "science",
+    "structure",
+    "VASP",
+]
+license = { text = "MIT" }
+classifiers = [
+    "Development Status :: 4 - Beta",
+    "Intended Audience :: Science/Research",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+    "Programming Language :: Python :: 3",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Scientific/Engineering :: Information Analysis",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Software Development :: Libraries :: Python Modules",
+]
+dependencies = [
+    "matplotlib>=3.8",
+    "monty>=2024.5.24",
+    "networkx>=2.2",
+    "numpy>=1.25.0",
+    "palettable>=3.1.1",
+    "pandas>=2",
+    "plotly>=4.5.0",
+    "pybtex>=0.24.0",
+    "requests>=2.32",
+    "ruamel.yaml>=0.17.0",
+    "scipy>=1.13.0",
+    "spglib>=2.0.2",
+    "sympy>=1.2",
+    "tabulate>=0.9",
+    "tqdm>=4.60",
+    "uncertainties>=3.1.4",
+    "joblib>=1",
+]
+version = "2024.6.10"
+
+[project.urls]
+Homepage = "https://pymatgen.org"
+Documentation = "https://pymatgen.org"
+Repository = "https://github.com/materialsproject/pymatgen"
+Issues = "https://github.com/materialsproject/pymatgen/issues"
+Pypi = "https://pypi.org/project/pymatgen"
+
+[project.optional-dependencies]
+ase = ["ase>=3.23.0"]
+# don't depend on tblite above 3.11 since unsupported https://github.com/tblite/tblite/issues/175
+tblite = ["tblite[ase]>=0.3.0; python_version<'3.12'"]
+vis = ["vtk>=6.0.0"]
+abinit = ["netcdf4>=1.6.5"]
+mlp = ["matgl>=1.1.1", "chgnet>=0.3.8"]
+electronic_structure = ["fdint>=2.0.2"]
+dev = [
+    "mypy>=1.10.0",
+    "pre-commit>=3",
+    "pytest-cov>=4",
+    "pytest-split>=0.8",
+    "pytest>8",
+    "ruff>=0.4",
+]
+ci = [
+    "pytest>=8",
+    "pytest-cov>=4",
+    "pytest-split>=0.8",
+]
+docs = [
+    "sphinx",
+    "sphinx_rtd_theme",
+    "doc2dash",
+]
+optional = [
+    "ase>=3.23.0",
+    # TODO restore BoltzTraP2 when install fixed, hopefully following merge of
+    # https://gitlab.com/sousaw/BoltzTraP2/-/merge_requests/18
+    # caused CI failure due to ModuleNotFoundError: No module named 'packaging'
+    # "BoltzTraP2>=22.3.2; platform_system!='Windows'",
+    "chemview>=0.6",
+    "chgnet>=0.3.8",
+    "f90nml>=1.1.2",
+    "galore>=0.6.1",
+    "h5py>=3.11.0",
+    "jarvis-tools>=2020.7.14",
+    "matgl>=1.1.1",
+    "netCDF4>=1.6.5",
+    "phonopy>=2.23",
+    "seekpath>=2.0.1",
+    # don't depend on tblite above 3.11 since unsupported https://github.com/tblite/tblite/issues/175
+    "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
+    # "hiphive>=0.6",
+    # "openbabel>=3.1.1; platform_system=='Linux'",
+]
+numba = ["numba>=0.55"]
+
+[tool.setuptools.packages.find]
+where = ["."]
+include = ["pymatgen.*"]
+
+[tool.setuptools.package-data]
+"pymatgen.analysis" = ["*.yaml", "*.json", "*.csv"]
+"pymatgen.analysis.chemenv" = [
+    "coordination_environments/coordination_geometries_files/*.json",
+    "coordination_environments/coordination_geometries_files/*.txt",
+    "coordination_environments/strategy_files/ImprovedConfidenceCutoffDefaultParameters.json",
+]
+"pymatgen.analysis.structure_prediction" = ["*.yaml", "data/*.json"]
+"pymatgen.analysis.diffraction" = ["*.json"]
+"pymatgen.analysis.magnetism" = ["default_magmoms.yaml"]
+"pymatgen.analysis.solar" = ["am1.5G.dat"]
+"pymatgen.entries" = ["*.json.gz", "*.yaml", "data/*.json"]
+"pymatgen.core" = ["*.json"]
+"pymatgen" = ["py.typed"]
+"pymatgen.io.vasp" = ["*.yaml", "*.json", "*.json.gz", "*.json.bz2"]
+"pymatgen.io.feff" = ["*.yaml"]
+"pymatgen.io.cp2k" = ["*.yaml"]
+"pymatgen.io.lobster" = ["lobster_basis/*.yaml"]
+"pymatgen.command_line" = ["*"]
+"pymatgen.util" = ["structures/*.json", "*.json"]
+"pymatgen.vis" = ["*.yaml"]
+"pymatgen.io.lammps" = ["CoeffsDataType.yaml", "templates/*.template"]
+"pymatgen.symmetry" = ["*.yaml", "*.json", "*.sqlite"]
+
+[project.scripts]
+pmg = "pymatgen.cli.pmg:main"
+feff_plot_cross_section = "pymatgen.cli.feff_plot_cross_section:main"
+feff_plot_dos = "pymatgen.cli.feff_plot_dos:main"
+get_environment = "pymatgen.cli.get_environment:main"
+
 [tool.versioningit.vcs]
 method = "git"
 default-tag = "0.0.1"
@@ -25,55 +180,55 @@ line-length = 120
 
 [tool.ruff.lint]
 select = [
-  "B",       # flake8-bugbear
-  "C4",      # flake8-comprehensions
-  "D",       # pydocstyle
-  "E",       # pycodestyle error
-  "EXE",     # flake8-executable
-  "F",       # pyflakes
-  "FA",      # flake8-future-annotations
-  "FBT003",  # boolean-positional-value-in-call
-  "FLY",     # flynt
-  "I",       # isort
-  "ICN",     # flake8-import-conventions
-  "ISC",     # flake8-implicit-str-concat
-  "PD",      # pandas-vet
-  "PERF",    # perflint
-  "PIE",     # flake8-pie
-  "PL",      # pylint
-  "PLR0402",
-  "PLR1714",
-  "PLR5501",
-  "PT",      # flake8-pytest-style
-  "PYI",     # flakes8-pyi
-  "Q",       # flake8-quotes
-  "RET",     # flake8-return
-  "RSE",     # flake8-raise
-  "RUF",     # Ruff-specific rules
-  "SIM",     # flake8-simplify
-  "SLOT",    # flake8-slots
-  "TCH",     # flake8-type-checking
-  "TID",     # flake8-tidy-imports
-  "UP",      # pyupgrade
-  "W",       # pycodestyle warning
-  "YTT",     # flake8-2020
+    "B", # flake8-bugbear
+    "C4", # flake8-comprehensions
+    "D", # pydocstyle
+    "E", # pycodestyle error
+    "EXE", # flake8-executable
+    "F", # pyflakes
+    "FA", # flake8-future-annotations
+    "FBT003", # boolean-positional-value-in-call
+    "FLY", # flynt
+    "I", # isort
+    "ICN", # flake8-import-conventions
+    "ISC", # flake8-implicit-str-concat
+    "PD", # pandas-vet
+    "PERF", # perflint
+    "PIE", # flake8-pie
+    "PL", # pylint
+    "PLR0402",
+    "PLR1714",
+    "PLR5501",
+    "PT", # flake8-pytest-style
+    "PYI", # flakes8-pyi
+    "Q", # flake8-quotes
+    "RET", # flake8-return
+    "RSE", # flake8-raise
+    "RUF", # Ruff-specific rules
+    "SIM", # flake8-simplify
+    "SLOT", # flake8-slots
+    "TCH", # flake8-type-checking
+    "TID", # flake8-tidy-imports
+    "UP", # pyupgrade
+    "W", # pycodestyle warning
+    "YTT", # flake8-2020
 ]
 ignore = [
-  "B023",    # Function definition does not bind loop variable
-  "B028",    # No explicit stacklevel keyword argument found
-  "B904",    # Within an except clause, raise exceptions with ...
-  "C408",    # unnecessary-collection-call
-  "D105",    # Missing docstring in magic method
-  "D205",    # 1 blank line required between summary line and description
-  "D212",    # Multi-line docstring summary should start at the first line
-  "PD901",   # pandas-df-variable-name
-  "PERF203", # try-except-in-loop
-  "PERF401", # manual-list-comprehension
-  "PLR",     # pylint refactor
-  "PLW2901", # Outer for loop variable overwritten by inner assignment target
-  "PT013",   # pytest-incorrect-pytest-import
-  "PTH",     # prefer pathlib to os.path
-  "SIM105",  # Use contextlib.suppress() instead of try-except-pass
+    "B023", # Function definition does not bind loop variable
+    "B028", # No explicit stacklevel keyword argument found
+    "B904", # Within an except clause, raise exceptions with ...
+    "C408", # unnecessary-collection-call
+    "D105", # Missing docstring in magic method
+    "D205", # 1 blank line required between summary line and description
+    "D212", # Multi-line docstring summary should start at the first line
+    "PD901", # pandas-df-variable-name
+    "PERF203", # try-except-in-loop
+    "PERF401", # manual-list-comprehension
+    "PLR", # pylint refactor
+    "PLW2901", # Outer for loop variable overwritten by inner assignment target
+    "PT013", # pytest-incorrect-pytest-import
+    "PTH", # prefer pathlib to os.path
+    "SIM105", # Use contextlib.suppress() instead of try-except-pass
 ]
 pydocstyle.convention = "google"
 isort.required-imports = ["from __future__ import annotations"]
@@ -97,31 +252,31 @@ addopts = "--durations=30 --quiet -r xXs --color=yes -p no:warnings --import-mod
 [tool.coverage.run]
 parallel = true
 omit = [
-  "pymatgen/cli/feff_plot_cross_section.py",
-  "pymatgen/cli/feff_plot_dos.py",
-  "pymatgen/cli/pmg_config.py",
-  "pymatgen/cli/pmg_plot.py",
-  "pymatgen/cli/pmg_potcar.py",
-  "pymatgen/cli/pmg_query.py",
-  "pymatgen/dao.py",
+    "pymatgen/cli/feff_plot_cross_section.py",
+    "pymatgen/cli/feff_plot_dos.py",
+    "pymatgen/cli/pmg_config.py",
+    "pymatgen/cli/pmg_plot.py",
+    "pymatgen/cli/pmg_potcar.py",
+    "pymatgen/cli/pmg_query.py",
+    "pymatgen/dao.py",
 ]
 
 [tool.coverage.report]
 exclude_also = [
-  "@deprecated",
-  "@np.deprecate",
-  "def __repr__",
-  "except ImportError:",
-  "if 0:",
-  "if TYPE_CHECKING:",
-  "if __name__ == .__main__.:",
-  "if self.debug:",
-  "if settings.DEBUG",
-  "if typing.TYPE_CHECKING:",
-  "pragma: no cover",
-  "raise AssertionError",
-  "raise NotImplementedError",
-  "show_plot",
+    "@deprecated",
+    "@np.deprecate",
+    "def __repr__",
+    "except ImportError:",
+    "if 0:",
+    "if TYPE_CHECKING:",
+    "if __name__ == .__main__.:",
+    "if self.debug:",
+    "if settings.DEBUG",
+    "if typing.TYPE_CHECKING:",
+    "pragma: no cover",
+    "raise AssertionError",
+    "raise NotImplementedError",
+    "show_plot",
 ]
 
 [tool.mypy]
diff --git a/setup.py b/setup.py
index ad5656dd6b2..8d3b5feed86 100644
--- a/setup.py
+++ b/setup.py
@@ -6,171 +6,12 @@
 import sys
 
 import numpy as np
-from setuptools import Extension, find_namespace_packages, setup
+from setuptools import Extension, setup
 
 is_win_64 = sys.platform.startswith("win") and platform.machine().endswith("64")
 extra_link_args = ["-Wl,--allow-multiple-definition"] if is_win_64 else []
 
-with open("README.md") as file:
-    long_description = file.read()
-
-# unlike GitHub readmes, PyPI doesn't support <picture> tags used for responsive images
-# (i.e. adaptive to OS light/dark mode)
-# NOTE this manual fix won't work once we migrate to pyproject.toml
-logo_url = "https://raw.githubusercontent.com/materialsproject/pymatgen/master/docs/_images/pymatgen.svg"
-long_description = (
-    f"<h1 align='center'><img alt='Logo' src='{logo_url}' height='70'></h1>" + long_description.split("</picture>")[-1]
-)
-
 setup(
-    name="pymatgen",
-    packages=find_namespace_packages(include=["pymatgen.*", "pymatgen.**.*"]),
-    version="2024.6.10",
-    python_requires=">=3.9",
-    install_requires=[
-        "matplotlib>=3.8",
-        "monty>=2024.5.24",
-        "networkx>=2.2",
-        "numpy>=1.25.0",
-        "palettable>=3.1.1",
-        "pandas>=2",
-        "plotly>=4.5.0",
-        "pybtex>=0.24.0",
-        "requests>=2.32",
-        "ruamel.yaml>=0.17.0",
-        "scipy>=1.13.0",
-        "spglib>=2.0.2",
-        "sympy>=1.2",
-        "tabulate>=0.9",
-        "tqdm>=4.60",
-        "uncertainties>=3.1.4",
-        "joblib>=1",
-    ],
-    extras_require={
-        "ase": ["ase>=3.23.0"],
-        # don't depend on tblite above 3.11 since unsupported https://github.com/tblite/tblite/issues/175
-        "tblite": ["tblite[ase]>=0.3.0; python_version<'3.12'"],
-        "vis": ["vtk>=6.0.0"],
-        "abinit": ["netcdf4>=1.6.5"],
-        "relaxation": ["matgl>=1.1.1", "chgnet>=0.3.8"],
-        "electronic_structure": ["fdint>=2.0.2"],
-        "dev": [
-            "mypy>=1.10.0",
-            "pre-commit>=3",
-            "pytest-cov>=4",
-            "pytest-split>=0.8",
-            "pytest>8",
-            "ruff>=0.4",
-        ],
-        "ci": [
-            "pytest>=8",
-            "pytest-cov>=4",
-            "pytest-split>=0.8",
-        ],
-        "docs": [
-            "sphinx",
-            "sphinx_rtd_theme",
-            "doc2dash",
-        ],
-        "optional": [
-            "ase>=3.23.0",
-            # TODO restore BoltzTraP2 when install fixed, hopefully following merge of
-            # https://gitlab.com/sousaw/BoltzTraP2/-/merge_requests/18
-            # caused CI failure due to ModuleNotFoundError: No module named 'packaging'
-            # "BoltzTraP2>=22.3.2; platform_system!='Windows'",
-            "chemview>=0.6",
-            "chgnet>=0.3.8",
-            "f90nml>=1.1.2",
-            "galore>=0.6.1",
-            "h5py>=3.11.0",
-            "jarvis-tools>=2020.7.14",
-            "matgl>=1.1.1",
-            "netCDF4>=1.6.5",
-            "phonopy>=2.23",
-            "seekpath>=2.0.1",
-            # don't depend on tblite above 3.11 since unsupported https://github.com/tblite/tblite/issues/175
-            "tblite[ase]>=0.3.0; platform_system=='Linux' and python_version<'3.12'",
-            # "hiphive>=0.6",
-            # "openbabel>=3.1.1; platform_system=='Linux'",
-        ],
-        "numba": ["numba>=0.55"],
-    },
-    # All package data has to be explicitly defined. Do not use automated codes like last time. It adds
-    # all sorts of useless files like test files and is prone to path errors.
-    package_data={
-        "pymatgen.analysis": ["*.yaml", "*.json", "*.csv"],
-        "pymatgen.analysis.chemenv": [
-            "coordination_environments/coordination_geometries_files/*.json",
-            "coordination_environments/coordination_geometries_files/*.txt",
-            "coordination_environments/strategy_files/ImprovedConfidenceCutoffDefaultParameters.json",
-        ],
-        "pymatgen.analysis.structure_prediction": ["*.yaml", "data/*.json"],
-        "pymatgen.analysis.diffraction": ["*.json"],
-        "pymatgen.analysis.magnetism": ["default_magmoms.yaml"],
-        "pymatgen.analysis.solar": ["am1.5G.dat"],
-        "pymatgen.entries": ["*.json.gz", "*.yaml", "data/*.json"],
-        "pymatgen.core": ["*.json"],
-        "pymatgen": ["py.typed"],
-        "pymatgen.io.vasp": ["*.yaml", "*.json", "*.json.gz", "*.json.bz2"],
-        "pymatgen.io.feff": ["*.yaml"],
-        "pymatgen.io.cp2k": ["*.yaml"],
-        "pymatgen.io.lobster": ["lobster_basis/*.yaml"],
-        "pymatgen.command_line": ["*"],
-        "pymatgen.util": ["structures/*.json", "*.json"],
-        "pymatgen.vis": ["*.yaml"],
-        "pymatgen.io.lammps": ["CoeffsDataType.yaml", "templates/*.template"],
-        "pymatgen.symmetry": ["*.yaml", "*.json", "*.sqlite"],
-    },
-    author="Pymatgen Development Team",
-    author_email="ongsp@ucsd.edu",
-    maintainer="Shyue Ping Ong, Matthew Horton, Janosh Riebesell",
-    maintainer_email="ongsp@ucsd.edu, mkhorton@lbl.gov, janosh.riebesell@gmail.com",
-    url="https://pymatgen.org",
-    license="MIT",
-    project_urls={
-        "Docs": "https://pymatgen.org",
-        "Package": "https://pypi.org/project/pymatgen",
-        "Repo": "https://github.com/materialsproject/pymatgen",
-    },
-    description="Python Materials Genomics is a robust materials "
-    "analysis code that defines core object representations for "
-    "structures and molecules with support for many electronic "
-    "structure codes. It is currently the core analysis code "
-    "powering the Materials Project "
-    "(https://materialsproject.org).",
-    long_description=long_description,
-    long_description_content_type="text/markdown",
-    keywords=[
-        "ABINIT",
-        "analysis",
-        "crystal",
-        "diagrams",
-        "electronic",
-        "gaussian",
-        "materials",
-        "nwchem",
-        "phase",
-        "project",
-        "qchem",
-        "science",
-        "structure",
-        "VASP",
-    ],
-    classifiers=[
-        "Development Status :: 4 - Beta",
-        "Intended Audience :: Science/Research",
-        "License :: OSI Approved :: MIT License",
-        "Operating System :: OS Independent",
-        "Programming Language :: Python :: 3.9",
-        "Programming Language :: Python :: 3.10",
-        "Programming Language :: Python :: 3.11",
-        "Programming Language :: Python :: 3.12",
-        "Programming Language :: Python :: 3",
-        "Topic :: Scientific/Engineering :: Chemistry",
-        "Topic :: Scientific/Engineering :: Information Analysis",
-        "Topic :: Scientific/Engineering :: Physics",
-        "Topic :: Software Development :: Libraries :: Python Modules",
-    ],
     ext_modules=[
         Extension(
             "pymatgen.optimization.linear_assignment",
@@ -188,13 +29,5 @@
             extra_link_args=extra_link_args,
         ),
     ],
-    entry_points={
-        "console_scripts": [
-            "pmg = pymatgen.cli.pmg:main",
-            "feff_plot_cross_section = pymatgen.cli.feff_plot_cross_section:main",
-            "feff_plot_dos = pymatgen.cli.feff_plot_dos:main",
-            "get_environment = pymatgen.cli.get_environment:main",
-        ]
-    },
     include_dirs=[np.get_include()],
 )
diff --git a/tasks.py b/tasks.py
index 00d3cf0ef0d..33220fc4871 100644
--- a/tasks.py
+++ b/tasks.py
@@ -225,7 +225,7 @@ def release(ctx: Context, version: str | None = None, nodoc: bool = False) -> No
     release_github(ctx, version)
 
     ctx.run("rm -f dist/*.*", warn=True)
-    ctx.run("python setup.py sdist bdist_wheel", warn=True)
+    ctx.run("python -m build", warn=True)
     ctx.run("twine upload --skip-existing dist/*.whl", warn=True)
     ctx.run("twine upload --skip-existing dist/*.tar.gz", warn=True)
     # post_discourse(ctx, warn=True)

From b040e870e537dec23ef085ce64dc3f6fccdb3e36 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sat, 15 Jun 2024 07:31:17 -0700
Subject: [PATCH 12/95] Add maintainers.

---
 pyproject.toml | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/pyproject.toml b/pyproject.toml
index 155b7d4bf1f..bc9f398c4e5 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -13,6 +13,11 @@ name = "pymatgen"
 authors = [
     { name = "Pymatgen Development Team", email = "ongsp@ucsd.edu" },
 ]
+maintainers = [
+    { name = "Shyue Ping Ong", email = "ongsp@ucsd.edu" },
+    { name = "Matthew Horton", email = "m.k.horton@gmail.com" },
+    { name = "Janosh Riebesell", email = "janosh.riebesell@gmail.com" },
+]
 description = """
 Python Materials Genomics is a robust materials analysis code that defines core object representations for structures
 and molecules with support for many electronic structure codes. It is currently the core analysis code powering the

From 565dd2406e33c862ba88a05029215d157e01f0b3 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sat, 15 Jun 2024 07:35:58 -0700
Subject: [PATCH 13/95] rename id to id_ to avoid conflict.

---
 pymatgen/core/structure.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 4ef2682e619..8d309cca68d 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2939,12 +2939,12 @@ def to(self, filename: PathLike = "", fmt: FileFormats = "", **kwargs) -> str:
         return str(writer)
 
     @classmethod
-    def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwargs) -> Structure:
+    def from_id(cls, id_: str, source: StructureSources = "Materials Project", **kwargs) -> Structure:
         """
         Load a structure file based on an id, usually from an online source.
 
         Args:
-            id: The id. E.g., the materials project id.
+            id_: The id assicuared with the structure. E.g., the materials project id.
             source: Source of the data. Defaults to "Materials Project".
             **kwargs: Pass-through to any API calls.
         """
@@ -2952,12 +2952,12 @@ def from_id(cls, id: str, source: StructureSources = "Materials Project", **kwar
             from pymatgen.ext.matproj import MPRester
 
             mpr = MPRester(**kwargs)
-            return mpr.get_structure_by_material_id(id)  # type: ignore
+            return mpr.get_structure_by_material_id(id_)  # type: ignore
         if source == "COD":
             from pymatgen.ext.cod import COD
 
             cod = COD()
-            return cod.get_structure_by_id(int(id))
+            return cod.get_structure_by_id(int(id_))
         raise ValueError(f"Invalid source: {source}")
 
     @classmethod

From 6d771fdef16e47a32eb2ebb20cb5e9d1f80cffba Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sat, 15 Jun 2024 07:39:14 -0700
Subject: [PATCH 14/95] Spelling fixes.

---
 pymatgen/core/structure.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 8d309cca68d..0d040a88fe4 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2944,7 +2944,7 @@ def from_id(cls, id_: str, source: StructureSources = "Materials Project", **kwa
         Load a structure file based on an id, usually from an online source.
 
         Args:
-            id_: The id assicuared with the structure. E.g., the materials project id.
+            id_: The id associated with the structure. E.g., the Materials Project id.
             source: Source of the data. Defaults to "Materials Project".
             **kwargs: Pass-through to any API calls.
         """

From 7624b17134409cbb81bc15d2a3211efaa1335f52 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 08:18:23 -0700
Subject: [PATCH 15/95] Np2.0 support. Fixes #3881.

---
 pymatgen/util/coord_cython.pyx | 2 ++
 pyproject.toml                 | 1 +
 requirements.txt               | 4 ++--
 3 files changed, 5 insertions(+), 2 deletions(-)

diff --git a/pymatgen/util/coord_cython.pyx b/pymatgen/util/coord_cython.pyx
index 54c72e92508..3e553ebe80a 100644
--- a/pymatgen/util/coord_cython.pyx
+++ b/pymatgen/util/coord_cython.pyx
@@ -20,6 +20,8 @@ cimport numpy as np
 from libc.math cimport fabs, round
 from libc.stdlib cimport free, malloc
 
+np.import_array()
+
 #create images, 2d array of all length 3 combinations of [-1,0,1]
 rng = np.arange(-1, 2, dtype=np.float_)
 arange = rng[:, None] * np.array([1, 0, 0])[None, :]
diff --git a/pyproject.toml b/pyproject.toml
index bc9f398c4e5..6024ddac12d 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -197,6 +197,7 @@ select = [
     "I", # isort
     "ICN", # flake8-import-conventions
     "ISC", # flake8-implicit-str-concat
+    "NPY201", # numpy 2.0
     "PD", # pandas-vet
     "PERF", # perflint
     "PIE", # flake8-pie
diff --git a/requirements.txt b/requirements.txt
index 110920a9994..36129880bec 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,11 +1,11 @@
-numpy==1.26.4
+numpy==2.0.0
 sympy==1.12
 requests==2.32.3
 monty==2024.5.24
 ruamel.yaml==0.18.6
 scipy==1.13.1
 tabulate==0.9.0
-matplotlib==3.8.0
+matplotlib==3.9.0
 palettable==3.3.3
 spglib==2.1.0
 pandas==2.1.1

From 5003be3d7f0488aba949ce77d6f3522175fec8b4 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 08:22:33 -0700
Subject: [PATCH 16/95] Bump min ruff version.

---
 pyproject.toml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 6024ddac12d..5e1f254c09e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -98,7 +98,7 @@ dev = [
     "pytest-cov>=4",
     "pytest-split>=0.8",
     "pytest>8",
-    "ruff>=0.4",
+    "ruff>=0.4.8",
 ]
 ci = [
     "pytest>=8",

From 6b43f5fb4f628b0bc97353c74ea38c246abf8f5d Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 08:24:25 -0700
Subject: [PATCH 17/95] Remove defunct doc2dash req.

---
 pyproject.toml | 1 -
 1 file changed, 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index 5e1f254c09e..b027b1f5ff6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -108,7 +108,6 @@ ci = [
 docs = [
     "sphinx",
     "sphinx_rtd_theme",
-    "doc2dash",
 ]
 optional = [
     "ase>=3.23.0",

From dac543fe79b4a9eac067002e6b1a01ca783e73a5 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 12:55:17 -0700
Subject: [PATCH 18/95] Try to resolve build error on windows.

---
 .github/workflows/test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 377fe28e21a..2cc748a9718 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -79,7 +79,7 @@ jobs:
           # track https://github.com/astral-sh/uv/issues/1921 for resolution
           pip install torch
 
-          uv pip install numpy cython
+          uv pip install --upgrade numpy cython
           uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }}
 
       - name: pytest split ${{ matrix.split }}

From fc938677107841054bf127b62041c3b4f6affba0 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 13:35:59 -0700
Subject: [PATCH 19/95] Add np import.

---
 pymatgen/optimization/linear_assignment.pyx | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/pymatgen/optimization/linear_assignment.pyx b/pymatgen/optimization/linear_assignment.pyx
index 9c7f28896ee..ae3e0a89125 100644
--- a/pymatgen/optimization/linear_assignment.pyx
+++ b/pymatgen/optimization/linear_assignment.pyx
@@ -12,6 +12,8 @@ cimport numpy as np
 from libc.math cimport fabs
 from libc.stdlib cimport free, malloc
 
+np.import_array()
+
 __author__ = "Will Richards"
 __copyright__ = "Copyright 2011, The Materials Project"
 __version__ = "1.0"

From ed5814abe6acc50d9ecd82cab5497c884453b25a Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 16 Jun 2024 13:50:52 -0700
Subject: [PATCH 20/95] Peg to np<2.0 first.

---
 .github/workflows/test.yml | 2 +-
 pyproject.toml             | 2 +-
 requirements.txt           | 2 +-
 3 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 2cc748a9718..377fe28e21a 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -79,7 +79,7 @@ jobs:
           # track https://github.com/astral-sh/uv/issues/1921 for resolution
           pip install torch
 
-          uv pip install --upgrade numpy cython
+          uv pip install numpy cython
           uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }}
 
       - name: pytest split ${{ matrix.split }}
diff --git a/pyproject.toml b/pyproject.toml
index b027b1f5ff6..e3c8bf388ff 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -60,7 +60,7 @@ dependencies = [
     "matplotlib>=3.8",
     "monty>=2024.5.24",
     "networkx>=2.2",
-    "numpy>=1.25.0",
+    "numpy>=1.25.0,<2.0.0",
     "palettable>=3.1.1",
     "pandas>=2",
     "plotly>=4.5.0",
diff --git a/requirements.txt b/requirements.txt
index 36129880bec..ef6df118680 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,4 +1,4 @@
-numpy==2.0.0
+numpy==1.26.4
 sympy==1.12
 requests==2.32.3
 monty==2024.5.24

From 5b84828215730872872c2a882ddd1e65d72c859b Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 17 Jun 2024 07:52:27 -0700
Subject: [PATCH 21/95] Skip from_id tests in PRs. Fixes #3883.

---
 tests/core/test_structure.py | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
index c5a939079a0..e1d911ad40c 100644
--- a/tests/core/test_structure.py
+++ b/tests/core/test_structure.py
@@ -14,7 +14,7 @@
 from numpy.testing import assert_allclose, assert_array_equal
 from pytest import approx
 
-from pymatgen.core import Composition, Element, Lattice, Species
+from pymatgen.core import SETTINGS, Composition, Element, Lattice, Species
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.structure import (
     IMolecule,
@@ -924,6 +924,10 @@ def setUp(self):
         self.disordered = Structure.from_spacegroup("Im-3m", Lattice.cubic(3), [Composition("Fe0.5Mn0.5")], [[0, 0, 0]])
         self.labeled_structure = Structure(lattice, ["Si", "Si"], coords, labels=["Si1", "Si2"])
 
+    @pytest.mark.skipif(
+        SETTINGS.get("PMG_MAPI_KEY", "") == "",
+        reason="PMG_MAPI_KEY environment variable not set or MP API is down. This is also the case in a PR.",
+    )
     def test_from_id(self):
         s = Structure.from_id("mp-1143")
         assert isinstance(s, Structure)

From 9719845b1b449741c8ec661d6c09a443c982213a Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Mon, 17 Jun 2024 23:25:36 +0800
Subject: [PATCH 22/95] [Deprecation] Correct cases for memory units in
 `core.units` and fix `unit_type` detection of `FloatWithUnit.from_str`
 (#3838)

* fix memory unit case

* fix case in comments

* handle white space

* remove debug change

* maintain case sensitivity for memory

* simplify white space removal

* add a grace period till 2025-01-01

* use safer strip

* add test for bad string

* make msg more descriptive

* remove unnecessary type cast

* extend test coverage

---------

Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
---
 pymatgen/core/units.py   | 28 +++++++++++++++++-----------
 tests/core/test_units.py | 30 +++++++++++++++++++++++-------
 2 files changed, 40 insertions(+), 18 deletions(-)

diff --git a/pymatgen/core/units.py b/pymatgen/core/units.py
index 6b0d8071b27..9e6b44b9de3 100644
--- a/pymatgen/core/units.py
+++ b/pymatgen/core/units.py
@@ -12,6 +12,7 @@
 
 import collections
 import re
+import warnings
 from collections import defaultdict
 from functools import partial
 from numbers import Number
@@ -78,16 +79,13 @@
     "intensity": {"cd": 1},
     "memory": {
         "byte": 1,
-        "Kb": 1024,
-        "Mb": 1024**2,
-        "Gb": 1024**3,
-        "Tb": 1024**4,
+        "KB": 1024,
+        "MB": 1024**2,
+        "GB": 1024**3,
+        "TB": 1024**4,
     },
 }
 
-# Accept kb, mb, gb ... as well.
-BASE_UNITS["memory"].update({k.lower(): v for k, v in BASE_UNITS["memory"].items()})
-
 # This current list are supported derived units defined in terms of powers of
 # SI base units and constants.
 DERIVED_UNITS: dict[str, dict] = {
@@ -312,6 +310,14 @@ def __init__(
             unit (str | Unit): A unit. e.g. "C".
             unit_type (str): A type of unit. e.g. "charge"
         """
+        # Check deprecated memory unit
+        # TODO: remove after 2025-01-01
+        if unit_type == "memory" and str(unit) in {"Kb", "kb", "Mb", "mb", "Gb", "gb", "Tb", "tb"}:
+            warnings.warn(
+                f"Unit {unit!s} is deprecated, please use {str(unit).upper()} instead", DeprecationWarning, stacklevel=2
+            )
+            unit = str(unit).upper()
+
         if unit_type is not None and str(unit) not in ALL_UNITS[unit_type]:
             raise UnitError(f"{unit} is not a supported unit for {unit_type}")
 
@@ -440,16 +446,16 @@ def from_str(cls, string: str) -> Self:
         """Convert string to FloatWithUnit.
 
         Example usage:
-            Memory.from_str("1. Mb").
+            Memory.from_str("1. MB").
         """
-        # Extract num and unit string.
+        # Extract num and unit string
         string = string.strip()
         for _idx, char in enumerate(string):
             if char.isalpha() or char.isspace():
                 break
         else:
             raise ValueError(f"Unit is missing in string {string}")
-        num, unit = float(string[:_idx]), string[_idx:]
+        num, unit = float(string[:_idx]), string[_idx:].strip()
 
         # Find unit type (set it to None if it cannot be detected)
         for unit_type, dct in BASE_UNITS.items():
@@ -763,7 +769,7 @@ def _my_partial(func, *args, **kwargs):
 
 Args:
     val (float): Value
-    unit (Unit): e.g. Kb, Mb, Gb, Tb. Must be valid unit or UnitError
+    unit (Unit): e.g. KB, MB, GB, TB. Must be valid unit or UnitError
         is raised.
 """
 
diff --git a/tests/core/test_units.py b/tests/core/test_units.py
index ae785b20f7a..2abfd5df8f0 100644
--- a/tests/core/test_units.py
+++ b/tests/core/test_units.py
@@ -1,5 +1,7 @@
 from __future__ import annotations
 
+import warnings
+
 import pytest
 from numpy.testing import assert_array_equal
 from pytest import approx
@@ -89,20 +91,34 @@ def test_length(self):
         assert x.to("cm") == approx(4.2e-08)
         assert x.to("pm") == 420
         assert str(x / 2) == "2.1 ang"
+
         y = x**3
         assert y == approx(74.088)
         assert str(y.unit) == "ang^3"
 
     def test_memory(self):
-        mega = Memory(1, "Mb")
-        assert mega.to("byte") == 1024**2
-        assert mega == Memory(1, "mb")
+        mega_0 = Memory(1, "MB")
+        assert mega_0.to("byte") == 1024**2
+
+        mega_1 = Memory.from_str("1 MB")
+        assert mega_1.unit_type == "memory"
+
+        mega_2 = Memory.from_str("1MB")
+        assert mega_2.unit_type == "memory"
+
+        mega_3 = Memory.from_str("+1.0 MB")
+        assert mega_0 == mega_1 == mega_2 == mega_3
 
-        same_mega = Memory.from_str("1Mb")
-        assert same_mega.unit_type == "memory"
+    def test_deprecated_memory(self):
+        # TODO: remove after 2025-01-01
+        for unit in ("Kb", "kb", "Mb", "mb", "Gb", "gb", "Tb", "tb"):
+            with pytest.warns(DeprecationWarning, match=f"Unit {unit} is deprecated"):
+                Memory(1, unit)
 
-        other_mega = Memory.from_str("+1.0 mb")
-        assert mega == other_mega
+        with warnings.catch_warnings():
+            warnings.simplefilter("error")
+            for unit in ("KB", "MB", "GB", "TB"):
+                Memory(1, unit)
 
     def test_unitized(self):
         @unitized("eV")

From 91f34b53b633084e6f44c165e8374d6ff0df61c9 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@users.noreply.github.com>
Date: Tue, 18 Jun 2024 09:40:34 -0700
Subject: [PATCH 23/95] Update pyproject.toml

Try platform specific support for NP2.
---
 pyproject.toml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index e3c8bf388ff..450c475615e 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -60,7 +60,8 @@ dependencies = [
     "matplotlib>=3.8",
     "monty>=2024.5.24",
     "networkx>=2.2",
-    "numpy>=1.25.0,<2.0.0",
+    'numpy>=1.25.0,<2.0.0; platform_system == "Windows"',
+    'numpy>=1.25.0; platform_system != "Windows"',
     "palettable>=3.1.1",
     "pandas>=2",
     "plotly>=4.5.0",

From 47fc9c8e401514199e73d731793299e781d54848 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@users.noreply.github.com>
Date: Tue, 18 Jun 2024 12:50:05 -0700
Subject: [PATCH 24/95] Update pyproject.toml

Remove platform dependence since it seems like np2.0 works.
---
 pyproject.toml | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 450c475615e..b027b1f5ff6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -60,8 +60,7 @@ dependencies = [
     "matplotlib>=3.8",
     "monty>=2024.5.24",
     "networkx>=2.2",
-    'numpy>=1.25.0,<2.0.0; platform_system == "Windows"',
-    'numpy>=1.25.0; platform_system != "Windows"',
+    "numpy>=1.25.0",
     "palettable>=3.1.1",
     "pandas>=2",
     "plotly>=4.5.0",

From aba5fe3d92f600c97e1fbdad9717ebb64ac87871 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@users.noreply.github.com>
Date: Tue, 18 Jun 2024 13:55:43 -0700
Subject: [PATCH 25/95] Update pyproject.toml

Guess still need platform specific np2
---
 pyproject.toml | 3 ++-
 1 file changed, 2 insertions(+), 1 deletion(-)

diff --git a/pyproject.toml b/pyproject.toml
index b027b1f5ff6..0cc1e59cf37 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -60,7 +60,8 @@ dependencies = [
     "matplotlib>=3.8",
     "monty>=2024.5.24",
     "networkx>=2.2",
-    "numpy>=1.25.0",
+    'numpy>=1.25.0,<2.0 ; platform_system == "Windows"',
+    'numpy>=1.25.0 ; platform_system != "Windows"',
     "palettable>=3.1.1",
     "pandas>=2",
     "plotly>=4.5.0",

From 2a67b23afd87598fa27ced58aa63b2c1865f1a15 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 16:50:14 -0700
Subject: [PATCH 26/95] Add editorconfig.

---
 .editorconfig | 22 ++++++++++++++++++++++
 1 file changed, 22 insertions(+)
 create mode 100644 .editorconfig

diff --git a/.editorconfig b/.editorconfig
new file mode 100644
index 00000000000..c34fd617ee6
--- /dev/null
+++ b/.editorconfig
@@ -0,0 +1,22 @@
+# top-most EditorConfig file
+root = true
+
+# Unix-style newlines with a newline ending every file
+[*]
+end_of_line = lf
+insert_final_newline = true
+
+# Matches multiple files with brace expansion notation
+# Set default charset
+[*.py]
+charset = utf-8
+
+# 4 space indentation
+[*.py]
+indent_style = space
+indent_size = 4
+
+# Matches the exact files either package.json or .travis.yml
+[{*.{json,yml,yaml}]
+indent_style = space
+indent_size = 2

From 17f61ff63506f7c063b81106a1c4b9f9796f960f Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 17:03:59 -0700
Subject: [PATCH 27/95] Update torch.

---
 .github/workflows/test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 377fe28e21a..baa912a8a3d 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -77,7 +77,7 @@ jobs:
           micromamba activate pmg
           # TODO remove temporary fix. added since uv install torch is flaky.
           # track https://github.com/astral-sh/uv/issues/1921 for resolution
-          pip install torch
+          pip install torch --upgrade
 
           uv pip install numpy cython
           uv pip install --editable '.[${{ matrix.config.extras }}]' --resolution=${{ matrix.config.resolution }}

From a24254a4726e0f1df232809b1a384bcf9efa3dbe Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 17:17:34 -0700
Subject: [PATCH 28/95] Fix .editorconfig.

---
 .editorconfig | 6 +-----
 1 file changed, 1 insertion(+), 5 deletions(-)

diff --git a/.editorconfig b/.editorconfig
index c34fd617ee6..32a321393a5 100644
--- a/.editorconfig
+++ b/.editorconfig
@@ -5,10 +5,6 @@ root = true
 [*]
 end_of_line = lf
 insert_final_newline = true
-
-# Matches multiple files with brace expansion notation
-# Set default charset
-[*.py]
 charset = utf-8
 
 # 4 space indentation
@@ -17,6 +13,6 @@ indent_style = space
 indent_size = 4
 
 # Matches the exact files either package.json or .travis.yml
-[{*.{json,yml,yaml}]
+[*.{json,yml,yaml}]
 indent_style = space
 indent_size = 2

From 2b53fb1cdf08d5022894c0cb4e6960f3c4edcf81 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 17:22:40 -0700
Subject: [PATCH 29/95] Minor yaml formatting.

---
 pymatgen/vis/ElementColorSchemes.yaml | 436 +++++++++++++-------------
 1 file changed, 218 insertions(+), 218 deletions(-)

diff --git a/pymatgen/vis/ElementColorSchemes.yaml b/pymatgen/vis/ElementColorSchemes.yaml
index 1480a741d64..c9896d6c732 100644
--- a/pymatgen/vis/ElementColorSchemes.yaml
+++ b/pymatgen/vis/ElementColorSchemes.yaml
@@ -1,220 +1,220 @@
 Jmol:
-  Ac: [112, 171, 250]
-  Ag: [192, 192, 192]
-  Al: [191, 166, 166]
-  Am: [84, 92, 242]
-  Ar: [128, 209, 227]
-  As: [189, 128, 227]
-  At: [117, 79, 69]
-  Au: [255, 209, 35]
-  B: [255, 181, 181]
-  Ba: [0, 201, 0]
-  Be: [194, 255, 0]
-  Bh: [224, 0, 56]
-  Bi: [158, 79, 181]
-  Bk: [138, 79, 227]
-  Br: [166, 41, 41]
-  C: [144, 144, 144]
-  Ca: [61, 255, 0]
-  Cd: [255, 217, 143]
-  Ce: [255, 255, 199]
-  Cf: [161, 54, 212]
-  Cl: [31, 240, 31]
-  Cm: [120, 92, 227]
-  Co: [240, 144, 160]
-  Cr: [138, 153, 199]
-  Cs: [87, 23, 143]
-  Cu: [200, 128, 51]
-  Db: [209, 0, 79]
-  Dy: [31, 255, 199]
-  Er: [0, 230, 117]
-  Es: [179, 31, 212]
-  Eu: [97, 255, 199]
-  F: [144, 224, 80]
-  Fe: [224, 102, 51]
-  Fm: [179, 31, 186]
-  Fr: [66, 0, 102]
-  Ga: [194, 143, 143]
-  Gd: [69, 255, 199]
-  Ge: [102, 143, 143]
-  H: [255, 255, 255]
-  He: [217, 255, 255]
-  Hf: [77, 194, 255]
-  Hg: [184, 184, 208]
-  Ho: [0, 255, 156]
-  Hs: [230, 0, 46]
-  I: [148, 0, 148]
-  In: [166, 117, 115]
-  Ir: [23, 84, 135]
-  K: [143, 64, 212]
-  Kr: [92, 184, 209]
-  La: [112, 212, 255]
-  Li: [204, 128, 255]
-  Lr: [199, 0, 102]
-  Lu: [0, 171, 36]
-  Md: [179, 13, 166]
-  Mg: [138, 255, 0]
-  Mn: [156, 122, 199]
-  Mo: [84, 181, 181]
-  Mt: [235, 0, 38]
-  N: [48, 80, 248]
-  Na: [171, 92, 242]
-  Nb: [115, 194, 201]
-  Nd: [199, 255, 199]
-  Ne: [179, 227, 245]
-  Ni: [80, 208, 80]
-  'No': [189, 13, 135]
-  Np: [0, 128, 255]
-  O: [255, 13, 13]
-  Os: [38, 102, 150]
-  P: [255, 128, 0]
-  Pa: [0, 161, 255]
-  Pb: [87, 89, 97]
-  Pd: [0, 105, 133]
-  Pm: [163, 255, 199]
-  Po: [171, 92, 0]
-  Pr: [217, 255, 199]
-  Pt: [208, 208, 224]
-  Pu: [0, 107, 255]
-  Ra: [0, 125, 0]
-  Rb: [112, 46, 176]
-  Re: [38, 125, 171]
-  Rf: [204, 0, 89]
-  Rh: [10, 125, 140]
-  Rn: [66, 130, 150]
-  Ru: [36, 143, 143]
-  S: [255, 255, 48]
-  Sb: [158, 99, 181]
-  Sc: [230, 230, 230]
-  Se: [255, 161, 0]
-  Sg: [217, 0, 69]
-  Si: [240, 200, 160]
-  Sm: [143, 255, 199]
-  Sn: [102, 128, 128]
-  Sr: [0, 255, 0]
-  Ta: [77, 166, 255]
-  Tb: [48, 255, 199]
-  Tc: [59, 158, 158]
-  Te: [212, 122, 0]
-  Th: [0, 186, 255]
-  Ti: [191, 194, 199]
-  Tl: [166, 84, 77]
-  Tm: [0, 212, 82]
-  U: [0, 143, 255]
-  V: [166, 166, 171]
-  W: [33, 148, 214]
-  Xe: [66, 158, 176]
-  Y: [148, 255, 255]
-  Yb: [0, 191, 56]
-  Zn: [125, 128, 176]
-  Zr: [148, 224, 224]
+  Ac: [ 112, 171, 250 ]
+  Ag: [ 192, 192, 192 ]
+  Al: [ 191, 166, 166 ]
+  Am: [ 84, 92, 242 ]
+  Ar: [ 128, 209, 227 ]
+  As: [ 189, 128, 227 ]
+  At: [ 117, 79, 69 ]
+  Au: [ 255, 209, 35 ]
+  B: [ 255, 181, 181 ]
+  Ba: [ 0, 201, 0 ]
+  Be: [ 194, 255, 0 ]
+  Bh: [ 224, 0, 56 ]
+  Bi: [ 158, 79, 181 ]
+  Bk: [ 138, 79, 227 ]
+  Br: [ 166, 41, 41 ]
+  C: [ 144, 144, 144 ]
+  Ca: [ 61, 255, 0 ]
+  Cd: [ 255, 217, 143 ]
+  Ce: [ 255, 255, 199 ]
+  Cf: [ 161, 54, 212 ]
+  Cl: [ 31, 240, 31 ]
+  Cm: [ 120, 92, 227 ]
+  Co: [ 240, 144, 160 ]
+  Cr: [ 138, 153, 199 ]
+  Cs: [ 87, 23, 143 ]
+  Cu: [ 200, 128, 51 ]
+  Db: [ 209, 0, 79 ]
+  Dy: [ 31, 255, 199 ]
+  Er: [ 0, 230, 117 ]
+  Es: [ 179, 31, 212 ]
+  Eu: [ 97, 255, 199 ]
+  F: [ 144, 224, 80 ]
+  Fe: [ 224, 102, 51 ]
+  Fm: [ 179, 31, 186 ]
+  Fr: [ 66, 0, 102 ]
+  Ga: [ 194, 143, 143 ]
+  Gd: [ 69, 255, 199 ]
+  Ge: [ 102, 143, 143 ]
+  H: [ 255, 255, 255 ]
+  He: [ 217, 255, 255 ]
+  Hf: [ 77, 194, 255 ]
+  Hg: [ 184, 184, 208 ]
+  Ho: [ 0, 255, 156 ]
+  Hs: [ 230, 0, 46 ]
+  I: [ 148, 0, 148 ]
+  In: [ 166, 117, 115 ]
+  Ir: [ 23, 84, 135 ]
+  K: [ 143, 64, 212 ]
+  Kr: [ 92, 184, 209 ]
+  La: [ 112, 212, 255 ]
+  Li: [ 204, 128, 255 ]
+  Lr: [ 199, 0, 102 ]
+  Lu: [ 0, 171, 36 ]
+  Md: [ 179, 13, 166 ]
+  Mg: [ 138, 255, 0 ]
+  Mn: [ 156, 122, 199 ]
+  Mo: [ 84, 181, 181 ]
+  Mt: [ 235, 0, 38 ]
+  N: [ 48, 80, 248 ]
+  Na: [ 171, 92, 242 ]
+  Nb: [ 115, 194, 201 ]
+  Nd: [ 199, 255, 199 ]
+  Ne: [ 179, 227, 245 ]
+  Ni: [ 80, 208, 80 ]
+  'No': [ 189, 13, 135 ]
+  Np: [ 0, 128, 255 ]
+  O: [ 255, 13, 13 ]
+  Os: [ 38, 102, 150 ]
+  P: [ 255, 128, 0 ]
+  Pa: [ 0, 161, 255 ]
+  Pb: [ 87, 89, 97 ]
+  Pd: [ 0, 105, 133 ]
+  Pm: [ 163, 255, 199 ]
+  Po: [ 171, 92, 0 ]
+  Pr: [ 217, 255, 199 ]
+  Pt: [ 208, 208, 224 ]
+  Pu: [ 0, 107, 255 ]
+  Ra: [ 0, 125, 0 ]
+  Rb: [ 112, 46, 176 ]
+  Re: [ 38, 125, 171 ]
+  Rf: [ 204, 0, 89 ]
+  Rh: [ 10, 125, 140 ]
+  Rn: [ 66, 130, 150 ]
+  Ru: [ 36, 143, 143 ]
+  S: [ 255, 255, 48 ]
+  Sb: [ 158, 99, 181 ]
+  Sc: [ 230, 230, 230 ]
+  Se: [ 255, 161, 0 ]
+  Sg: [ 217, 0, 69 ]
+  Si: [ 240, 200, 160 ]
+  Sm: [ 143, 255, 199 ]
+  Sn: [ 102, 128, 128 ]
+  Sr: [ 0, 255, 0 ]
+  Ta: [ 77, 166, 255 ]
+  Tb: [ 48, 255, 199 ]
+  Tc: [ 59, 158, 158 ]
+  Te: [ 212, 122, 0 ]
+  Th: [ 0, 186, 255 ]
+  Ti: [ 191, 194, 199 ]
+  Tl: [ 166, 84, 77 ]
+  Tm: [ 0, 212, 82 ]
+  U: [ 0, 143, 255 ]
+  V: [ 166, 166, 171 ]
+  W: [ 33, 148, 214 ]
+  Xe: [ 66, 158, 176 ]
+  Y: [ 148, 255, 255 ]
+  Yb: [ 0, 191, 56 ]
+  Zn: [ 125, 128, 176 ]
+  Zr: [ 148, 224, 224 ]
 VESTA:
-  Ac: [112, 171, 250]
-  Ag: [192, 192, 192]
-  Al: [129, 178, 214]
-  Am: [84, 92, 242]
-  Ar: [207, 254, 196]
-  As: [116, 208, 87]
-  At: [117, 79, 69]
-  Au: [255, 209, 35]
-  B: [31, 162, 15]
-  Ba: [0, 201, 0]
-  Be: [94, 215, 123]
-  Bh: [224, 0, 56]
-  Bi: [158, 79, 181]
-  Bk: [138, 79, 227]
-  Br: [126, 49, 2]
-  C: [76, 76, 76]
-  Ca: [90, 150, 189]
-  Cd: [255, 217, 143]
-  Ce: [255, 255, 199]
-  Cf: [161, 54, 212]
-  Cl: [49, 252, 2]
-  Cm: [120, 92, 227]
-  Co: [0, 0, 175]
-  Cr: [0, 0, 158]
-  Cs: [87, 23, 143]
-  Cu: [34, 71, 220]
-  Db: [209, 0, 79]
-  Dy: [31, 255, 199]
-  Er: [0, 230, 117]
-  Es: [179, 31, 212]
-  Eu: [97, 255, 199]
-  F: [176, 185, 230]
-  Fe: [181, 113, 0]
-  Fm: [179, 31, 186]
-  Fr: [66, 0, 102]
-  Ga: [158, 227, 115]
-  Gd: [69, 255, 199]
-  Ge: [126, 110, 166]
-  H: [255, 204, 204]
-  He: [252, 232, 206]
-  Hf: [77, 194, 255]
-  Hg: [184, 184, 208]
-  Ho: [0, 255, 156]
-  Hs: [230, 0, 46]
-  I: [148, 0, 148]
-  In: [166, 117, 115]
-  Ir: [23, 84, 135]
-  K: [161, 33, 246]
-  Kr: [250, 193, 243]
-  La: [90, 196, 73]
-  Li: [134, 223, 115]
-  Lr: [199, 0, 102]
-  Lu: [0, 171, 36]
-  Md: [179, 13, 166]
-  Mg: [251, 123, 21]
-  Mn: [167, 8, 157]
-  Mo: [84, 181, 181]
-  Mt: [235, 0, 38]
-  N: [176, 185, 230]
-  Na: [249, 220, 60]
-  Nb: [115, 194, 201]
-  Nd: [199, 255, 199]
-  Ne: [254, 55, 181]
-  Ni: [183, 187, 189]
-  'No': [189, 13, 135]
-  Np: [0, 128, 255]
-  O: [254, 3, 0]
-  Os: [38, 102, 150]
-  P: [192, 156, 194]
-  Pa: [0, 161, 255]
-  Pb: [87, 89, 97]
-  Pd: [0, 105, 133]
-  Pm: [163, 255, 199]
-  Po: [171, 92, 0]
-  Pr: [217, 255, 199]
-  Pt: [208, 208, 224]
-  Pu: [0, 107, 255]
-  Ra: [0, 125, 0]
-  Rb: [112, 46, 176]
-  Re: [38, 125, 171]
-  Rf: [204, 0, 89]
-  Rh: [10, 125, 140]
-  Rn: [66, 130, 150]
-  Ru: [36, 143, 143]
-  S: [255, 250, 0]
-  Sb: [158, 99, 181]
-  Sc: [181, 99, 171]
-  Se: [154, 239, 15]
-  Sg: [217, 0, 69]
-  Si: [27, 59, 250]
-  Sm: [143, 255, 199]
-  Sn: [154, 142, 185]
-  Sr: [0, 255, 0]
-  Ta: [77, 166, 255]
-  Tb: [48, 255, 199]
-  Tc: [59, 158, 158]
-  Te: [212, 122, 0]
-  Th: [0, 186, 255]
-  Ti: [120, 202, 255]
-  Tl: [166, 84, 77]
-  Tm: [0, 212, 82]
-  U: [0, 143, 255]
-  V: [229, 25, 0]
-  W: [33, 148, 214]
-  Xe: [66, 158, 176]
-  Y: [148, 255, 255]
-  Yb: [0, 191, 56]
-  Zn: [143, 143, 129]
-  Zr: [0, 255, 0]
+  Ac: [ 112, 171, 250 ]
+  Ag: [ 192, 192, 192 ]
+  Al: [ 129, 178, 214 ]
+  Am: [ 84, 92, 242 ]
+  Ar: [ 207, 254, 196 ]
+  As: [ 116, 208, 87 ]
+  At: [ 117, 79, 69 ]
+  Au: [ 255, 209, 35 ]
+  B: [ 31, 162, 15 ]
+  Ba: [ 0, 201, 0 ]
+  Be: [ 94, 215, 123 ]
+  Bh: [ 224, 0, 56 ]
+  Bi: [ 158, 79, 181 ]
+  Bk: [ 138, 79, 227 ]
+  Br: [ 126, 49, 2 ]
+  C: [ 76, 76, 76 ]
+  Ca: [ 90, 150, 189 ]
+  Cd: [ 255, 217, 143 ]
+  Ce: [ 255, 255, 199 ]
+  Cf: [ 161, 54, 212 ]
+  Cl: [ 49, 252, 2 ]
+  Cm: [ 120, 92, 227 ]
+  Co: [ 0, 0, 175 ]
+  Cr: [ 0, 0, 158 ]
+  Cs: [ 87, 23, 143 ]
+  Cu: [ 34, 71, 220 ]
+  Db: [ 209, 0, 79 ]
+  Dy: [ 31, 255, 199 ]
+  Er: [ 0, 230, 117 ]
+  Es: [ 179, 31, 212 ]
+  Eu: [ 97, 255, 199 ]
+  F: [ 176, 185, 230 ]
+  Fe: [ 181, 113, 0 ]
+  Fm: [ 179, 31, 186 ]
+  Fr: [ 66, 0, 102 ]
+  Ga: [ 158, 227, 115 ]
+  Gd: [ 69, 255, 199 ]
+  Ge: [ 126, 110, 166 ]
+  H: [ 255, 204, 204 ]
+  He: [ 252, 232, 206 ]
+  Hf: [ 77, 194, 255 ]
+  Hg: [ 184, 184, 208 ]
+  Ho: [ 0, 255, 156 ]
+  Hs: [ 230, 0, 46 ]
+  I: [ 148, 0, 148 ]
+  In: [ 166, 117, 115 ]
+  Ir: [ 23, 84, 135 ]
+  K: [ 161, 33, 246 ]
+  Kr: [ 250, 193, 243 ]
+  La: [ 90, 196, 73 ]
+  Li: [ 134, 223, 115 ]
+  Lr: [ 199, 0, 102 ]
+  Lu: [ 0, 171, 36 ]
+  Md: [ 179, 13, 166 ]
+  Mg: [ 251, 123, 21 ]
+  Mn: [ 167, 8, 157 ]
+  Mo: [ 84, 181, 181 ]
+  Mt: [ 235, 0, 38 ]
+  N: [ 176, 185, 230 ]
+  Na: [ 249, 220, 60 ]
+  Nb: [ 115, 194, 201 ]
+  Nd: [ 199, 255, 199 ]
+  Ne: [ 254, 55, 181 ]
+  Ni: [ 183, 187, 189 ]
+  'No': [ 189, 13, 135 ]
+  Np: [ 0, 128, 255 ]
+  O: [ 254, 3, 0 ]
+  Os: [ 38, 102, 150 ]
+  P: [ 192, 156, 194 ]
+  Pa: [ 0, 161, 255 ]
+  Pb: [ 87, 89, 97 ]
+  Pd: [ 0, 105, 133 ]
+  Pm: [ 163, 255, 199 ]
+  Po: [ 171, 92, 0 ]
+  Pr: [ 217, 255, 199 ]
+  Pt: [ 208, 208, 224 ]
+  Pu: [ 0, 107, 255 ]
+  Ra: [ 0, 125, 0 ]
+  Rb: [ 112, 46, 176 ]
+  Re: [ 38, 125, 171 ]
+  Rf: [ 204, 0, 89 ]
+  Rh: [ 10, 125, 140 ]
+  Rn: [ 66, 130, 150 ]
+  Ru: [ 36, 143, 143 ]
+  S: [ 255, 250, 0 ]
+  Sb: [ 158, 99, 181 ]
+  Sc: [ 181, 99, 171 ]
+  Se: [ 154, 239, 15 ]
+  Sg: [ 217, 0, 69 ]
+  Si: [ 27, 59, 250 ]
+  Sm: [ 143, 255, 199 ]
+  Sn: [ 154, 142, 185 ]
+  Sr: [ 0, 255, 0 ]
+  Ta: [ 77, 166, 255 ]
+  Tb: [ 48, 255, 199 ]
+  Tc: [ 59, 158, 158 ]
+  Te: [ 212, 122, 0 ]
+  Th: [ 0, 186, 255 ]
+  Ti: [ 120, 202, 255 ]
+  Tl: [ 166, 84, 77 ]
+  Tm: [ 0, 212, 82 ]
+  U: [ 0, 143, 255 ]
+  V: [ 229, 25, 0 ]
+  W: [ 33, 148, 214 ]
+  Xe: [ 66, 158, 176 ]
+  Y: [ 148, 255, 255 ]
+  Yb: [ 0, 191, 56 ]
+  Zn: [ 143, 143, 129 ]
+  Zr: [ 0, 255, 0 ]

From e176836a65e26642b8835ebc69edf8b509cbad23 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 22:26:33 -0700
Subject: [PATCH 30/95] Update editorconfig.

---
 .editorconfig | 8 +++-----
 1 file changed, 3 insertions(+), 5 deletions(-)

diff --git a/.editorconfig b/.editorconfig
index 32a321393a5..6cf8a243c21 100644
--- a/.editorconfig
+++ b/.editorconfig
@@ -1,4 +1,4 @@
-# top-most EditorConfig file
+# https://editorconfig.org/
 root = true
 
 # Unix-style newlines with a newline ending every file
@@ -6,13 +6,11 @@ root = true
 end_of_line = lf
 insert_final_newline = true
 charset = utf-8
-
-# 4 space indentation
-[*.py]
 indent_style = space
 indent_size = 4
+trim_trailing_whitespace = true
+max_line_length = 120
 
 # Matches the exact files either package.json or .travis.yml
 [*.{json,yml,yaml}]
-indent_style = space
 indent_size = 2

From a1060fa0b2dd3049280052e5b7af4e0ca1ba8274 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 22:30:04 -0700
Subject: [PATCH 31/95] Clean up comments on editorxonfig.

---
 .editorconfig | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.editorconfig b/.editorconfig
index 6cf8a243c21..aae2702499b 100644
--- a/.editorconfig
+++ b/.editorconfig
@@ -1,7 +1,7 @@
 # https://editorconfig.org/
 root = true
 
-# Unix-style newlines with a newline ending every file
+# Default settings for all files.
 [*]
 end_of_line = lf
 insert_final_newline = true
@@ -11,6 +11,6 @@ indent_size = 4
 trim_trailing_whitespace = true
 max_line_length = 120
 
-# Matches the exact files either package.json or .travis.yml
+# Set indent size for json and YAML files.
 [*.{json,yml,yaml}]
 indent_size = 2

From 11e5c61faa747f211e8d69ddc7a53e65cb9ef214 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 18 Jun 2024 22:38:16 -0700
Subject: [PATCH 32/95] More cleanup.

---
 .pre-commit-config.yaml | 16 ++++++++--------
 1 file changed, 8 insertions(+), 8 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 0c66fbd86bf..f6b3337836f 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -2,7 +2,7 @@ exclude: ^(docs|tests/files|tasks.py)
 
 ci:
   autoupdate_schedule: monthly
-  skip: [mypy, pyright]
+  skip: [ mypy, pyright ]
   autofix_commit_msg: pre-commit auto-fixes
   autoupdate_commit_msg: pre-commit autoupdate
 
@@ -11,7 +11,7 @@ repos:
     rev: v0.4.8
     hooks:
       - id: ruff
-        args: [--fix, --unsafe-fixes]
+        args: [ --fix, --unsafe-fixes ]
       - id: ruff-format
 
   - repo: https://github.com/pre-commit/pre-commit-hooks
@@ -30,15 +30,15 @@ repos:
     rev: v2.3.0
     hooks:
       - id: codespell
-        stages: [commit, commit-msg]
-        exclude_types: [html]
-        additional_dependencies: [tomli] # needed to read pyproject.toml below py3.11
+        stages: [ commit, commit-msg ]
+        exclude_types: [ html ]
+        additional_dependencies: [ tomli ] # needed to read pyproject.toml below py3.11
 
   - repo: https://github.com/MarcoGorelli/cython-lint
     rev: v0.16.2
     hooks:
       - id: cython-lint
-        args: [--no-pycodestyle]
+        args: [ --no-pycodestyle ]
       - id: double-quote-cython-strings
 
   - repo: https://github.com/adamchainz/blacken-docs
@@ -55,13 +55,13 @@ repos:
         # MD033: no inline HTML
         # MD041: first line in a file should be a top-level heading
         # MD025: single title
-        args: [--disable, MD013, MD024, MD025, MD033, MD041, "--"]
+        args: [ --disable, MD013, MD024, MD025, MD033, MD041, "--" ]
 
   - repo: https://github.com/kynan/nbstripout
     rev: 0.7.1
     hooks:
       - id: nbstripout
-        args: [--drop-empty-cells, --keep-output]
+        args: [ --drop-empty-cells, --keep-output ]
 
   - repo: https://github.com/RobertCraigie/pyright-python
     rev: v1.1.366

From 4a385f9cbaedefd578282a14dcbd82dbf12960e1 Mon Sep 17 00:00:00 2001
From: Andrey Sobolev <andrey.n.sobolev@gmail.com>
Date: Thu, 20 Jun 2024 16:37:20 +0200
Subject: [PATCH 33/95] Accounting for FHI-aims species' defaults  (#3877)

* Added species file class

* SAdded a list of species' defaults

* Added a test on species_defaults

* Added new species defaults to AimsControlIn input

* AIMS tests changed to account for new species' defaults object
---
 pymatgen/io/aims/inputs.py                    | 210 ++++++++++++++++--
 tests/io/aims/conftest.py                     |   9 +-
 tests/io/aims/test_aims_inputs.py             |  50 ++---
 .../io/aims/test_sets/test_relax_generator.py |  16 +-
 .../aims/test_sets/test_static_generator.py   |  19 +-
 5 files changed, 228 insertions(+), 76 deletions(-)

diff --git a/pymatgen/io/aims/inputs.py b/pymatgen/io/aims/inputs.py
index fda6aba8a75..77ce214c437 100644
--- a/pymatgen/io/aims/inputs.py
+++ b/pymatgen/io/aims/inputs.py
@@ -5,8 +5,8 @@
 
 from __future__ import annotations
 
-import gzip
 import os
+import re
 import time
 from copy import deepcopy
 from dataclasses import dataclass, field
@@ -16,8 +16,9 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MontyDecoder, MSONable
+from monty.os.path import zpath
 
-from pymatgen.core import Lattice, Molecule, Structure
+from pymatgen.core import SETTINGS, Element, Lattice, Molecule, Structure
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
@@ -544,8 +545,10 @@ def get_content(
                 content += cube.control_block
 
         content += f"{lim}\n\n"
-        species_dir = self._parameters.get("species_dir", os.environ.get("AIMS_SPECIES_DIR"))
-        content += self.get_species_block(structure, species_dir)
+        species_defaults = self._parameters.get("species_dir", "")
+        if not species_defaults:
+            raise KeyError("Species' defaults not specified in the parameters")
+        content += self.get_species_block(structure, species_defaults)
 
         return content
 
@@ -591,12 +594,15 @@ def write_file(
 
             file.write(content)
 
-    def get_species_block(self, structure: Structure | Molecule, species_dir: str | Path) -> str:
+    def get_species_block(self, structure: Structure | Molecule, basis_set: str | dict[str, str]) -> str:
         """Get the basis set information for a structure
 
         Args:
             structure (Molecule or Structure): The structure to get the basis set information for
-            species_dir (str or Pat:): The directory to find the species files in
+            basis_set (str | dict[str, str]):
+                a name of a basis set (`light`, `tight`...) or a mapping from site labels to basis set names.
+                The name of a basis set can either correspond to the subfolder in `defaults_2020` folder
+                or be a full path from the `FHI-aims/species_defaults` directory.
 
         Returns:
             The block to add to the control.in file for the species
@@ -604,20 +610,8 @@ def get_species_block(self, structure: Structure | Molecule, species_dir: str |
         Raises:
             ValueError: If a file for the species is not found
         """
-        block = ""
-        species = np.unique(structure.species)
-        for sp in species:
-            filename = f"{species_dir}/{sp.Z:02d}_{sp.symbol}_default"
-            if Path(filename).exists():
-                with open(filename) as sf:
-                    block += "".join(sf.readlines())
-            elif Path(f"{filename}.gz").exists():
-                with gzip.open(f"{filename}.gz", mode="rt") as sf:
-                    block += "".join(sf.readlines())
-            else:
-                raise ValueError(f"Species file for {sp.symbol} not found.")
-
-        return block
+        species_defaults = SpeciesDefaults.from_structure(structure, basis_set)
+        return str(species_defaults)
 
     def as_dict(self) -> dict[str, Any]:
         """Get a dictionary representation of the geometry.in file."""
@@ -640,3 +634,179 @@ def from_dict(cls, dct: dict[str, Any]) -> Self:
         decoded = {key: MontyDecoder().process_decoded(val) for key, val in dct.items() if not key.startswith("@")}
 
         return cls(_parameters=decoded["parameters"])
+
+
+class AimsSpeciesFile:
+    """An FHI-aims single species' defaults file."""
+
+    def __init__(self, data: str, label: str | None = None) -> None:
+        """
+        Args:
+            data (str): A string of the complete species defaults file
+            label (str): A string representing the name of species
+        """
+        self.data = data
+        self.label = label
+        if self.label is None:
+            for line in data.splitlines():
+                if "species" in line:
+                    self.label = line.split()[1]
+
+    @classmethod
+    def from_file(cls, filename: str, label: str | None = None) -> AimsSpeciesFile:
+        """Initialize from file.
+
+        Args:
+            filename (str): The filename of the species' defaults file
+            label (str): A string representing the name of species
+
+        Returns:
+            The AimsSpeciesFile instance
+        """
+        with zopen(filename, mode="rt") as file:
+            return cls(file.read(), label)
+
+    @classmethod
+    def from_element_and_basis_name(cls, element: str, basis: str, *, label: str | None = None) -> AimsSpeciesFile:
+        """Initialize from element and basis names.
+
+        Args:
+            element (str): the element name (not to confuse with the species)
+            basis (str): the directory in which the species' defaults file is located relative to the
+                root `species_defaults` (or `species_defaults/defaults_2020`) directory.`.
+            label (str): A string representing the name of species. If not specified,
+                then equal to element
+
+        Returns:
+            an AimsSpeciesFile instance
+        """
+        # check if element is in the Periodic Table (+ Emptium)
+        if element != "Emptium":
+            if not hasattr(Element, element):
+                raise ValueError(f"{element} is not a valid element name.")
+            el_obj = Element(element)
+            species_file_name = f"{el_obj.Z:02}_{element}_default"
+        else:
+            species_file_name = "00_Emptium_default"
+
+        aims_species_dir = SETTINGS.get("AIMS_SPECIES_DIR")
+        if aims_species_dir is None:
+            raise ValueError(
+                "No AIMS_SPECIES_DIR variable found in the config file. "
+                "Please set the variable in ~/.config/.pmgrc.yaml to the root of `species_defaults` "
+                "folder in FHIaims/ directory."
+            )
+        paths_to_try = [
+            (Path(aims_species_dir) / basis / species_file_name).expanduser().as_posix(),
+            (Path(aims_species_dir) / "defaults_2020" / basis / species_file_name).expanduser().as_posix(),
+        ]
+        for path in paths_to_try:
+            path = zpath(path)
+            if os.path.isfile(path):
+                return cls.from_file(path, label)
+
+        raise RuntimeError(
+            f"Can't find the species' defaults file for {element} in {basis} basis set. Paths tried: {paths_to_try}"
+        )
+
+    def __str__(self):
+        """String representation of the species' defaults file"""
+        return re.sub(r"^ *species +\w+", f"  species        {self.label}", self.data, flags=re.MULTILINE)
+
+    @property
+    def element(self) -> str:
+        match = re.search(r"^ *species +(\w+)", self.data, flags=re.MULTILINE)
+        if match is None:
+            raise ValueError("Can't find element in species' defaults file")
+        return match.group(1)
+
+    def as_dict(self) -> dict[str, Any]:
+        """Dictionary representation of the species' defaults file."""
+        return {"label": self.label, "data": self.data, "@module": type(self).__module__, "@class": type(self).__name__}
+
+    @classmethod
+    def from_dict(cls, dct: dict[str, Any]) -> AimsSpeciesFile:
+        """Deserialization of the AimsSpeciesFile object"""
+        return AimsSpeciesFile(data=dct["data"], label=dct["label"])
+
+
+class SpeciesDefaults(list, MSONable):
+    """A list containing a set of species' defaults objects with
+    methods to read and write them to files
+    """
+
+    def __init__(
+        self,
+        labels: Sequence[str],
+        basis_set: str | dict[str, str],
+        *,
+        elements: dict[str, str] | None = None,
+    ) -> None:
+        """
+        Args:
+            labels (list[str]): a list of labels, for which to build species' defaults
+            basis_set (str | dict[str, str]):
+                a name of a basis set (`light`, `tight`...) or a mapping from site labels to basis set names.
+                The name of a basis set can either correspond to the subfolder in `defaults_2020` folder
+                or be a full path from the `FHI-aims/species_defaults` directory.
+            elements (dict[str, str] | None):
+                a mapping from site labels to elements. If some label is not in this mapping,
+                it coincides with an element.
+        """
+        super().__init__()
+        self.labels = labels
+        self.basis_set = basis_set
+        if elements is None:
+            elements = {}
+        self.elements = {}
+        for label in self.labels:
+            self.elements[label] = elements.get(label, label)
+        self._set_species()
+
+    def _set_species(self) -> None:
+        """Initialize species defaults from the instance data"""
+        del self[:]
+
+        for label in self.labels:
+            el = self.elements[label]
+            if isinstance(self.basis_set, dict):
+                basis_set = self.basis_set.get(label, None)
+                if basis_set is None:
+                    raise ValueError(f"Basis set not found for specie {label} (represented by element {el})")
+            else:
+                basis_set = self.basis_set
+            self.append(AimsSpeciesFile.from_element_and_basis_name(el, basis_set, label=label))
+
+    def __str__(self):
+        """String representation of the species' defaults"""
+        return "".join([str(x) for x in self])
+
+    @classmethod
+    def from_structure(cls, struct: Structure | Molecule, basis_set: str | dict[str, str]):
+        """Initialize species defaults from a structure."""
+        labels = []
+        elements = {}
+        for label, el in sorted(zip(struct.labels, struct.species)):
+            if not isinstance(el, Element):
+                raise TypeError("FHI-aims does not support fractional compositions")
+            if (label is None) or (el is None):
+                raise ValueError("Something is terribly wrong with the structure")
+            if label not in labels:
+                labels.append(label)
+                elements[label] = el.name
+        return SpeciesDefaults(labels, basis_set, elements=elements)
+
+    def to_dict(self):
+        """Dictionary representation of the species' defaults"""
+        return {
+            "labels": self.labels,
+            "elements": self.elements,
+            "basis_set": self.basis_set,
+            "@module": type(self).__module__,
+            "@class": type(self).__name__,
+        }
+
+    @classmethod
+    def from_dict(cls, dct: dict[str, Any]) -> SpeciesDefaults:
+        """Deserialization of the SpeciesDefaults object"""
+        return SpeciesDefaults(dct["labels"], dct["basis_set"], elements=dct["elements"])
diff --git a/tests/io/aims/conftest.py b/tests/io/aims/conftest.py
index 9d13f62dc56..5060ba4b259 100644
--- a/tests/io/aims/conftest.py
+++ b/tests/io/aims/conftest.py
@@ -4,9 +4,16 @@
 
 import pytest
 
+from pymatgen.core import SETTINGS
+
 module_dir = os.path.dirname(__file__)
 
 
 @pytest.fixture(autouse=True)
 def _set_aims_species_dir_env_var(monkeypatch: pytest.MonkeyPatch) -> None:
-    monkeypatch.setenv("AIMS_SPECIES_DIR", f"{module_dir}/species_directory/light")
+    monkeypatch.setenv("AIMS_SPECIES_DIR", f"{module_dir}/species_directory")
+
+
+@pytest.fixture(autouse=True)
+def _set_aims_species_dir_settings(monkeypatch: pytest.MonkeyPatch):
+    monkeypatch.setitem(SETTINGS, "AIMS_SPECIES_DIR", f"{module_dir}/species_directory")
diff --git a/tests/io/aims/test_aims_inputs.py b/tests/io/aims/test_aims_inputs.py
index d0b0d5a30c4..47c0f59d792 100644
--- a/tests/io/aims/test_aims_inputs.py
+++ b/tests/io/aims/test_aims_inputs.py
@@ -9,12 +9,15 @@
 from monty.json import MontyDecoder, MontyEncoder
 from numpy.testing import assert_allclose
 
+from pymatgen.core import SETTINGS
 from pymatgen.io.aims.inputs import (
     ALLOWED_AIMS_CUBE_TYPES,
     ALLOWED_AIMS_CUBE_TYPES_STATE,
     AimsControlIn,
     AimsCube,
     AimsGeometryIn,
+    AimsSpeciesFile,
+    SpeciesDefaults,
 )
 from pymatgen.util.testing.aims import compare_single_files as compare_files
 
@@ -164,7 +167,7 @@ def test_aims_control_in(tmp_path: Path):
         "compute_forces": True,
         "relax_geometry": ["trm", "1e-3"],
         "batch_size_limit": 200,
-        "species_dir": str(TEST_DIR.parent / "species_directory/light"),
+        "species_dir": "light",
     }
 
     aims_control = AimsControlIn(parameters.copy())
@@ -204,30 +207,27 @@ def test_aims_control_in(tmp_path: Path):
     compare_files(TEST_DIR / "control.in.si", f"{tmp_path}/control.in")
 
 
-def test_aims_control_in_default_species_dir(tmp_path: Path, monkeypatch: pytest.MonkeyPatch):
-    monkeypatch.setenv("AIMS_SPECIES_DIR", str(TEST_DIR.parent / "species_directory/light"))
+def test_species_file(monkeypatch: pytest.MonkeyPatch):
+    """Tests an AimsSpeciesFile class"""
+    monkeypatch.setitem(SETTINGS, "AIMS_SPECIES_DIR", str(TEST_DIR.parent / "species_directory"))
+    species_file = AimsSpeciesFile.from_element_and_basis_name("Si", "light", label="Si_surface")
+    assert species_file.label == "Si_surface"
+    assert species_file.element == "Si"
 
-    parameters = {
-        "cubes": [
-            AimsCube(type="eigenstate 1", points=[10, 10, 10]),
-            AimsCube(type="total_density", points=[10, 10, 10]),
-        ],
-        "xc": "LDA",
-        "smearing": ["fermi-dirac", 0.01],
-        "vdw_correction_hirshfeld": True,
-        "compute_forces": True,
-        "relax_geometry": ["trm", "1e-3"],
-        "batch_size_limit": 200,
-        "output": ["band 0 0 0 0.5 0 0.5 10 G X", "band 0 0 0 0.5 0.5 0.5 10 G L"],
-        "k_grid": [1, 1, 1],
-    }
-
-    aims_control = AimsControlIn(parameters.copy())
-
-    for key, val in parameters.items():
-        assert aims_control[key] == val
 
+def test_species_defaults(monkeypatch: pytest.MonkeyPatch):
+    """Tests an AimsSpeciesDefaults class"""
+    monkeypatch.setitem(SETTINGS, "AIMS_SPECIES_DIR", str(TEST_DIR.parent / "species_directory"))
     si = AimsGeometryIn.from_file(TEST_DIR / "geometry.in.si.gz").structure
-
-    aims_control.write_file(si, directory=tmp_path, verbose_header=True, overwrite=True)
-    compare_files(TEST_DIR / "control.in.si.no_sd", f"{tmp_path}/control.in")
+    species_defaults = SpeciesDefaults.from_structure(si, "light")
+    assert species_defaults.labels == [
+        "Si",
+    ]
+    assert species_defaults.elements == {"Si": "Si"}
+
+    si.relabel_sites()
+    species_defaults = SpeciesDefaults.from_structure(si, "light")
+    assert species_defaults.labels == ["Si_1", "Si_2"]
+    assert species_defaults.elements == {"Si_1": "Si", "Si_2": "Si"}
+    assert "Si_1" in str(species_defaults)
+    assert "Si_2" in str(species_defaults)
diff --git a/tests/io/aims/test_sets/test_relax_generator.py b/tests/io/aims/test_sets/test_relax_generator.py
index 93fdfca329b..1f2798c1514 100644
--- a/tests/io/aims/test_sets/test_relax_generator.py
+++ b/tests/io/aims/test_sets/test_relax_generator.py
@@ -12,29 +12,17 @@
 
 def test_relax_si(tmp_path):
     params = {
-        "species_dir": str(species_dir / "light"),
+        "species_dir": "light",
         "k_grid": [2, 2, 2],
     }
     comp_system(Si, params, "relax-si/", tmp_path, ref_path, RelaxSetGenerator)
 
 
 def test_relax_si_no_kgrid(tmp_path):
-    params = {"species_dir": str(species_dir / "light")}
+    params = {"species_dir": "light"}
     comp_system(Si, params, "relax-no-kgrid-si", tmp_path, ref_path, RelaxSetGenerator)
 
 
-def test_relax_default_species_dir(tmp_path):
-    params = {"k_grid": [2, 2, 2]}
-
-    comp_system(Si, params, "relax-si", tmp_path, ref_path, RelaxSetGenerator)
-
-
 def test_relax_o2(tmp_path):
     params = {"species_dir": str(species_dir / "light")}
     comp_system(O2, params, "relax-o2", tmp_path, ref_path, RelaxSetGenerator)
-
-
-def test_relax_default_species_dir_o2(tmp_path):
-    params = {"k_grid": [2, 2, 2]}
-
-    comp_system(O2, params, "relax-o2", tmp_path, ref_path, RelaxSetGenerator)
diff --git a/tests/io/aims/test_sets/test_static_generator.py b/tests/io/aims/test_sets/test_static_generator.py
index 4dd5c5879fa..39415758b1e 100644
--- a/tests/io/aims/test_sets/test_static_generator.py
+++ b/tests/io/aims/test_sets/test_static_generator.py
@@ -6,35 +6,22 @@
 from pymatgen.util.testing.aims import O2, Si, comp_system
 
 module_dir = Path(__file__).resolve().parents[1]
-species_dir = module_dir / "species_directory"
 ref_path = (module_dir / "aims_input_generator_ref").resolve()
 
 
 def test_static_si(tmp_path):
     parameters = {
-        "species_dir": str(species_dir / "light"),
+        "species_dir": "light",
         "k_grid": [2, 2, 2],
     }
     comp_system(Si, parameters, "static-si", tmp_path, ref_path, StaticSetGenerator)
 
 
 def test_static_si_no_kgrid(tmp_path):
-    parameters = {"species_dir": str(species_dir / "light")}
+    parameters = {"species_dir": "light"}
     comp_system(Si, parameters, "static-no-kgrid-si", tmp_path, ref_path, StaticSetGenerator)
 
 
-def test_static_default_species_dir(tmp_path):
-    parameters = {"k_grid": [2, 2, 2]}
-
-    comp_system(Si, parameters, "static-si", tmp_path, ref_path, StaticSetGenerator)
-
-
 def test_static_o2(tmp_path):
-    parameters = {"species_dir": str(species_dir / "light")}
-    comp_system(O2, parameters, "static-o2", tmp_path, ref_path, StaticSetGenerator)
-
-
-def test_static_default_species_dir_o2(tmp_path):
-    parameters = {"k_grid": [2, 2, 2]}
-
+    parameters = {"species_dir": "light"}
     comp_system(O2, parameters, "static-o2", tmp_path, ref_path, StaticSetGenerator)

From 247666d37206a284cfb5271c7966b7acf59df2c9 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 07:53:18 -0700
Subject: [PATCH 34/95] Add pdm.lock.

---
 pdm.lock       | 1360 ++++++++++++++++++++++++++++++++++++++++++++++++
 pyproject.toml |   15 +
 2 files changed, 1375 insertions(+)
 create mode 100644 pdm.lock

diff --git a/pdm.lock b/pdm.lock
new file mode 100644
index 00000000000..05be24ec608
--- /dev/null
+++ b/pdm.lock
@@ -0,0 +1,1360 @@
+# This file is @generated by PDM.
+# It is not intended for manual editing.
+
+[metadata]
+groups = ["default", "test"]
+strategy = ["cross_platform", "inherit_metadata"]
+lock_version = "4.4.1"
+content_hash = "sha256:2177bd2d7ed222eed37f88bcf669fcf82be6bd35d3cf2c5f9e11dfc4e4ce776f"
+
+[[package]]
+name = "certifi"
+version = "2024.6.2"
+requires_python = ">=3.6"
+summary = "Python package for providing Mozilla's CA Bundle."
+groups = ["default"]
+files = [
+    {file = "certifi-2024.6.2-py3-none-any.whl", hash = "sha256:ddc6c8ce995e6987e7faf5e3f1b02b302836a0e5d98ece18392cb1a36c72ad56"},
+    {file = "certifi-2024.6.2.tar.gz", hash = "sha256:3cd43f1c6fa7dedc5899d69d3ad0398fd018ad1a17fba83ddaf78aa46c747516"},
+]
+
+[[package]]
+name = "cfgv"
+version = "3.4.0"
+requires_python = ">=3.8"
+summary = "Validate configuration and produce human readable error messages."
+groups = ["test"]
+files = [
+    {file = "cfgv-3.4.0-py2.py3-none-any.whl", hash = "sha256:b7265b1f29fd3316bfcd2b330d63d024f2bfd8bcb8b0272f8e19a504856c48f9"},
+    {file = "cfgv-3.4.0.tar.gz", hash = "sha256:e52591d4c5f5dead8e0f673fb16db7949d2cfb3f7da4582893288f0ded8fe560"},
+]
+
+[[package]]
+name = "charset-normalizer"
+version = "3.3.2"
+requires_python = ">=3.7.0"
+summary = "The Real First Universal Charset Detector. Open, modern and actively maintained alternative to Chardet."
+groups = ["default"]
+files = [
+    {file = "charset-normalizer-3.3.2.tar.gz", hash = "sha256:f30c3cb33b24454a82faecaf01b19c18562b1e89558fb6c56de4d9118a032fd5"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:25baf083bf6f6b341f4121c2f3c548875ee6f5339300e08be3f2b2ba1721cdd3"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:06435b539f889b1f6f4ac1758871aae42dc3a8c0e24ac9e60c2384973ad73027"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:9063e24fdb1e498ab71cb7419e24622516c4a04476b17a2dab57e8baa30d6e03"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:6897af51655e3691ff853668779c7bad41579facacf5fd7253b0133308cf000d"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:1d3193f4a680c64b4b6a9115943538edb896edc190f0b222e73761716519268e"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:cd70574b12bb8a4d2aaa0094515df2463cb429d8536cfb6c7ce983246983e5a6"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:8465322196c8b4d7ab6d1e049e4c5cb460d0394da4a27d23cc242fbf0034b6b5"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:a9a8e9031d613fd2009c182b69c7b2c1ef8239a0efb1df3f7c8da66d5dd3d537"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:beb58fe5cdb101e3a055192ac291b7a21e3b7ef4f67fa1d74e331a7f2124341c"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-musllinux_1_1_i686.whl", hash = "sha256:e06ed3eb3218bc64786f7db41917d4e686cc4856944f53d5bdf83a6884432e12"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-musllinux_1_1_ppc64le.whl", hash = "sha256:2e81c7b9c8979ce92ed306c249d46894776a909505d8f5a4ba55b14206e3222f"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-musllinux_1_1_s390x.whl", hash = "sha256:572c3763a264ba47b3cf708a44ce965d98555f618ca42c926a9c1616d8f34269"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:fd1abc0d89e30cc4e02e4064dc67fcc51bd941eb395c502aac3ec19fab46b519"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-win32.whl", hash = "sha256:3d47fa203a7bd9c5b6cee4736ee84ca03b8ef23193c0d1ca99b5089f72645c73"},
+    {file = "charset_normalizer-3.3.2-cp310-cp310-win_amd64.whl", hash = "sha256:10955842570876604d404661fbccbc9c7e684caf432c09c715ec38fbae45ae09"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-macosx_10_9_universal2.whl", hash = "sha256:802fe99cca7457642125a8a88a084cef28ff0cf9407060f7b93dca5aa25480db"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:573f6eac48f4769d667c4442081b1794f52919e7edada77495aaed9236d13a96"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:549a3a73da901d5bc3ce8d24e0600d1fa85524c10287f6004fbab87672bf3e1e"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:f27273b60488abe721a075bcca6d7f3964f9f6f067c8c4c605743023d7d3944f"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:1ceae2f17a9c33cb48e3263960dc5fc8005351ee19db217e9b1bb15d28c02574"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:65f6f63034100ead094b8744b3b97965785388f308a64cf8d7c34f2f2e5be0c4"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:753f10e867343b4511128c6ed8c82f7bec3bd026875576dfd88483c5c73b2fd8"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:4a78b2b446bd7c934f5dcedc588903fb2f5eec172f3d29e52a9096a43722adfc"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:e537484df0d8f426ce2afb2d0f8e1c3d0b114b83f8850e5f2fbea0e797bd82ae"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-musllinux_1_1_i686.whl", hash = "sha256:eb6904c354526e758fda7167b33005998fb68c46fbc10e013ca97f21ca5c8887"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-musllinux_1_1_ppc64le.whl", hash = "sha256:deb6be0ac38ece9ba87dea880e438f25ca3eddfac8b002a2ec3d9183a454e8ae"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-musllinux_1_1_s390x.whl", hash = "sha256:4ab2fe47fae9e0f9dee8c04187ce5d09f48eabe611be8259444906793ab7cbce"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:80402cd6ee291dcb72644d6eac93785fe2c8b9cb30893c1af5b8fdd753b9d40f"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-win32.whl", hash = "sha256:7cd13a2e3ddeed6913a65e66e94b51d80a041145a026c27e6bb76c31a853c6ab"},
+    {file = "charset_normalizer-3.3.2-cp311-cp311-win_amd64.whl", hash = "sha256:663946639d296df6a2bb2aa51b60a2454ca1cb29835324c640dafb5ff2131a77"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-macosx_10_9_universal2.whl", hash = "sha256:0b2b64d2bb6d3fb9112bafa732def486049e63de9618b5843bcdd081d8144cd8"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:ddbb2551d7e0102e7252db79ba445cdab71b26640817ab1e3e3648dad515003b"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:55086ee1064215781fff39a1af09518bc9255b50d6333f2e4c74ca09fac6a8f6"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:8f4a014bc36d3c57402e2977dada34f9c12300af536839dc38c0beab8878f38a"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:a10af20b82360ab00827f916a6058451b723b4e65030c5a18577c8b2de5b3389"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:8d756e44e94489e49571086ef83b2bb8ce311e730092d2c34ca8f7d925cb20aa"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:90d558489962fd4918143277a773316e56c72da56ec7aa3dc3dbbe20fdfed15b"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:6ac7ffc7ad6d040517be39eb591cac5ff87416c2537df6ba3cba3bae290c0fed"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:7ed9e526742851e8d5cc9e6cf41427dfc6068d4f5a3bb03659444b4cabf6bc26"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-musllinux_1_1_i686.whl", hash = "sha256:8bdb58ff7ba23002a4c5808d608e4e6c687175724f54a5dade5fa8c67b604e4d"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-musllinux_1_1_ppc64le.whl", hash = "sha256:6b3251890fff30ee142c44144871185dbe13b11bab478a88887a639655be1068"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-musllinux_1_1_s390x.whl", hash = "sha256:b4a23f61ce87adf89be746c8a8974fe1c823c891d8f86eb218bb957c924bb143"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:efcb3f6676480691518c177e3b465bcddf57cea040302f9f4e6e191af91174d4"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-win32.whl", hash = "sha256:d965bba47ddeec8cd560687584e88cf699fd28f192ceb452d1d7ee807c5597b7"},
+    {file = "charset_normalizer-3.3.2-cp312-cp312-win_amd64.whl", hash = "sha256:96b02a3dc4381e5494fad39be677abcb5e6634bf7b4fa83a6dd3112607547001"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:c235ebd9baae02f1b77bcea61bce332cb4331dc3617d254df3323aa01ab47bd4"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:5b4c145409bef602a690e7cfad0a15a55c13320ff7a3ad7ca59c13bb8ba4d45d"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:68d1f8a9e9e37c1223b656399be5d6b448dea850bed7d0f87a8311f1ff3dabb0"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:22afcb9f253dac0696b5a4be4a1c0f8762f8239e21b99680099abd9b2b1b2269"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:e27ad930a842b4c5eb8ac0016b0a54f5aebbe679340c26101df33424142c143c"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:1f79682fbe303db92bc2b1136016a38a42e835d932bab5b3b1bfcfbf0640e519"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:b261ccdec7821281dade748d088bb6e9b69e6d15b30652b74cbbac25e280b796"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:122c7fa62b130ed55f8f285bfd56d5f4b4a5b503609d181f9ad85e55c89f4185"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:d0eccceffcb53201b5bfebb52600a5fb483a20b61da9dbc885f8b103cbe7598c"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-musllinux_1_1_i686.whl", hash = "sha256:9f96df6923e21816da7e0ad3fd47dd8f94b2a5ce594e00677c0013018b813458"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-musllinux_1_1_ppc64le.whl", hash = "sha256:7f04c839ed0b6b98b1a7501a002144b76c18fb1c1850c8b98d458ac269e26ed2"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-musllinux_1_1_s390x.whl", hash = "sha256:34d1c8da1e78d2e001f363791c98a272bb734000fcef47a491c1e3b0505657a8"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:ff8fa367d09b717b2a17a052544193ad76cd49979c805768879cb63d9ca50561"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-win32.whl", hash = "sha256:aed38f6e4fb3f5d6bf81bfa990a07806be9d83cf7bacef998ab1a9bd660a581f"},
+    {file = "charset_normalizer-3.3.2-cp39-cp39-win_amd64.whl", hash = "sha256:b01b88d45a6fcb69667cd6d2f7a9aeb4bf53760d7fc536bf679ec94fe9f3ff3d"},
+    {file = "charset_normalizer-3.3.2-py3-none-any.whl", hash = "sha256:3e4d1f6587322d2788836a99c69062fbb091331ec940e02d12d179c1d53e25fc"},
+]
+
+[[package]]
+name = "colorama"
+version = "0.4.6"
+requires_python = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7"
+summary = "Cross-platform colored terminal text."
+groups = ["default", "test"]
+marker = "sys_platform == \"win32\" or platform_system == \"Windows\""
+files = [
+    {file = "colorama-0.4.6-py2.py3-none-any.whl", hash = "sha256:4f1d9991f5acc0ca119f9d443620b77f9d6b33703e51011c16baf57afb285fc6"},
+    {file = "colorama-0.4.6.tar.gz", hash = "sha256:08695f5cb7ed6e0531a20572697297273c47b8cae5a63ffc6d6ed5c201be6e44"},
+]
+
+[[package]]
+name = "contourpy"
+version = "1.2.1"
+requires_python = ">=3.9"
+summary = "Python library for calculating contours of 2D quadrilateral grids"
+groups = ["default"]
+dependencies = [
+    "numpy>=1.20",
+]
+files = [
+    {file = "contourpy-1.2.1-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:bd7c23df857d488f418439686d3b10ae2fbf9bc256cd045b37a8c16575ea1040"},
+    {file = "contourpy-1.2.1-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:5b9eb0ca724a241683c9685a484da9d35c872fd42756574a7cfbf58af26677fd"},
+    {file = "contourpy-1.2.1-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4c75507d0a55378240f781599c30e7776674dbaf883a46d1c90f37e563453480"},
+    {file = "contourpy-1.2.1-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:11959f0ce4a6f7b76ec578576a0b61a28bdc0696194b6347ba3f1c53827178b9"},
+    {file = "contourpy-1.2.1-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:eb3315a8a236ee19b6df481fc5f997436e8ade24a9f03dfdc6bd490fea20c6da"},
+    {file = "contourpy-1.2.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:39f3ecaf76cd98e802f094e0d4fbc6dc9c45a8d0c4d185f0f6c2234e14e5f75b"},
+    {file = "contourpy-1.2.1-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:94b34f32646ca0414237168d68a9157cb3889f06b096612afdd296003fdd32fd"},
+    {file = "contourpy-1.2.1-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:457499c79fa84593f22454bbd27670227874cd2ff5d6c84e60575c8b50a69619"},
+    {file = "contourpy-1.2.1-cp310-cp310-win32.whl", hash = "sha256:ac58bdee53cbeba2ecad824fa8159493f0bf3b8ea4e93feb06c9a465d6c87da8"},
+    {file = "contourpy-1.2.1-cp310-cp310-win_amd64.whl", hash = "sha256:9cffe0f850e89d7c0012a1fb8730f75edd4320a0a731ed0c183904fe6ecfc3a9"},
+    {file = "contourpy-1.2.1-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:6022cecf8f44e36af10bd9118ca71f371078b4c168b6e0fab43d4a889985dbb5"},
+    {file = "contourpy-1.2.1-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:ef5adb9a3b1d0c645ff694f9bca7702ec2c70f4d734f9922ea34de02294fdf72"},
+    {file = "contourpy-1.2.1-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:6150ffa5c767bc6332df27157d95442c379b7dce3a38dff89c0f39b63275696f"},
+    {file = "contourpy-1.2.1-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:4c863140fafc615c14a4bf4efd0f4425c02230eb8ef02784c9a156461e62c965"},
+    {file = "contourpy-1.2.1-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:00e5388f71c1a0610e6fe56b5c44ab7ba14165cdd6d695429c5cd94021e390b2"},
+    {file = "contourpy-1.2.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d4492d82b3bc7fbb7e3610747b159869468079fe149ec5c4d771fa1f614a14df"},
+    {file = "contourpy-1.2.1-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:49e70d111fee47284d9dd867c9bb9a7058a3c617274900780c43e38d90fe1205"},
+    {file = "contourpy-1.2.1-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:b59c0ffceff8d4d3996a45f2bb6f4c207f94684a96bf3d9728dbb77428dd8cb8"},
+    {file = "contourpy-1.2.1-cp311-cp311-win32.whl", hash = "sha256:7b4182299f251060996af5249c286bae9361fa8c6a9cda5efc29fe8bfd6062ec"},
+    {file = "contourpy-1.2.1-cp311-cp311-win_amd64.whl", hash = "sha256:2855c8b0b55958265e8b5888d6a615ba02883b225f2227461aa9127c578a4922"},
+    {file = "contourpy-1.2.1-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:62828cada4a2b850dbef89c81f5a33741898b305db244904de418cc957ff05dc"},
+    {file = "contourpy-1.2.1-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:309be79c0a354afff9ff7da4aaed7c3257e77edf6c1b448a779329431ee79d7e"},
+    {file = "contourpy-1.2.1-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:2e785e0f2ef0d567099b9ff92cbfb958d71c2d5b9259981cd9bee81bd194c9a4"},
+    {file = "contourpy-1.2.1-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:1cac0a8f71a041aa587410424ad46dfa6a11f6149ceb219ce7dd48f6b02b87a7"},
+    {file = "contourpy-1.2.1-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:af3f4485884750dddd9c25cb7e3915d83c2db92488b38ccb77dd594eac84c4a0"},
+    {file = "contourpy-1.2.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9ce6889abac9a42afd07a562c2d6d4b2b7134f83f18571d859b25624a331c90b"},
+    {file = "contourpy-1.2.1-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:a1eea9aecf761c661d096d39ed9026574de8adb2ae1c5bd7b33558af884fb2ce"},
+    {file = "contourpy-1.2.1-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:187fa1d4c6acc06adb0fae5544c59898ad781409e61a926ac7e84b8f276dcef4"},
+    {file = "contourpy-1.2.1-cp312-cp312-win32.whl", hash = "sha256:c2528d60e398c7c4c799d56f907664673a807635b857df18f7ae64d3e6ce2d9f"},
+    {file = "contourpy-1.2.1-cp312-cp312-win_amd64.whl", hash = "sha256:1a07fc092a4088ee952ddae19a2b2a85757b923217b7eed584fdf25f53a6e7ce"},
+    {file = "contourpy-1.2.1-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:bb6834cbd983b19f06908b45bfc2dad6ac9479ae04abe923a275b5f48f1a186b"},
+    {file = "contourpy-1.2.1-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:1d59e739ab0e3520e62a26c60707cc3ab0365d2f8fecea74bfe4de72dc56388f"},
+    {file = "contourpy-1.2.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:bd3db01f59fdcbce5b22afad19e390260d6d0222f35a1023d9adc5690a889364"},
+    {file = "contourpy-1.2.1-cp39-cp39-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:a12a813949e5066148712a0626895c26b2578874e4cc63160bb007e6df3436fe"},
+    {file = "contourpy-1.2.1-cp39-cp39-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:fe0ccca550bb8e5abc22f530ec0466136379c01321fd94f30a22231e8a48d985"},
+    {file = "contourpy-1.2.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:e1d59258c3c67c865435d8fbeb35f8c59b8bef3d6f46c1f29f6123556af28445"},
+    {file = "contourpy-1.2.1-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:f32c38afb74bd98ce26de7cc74a67b40afb7b05aae7b42924ea990d51e4dac02"},
+    {file = "contourpy-1.2.1-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:d31a63bc6e6d87f77d71e1abbd7387ab817a66733734883d1fc0021ed9bfa083"},
+    {file = "contourpy-1.2.1-cp39-cp39-win32.whl", hash = "sha256:ddcb8581510311e13421b1f544403c16e901c4e8f09083c881fab2be80ee31ba"},
+    {file = "contourpy-1.2.1-cp39-cp39-win_amd64.whl", hash = "sha256:10a37ae557aabf2509c79715cd20b62e4c7c28b8cd62dd7d99e5ed3ce28c3fd9"},
+    {file = "contourpy-1.2.1-pp39-pypy39_pp73-macosx_10_9_x86_64.whl", hash = "sha256:a31f94983fecbac95e58388210427d68cd30fe8a36927980fab9c20062645609"},
+    {file = "contourpy-1.2.1-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:ef2b055471c0eb466033760a521efb9d8a32b99ab907fc8358481a1dd29e3bd3"},
+    {file = "contourpy-1.2.1-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:b33d2bc4f69caedcd0a275329eb2198f560b325605810895627be5d4b876bf7f"},
+    {file = "contourpy-1.2.1.tar.gz", hash = "sha256:4d8908b3bee1c889e547867ca4cdc54e5ab6be6d3e078556814a22457f49423c"},
+]
+
+[[package]]
+name = "coverage"
+version = "7.5.3"
+requires_python = ">=3.8"
+summary = "Code coverage measurement for Python"
+groups = ["test"]
+files = [
+    {file = "coverage-7.5.3-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:a6519d917abb15e12380406d721e37613e2a67d166f9fb7e5a8ce0375744cd45"},
+    {file = "coverage-7.5.3-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:aea7da970f1feccf48be7335f8b2ca64baf9b589d79e05b9397a06696ce1a1ec"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:923b7b1c717bd0f0f92d862d1ff51d9b2b55dbbd133e05680204465f454bb286"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:62bda40da1e68898186f274f832ef3e759ce929da9a9fd9fcf265956de269dbc"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d8b7339180d00de83e930358223c617cc343dd08e1aa5ec7b06c3a121aec4e1d"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:25a5caf742c6195e08002d3b6c2dd6947e50efc5fc2c2205f61ecb47592d2d83"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_i686.whl", hash = "sha256:05ac5f60faa0c704c0f7e6a5cbfd6f02101ed05e0aee4d2822637a9e672c998d"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:239a4e75e09c2b12ea478d28815acf83334d32e722e7433471fbf641c606344c"},
+    {file = "coverage-7.5.3-cp310-cp310-win32.whl", hash = "sha256:a5812840d1d00eafae6585aba38021f90a705a25b8216ec7f66aebe5b619fb84"},
+    {file = "coverage-7.5.3-cp310-cp310-win_amd64.whl", hash = "sha256:33ca90a0eb29225f195e30684ba4a6db05dbef03c2ccd50b9077714c48153cac"},
+    {file = "coverage-7.5.3-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:f81bc26d609bf0fbc622c7122ba6307993c83c795d2d6f6f6fd8c000a770d974"},
+    {file = "coverage-7.5.3-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:7cec2af81f9e7569280822be68bd57e51b86d42e59ea30d10ebdbb22d2cb7232"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:55f689f846661e3f26efa535071775d0483388a1ccfab899df72924805e9e7cd"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:50084d3516aa263791198913a17354bd1dc627d3c1639209640b9cac3fef5807"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:341dd8f61c26337c37988345ca5c8ccabeff33093a26953a1ac72e7d0103c4fb"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:ab0b028165eea880af12f66086694768f2c3139b2c31ad5e032c8edbafca6ffc"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_i686.whl", hash = "sha256:5bc5a8c87714b0c67cfeb4c7caa82b2d71e8864d1a46aa990b5588fa953673b8"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:38a3b98dae8a7c9057bd91fbf3415c05e700a5114c5f1b5b0ea5f8f429ba6614"},
+    {file = "coverage-7.5.3-cp311-cp311-win32.whl", hash = "sha256:fcf7d1d6f5da887ca04302db8e0e0cf56ce9a5e05f202720e49b3e8157ddb9a9"},
+    {file = "coverage-7.5.3-cp311-cp311-win_amd64.whl", hash = "sha256:8c836309931839cca658a78a888dab9676b5c988d0dd34ca247f5f3e679f4e7a"},
+    {file = "coverage-7.5.3-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:296a7d9bbc598e8744c00f7a6cecf1da9b30ae9ad51c566291ff1314e6cbbed8"},
+    {file = "coverage-7.5.3-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:34d6d21d8795a97b14d503dcaf74226ae51eb1f2bd41015d3ef332a24d0a17b3"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:8e317953bb4c074c06c798a11dbdd2cf9979dbcaa8ccc0fa4701d80042d4ebf1"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:705f3d7c2b098c40f5b81790a5fedb274113373d4d1a69e65f8b68b0cc26f6db"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:b1196e13c45e327d6cd0b6e471530a1882f1017eb83c6229fc613cd1a11b53cd"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:015eddc5ccd5364dcb902eaecf9515636806fa1e0d5bef5769d06d0f31b54523"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_i686.whl", hash = "sha256:fd27d8b49e574e50caa65196d908f80e4dff64d7e592d0c59788b45aad7e8b35"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:33fc65740267222fc02975c061eb7167185fef4cc8f2770267ee8bf7d6a42f84"},
+    {file = "coverage-7.5.3-cp312-cp312-win32.whl", hash = "sha256:7b2a19e13dfb5c8e145c7a6ea959485ee8e2204699903c88c7d25283584bfc08"},
+    {file = "coverage-7.5.3-cp312-cp312-win_amd64.whl", hash = "sha256:0bbddc54bbacfc09b3edaec644d4ac90c08ee8ed4844b0f86227dcda2d428fcb"},
+    {file = "coverage-7.5.3-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:f5102a92855d518b0996eb197772f5ac2a527c0ec617124ad5242a3af5e25f85"},
+    {file = "coverage-7.5.3-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:d1da0a2e3b37b745a2b2a678a4c796462cf753aebf94edcc87dcc6b8641eae31"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:8383a6c8cefba1b7cecc0149415046b6fc38836295bc4c84e820872eb5478b3d"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:9aad68c3f2566dfae84bf46295a79e79d904e1c21ccfc66de88cd446f8686341"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:2e079c9ec772fedbade9d7ebc36202a1d9ef7291bc9b3a024ca395c4d52853d7"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:bde997cac85fcac227b27d4fb2c7608a2c5f6558469b0eb704c5726ae49e1c52"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_i686.whl", hash = "sha256:990fb20b32990b2ce2c5f974c3e738c9358b2735bc05075d50a6f36721b8f303"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:3d5a67f0da401e105753d474369ab034c7bae51a4c31c77d94030d59e41df5bd"},
+    {file = "coverage-7.5.3-cp39-cp39-win32.whl", hash = "sha256:e08c470c2eb01977d221fd87495b44867a56d4d594f43739a8028f8646a51e0d"},
+    {file = "coverage-7.5.3-cp39-cp39-win_amd64.whl", hash = "sha256:1d2a830ade66d3563bb61d1e3c77c8def97b30ed91e166c67d0632c018f380f0"},
+    {file = "coverage-7.5.3-pp38.pp39.pp310-none-any.whl", hash = "sha256:3538d8fb1ee9bdd2e2692b3b18c22bb1c19ffbefd06880f5ac496e42d7bb3884"},
+    {file = "coverage-7.5.3.tar.gz", hash = "sha256:04aefca5190d1dc7a53a4c1a5a7f8568811306d7a8ee231c42fb69215571944f"},
+]
+
+[[package]]
+name = "coverage"
+version = "7.5.3"
+extras = ["toml"]
+requires_python = ">=3.8"
+summary = "Code coverage measurement for Python"
+groups = ["test"]
+dependencies = [
+    "coverage==7.5.3",
+    "tomli; python_full_version <= \"3.11.0a6\"",
+]
+files = [
+    {file = "coverage-7.5.3-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:a6519d917abb15e12380406d721e37613e2a67d166f9fb7e5a8ce0375744cd45"},
+    {file = "coverage-7.5.3-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:aea7da970f1feccf48be7335f8b2ca64baf9b589d79e05b9397a06696ce1a1ec"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:923b7b1c717bd0f0f92d862d1ff51d9b2b55dbbd133e05680204465f454bb286"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:62bda40da1e68898186f274f832ef3e759ce929da9a9fd9fcf265956de269dbc"},
+    {file = "coverage-7.5.3-cp310-cp310-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d8b7339180d00de83e930358223c617cc343dd08e1aa5ec7b06c3a121aec4e1d"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:25a5caf742c6195e08002d3b6c2dd6947e50efc5fc2c2205f61ecb47592d2d83"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_i686.whl", hash = "sha256:05ac5f60faa0c704c0f7e6a5cbfd6f02101ed05e0aee4d2822637a9e672c998d"},
+    {file = "coverage-7.5.3-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:239a4e75e09c2b12ea478d28815acf83334d32e722e7433471fbf641c606344c"},
+    {file = "coverage-7.5.3-cp310-cp310-win32.whl", hash = "sha256:a5812840d1d00eafae6585aba38021f90a705a25b8216ec7f66aebe5b619fb84"},
+    {file = "coverage-7.5.3-cp310-cp310-win_amd64.whl", hash = "sha256:33ca90a0eb29225f195e30684ba4a6db05dbef03c2ccd50b9077714c48153cac"},
+    {file = "coverage-7.5.3-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:f81bc26d609bf0fbc622c7122ba6307993c83c795d2d6f6f6fd8c000a770d974"},
+    {file = "coverage-7.5.3-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:7cec2af81f9e7569280822be68bd57e51b86d42e59ea30d10ebdbb22d2cb7232"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:55f689f846661e3f26efa535071775d0483388a1ccfab899df72924805e9e7cd"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:50084d3516aa263791198913a17354bd1dc627d3c1639209640b9cac3fef5807"},
+    {file = "coverage-7.5.3-cp311-cp311-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:341dd8f61c26337c37988345ca5c8ccabeff33093a26953a1ac72e7d0103c4fb"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:ab0b028165eea880af12f66086694768f2c3139b2c31ad5e032c8edbafca6ffc"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_i686.whl", hash = "sha256:5bc5a8c87714b0c67cfeb4c7caa82b2d71e8864d1a46aa990b5588fa953673b8"},
+    {file = "coverage-7.5.3-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:38a3b98dae8a7c9057bd91fbf3415c05e700a5114c5f1b5b0ea5f8f429ba6614"},
+    {file = "coverage-7.5.3-cp311-cp311-win32.whl", hash = "sha256:fcf7d1d6f5da887ca04302db8e0e0cf56ce9a5e05f202720e49b3e8157ddb9a9"},
+    {file = "coverage-7.5.3-cp311-cp311-win_amd64.whl", hash = "sha256:8c836309931839cca658a78a888dab9676b5c988d0dd34ca247f5f3e679f4e7a"},
+    {file = "coverage-7.5.3-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:296a7d9bbc598e8744c00f7a6cecf1da9b30ae9ad51c566291ff1314e6cbbed8"},
+    {file = "coverage-7.5.3-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:34d6d21d8795a97b14d503dcaf74226ae51eb1f2bd41015d3ef332a24d0a17b3"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:8e317953bb4c074c06c798a11dbdd2cf9979dbcaa8ccc0fa4701d80042d4ebf1"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:705f3d7c2b098c40f5b81790a5fedb274113373d4d1a69e65f8b68b0cc26f6db"},
+    {file = "coverage-7.5.3-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:b1196e13c45e327d6cd0b6e471530a1882f1017eb83c6229fc613cd1a11b53cd"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:015eddc5ccd5364dcb902eaecf9515636806fa1e0d5bef5769d06d0f31b54523"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_i686.whl", hash = "sha256:fd27d8b49e574e50caa65196d908f80e4dff64d7e592d0c59788b45aad7e8b35"},
+    {file = "coverage-7.5.3-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:33fc65740267222fc02975c061eb7167185fef4cc8f2770267ee8bf7d6a42f84"},
+    {file = "coverage-7.5.3-cp312-cp312-win32.whl", hash = "sha256:7b2a19e13dfb5c8e145c7a6ea959485ee8e2204699903c88c7d25283584bfc08"},
+    {file = "coverage-7.5.3-cp312-cp312-win_amd64.whl", hash = "sha256:0bbddc54bbacfc09b3edaec644d4ac90c08ee8ed4844b0f86227dcda2d428fcb"},
+    {file = "coverage-7.5.3-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:f5102a92855d518b0996eb197772f5ac2a527c0ec617124ad5242a3af5e25f85"},
+    {file = "coverage-7.5.3-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:d1da0a2e3b37b745a2b2a678a4c796462cf753aebf94edcc87dcc6b8641eae31"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:8383a6c8cefba1b7cecc0149415046b6fc38836295bc4c84e820872eb5478b3d"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_5_i686.manylinux1_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:9aad68c3f2566dfae84bf46295a79e79d904e1c21ccfc66de88cd446f8686341"},
+    {file = "coverage-7.5.3-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:2e079c9ec772fedbade9d7ebc36202a1d9ef7291bc9b3a024ca395c4d52853d7"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:bde997cac85fcac227b27d4fb2c7608a2c5f6558469b0eb704c5726ae49e1c52"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_i686.whl", hash = "sha256:990fb20b32990b2ce2c5f974c3e738c9358b2735bc05075d50a6f36721b8f303"},
+    {file = "coverage-7.5.3-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:3d5a67f0da401e105753d474369ab034c7bae51a4c31c77d94030d59e41df5bd"},
+    {file = "coverage-7.5.3-cp39-cp39-win32.whl", hash = "sha256:e08c470c2eb01977d221fd87495b44867a56d4d594f43739a8028f8646a51e0d"},
+    {file = "coverage-7.5.3-cp39-cp39-win_amd64.whl", hash = "sha256:1d2a830ade66d3563bb61d1e3c77c8def97b30ed91e166c67d0632c018f380f0"},
+    {file = "coverage-7.5.3-pp38.pp39.pp310-none-any.whl", hash = "sha256:3538d8fb1ee9bdd2e2692b3b18c22bb1c19ffbefd06880f5ac496e42d7bb3884"},
+    {file = "coverage-7.5.3.tar.gz", hash = "sha256:04aefca5190d1dc7a53a4c1a5a7f8568811306d7a8ee231c42fb69215571944f"},
+]
+
+[[package]]
+name = "cycler"
+version = "0.12.1"
+requires_python = ">=3.8"
+summary = "Composable style cycles"
+groups = ["default"]
+files = [
+    {file = "cycler-0.12.1-py3-none-any.whl", hash = "sha256:85cef7cff222d8644161529808465972e51340599459b8ac3ccbac5a854e0d30"},
+    {file = "cycler-0.12.1.tar.gz", hash = "sha256:88bb128f02ba341da8ef447245a9e138fae777f6a23943da4540077d3601eb1c"},
+]
+
+[[package]]
+name = "distlib"
+version = "0.3.8"
+summary = "Distribution utilities"
+groups = ["test"]
+files = [
+    {file = "distlib-0.3.8-py2.py3-none-any.whl", hash = "sha256:034db59a0b96f8ca18035f36290806a9a6e6bd9d1ff91e45a7f172eb17e51784"},
+    {file = "distlib-0.3.8.tar.gz", hash = "sha256:1530ea13e350031b6312d8580ddb6b27a104275a31106523b8f123787f494f64"},
+]
+
+[[package]]
+name = "exceptiongroup"
+version = "1.2.1"
+requires_python = ">=3.7"
+summary = "Backport of PEP 654 (exception groups)"
+groups = ["test"]
+marker = "python_version < \"3.11\""
+files = [
+    {file = "exceptiongroup-1.2.1-py3-none-any.whl", hash = "sha256:5258b9ed329c5bbdd31a309f53cbfb0b155341807f6ff7606a1e801a891b29ad"},
+    {file = "exceptiongroup-1.2.1.tar.gz", hash = "sha256:a4785e48b045528f5bfe627b6ad554ff32def154f42372786903b7abcfe1aa16"},
+]
+
+[[package]]
+name = "filelock"
+version = "3.15.3"
+requires_python = ">=3.8"
+summary = "A platform independent file lock."
+groups = ["test"]
+files = [
+    {file = "filelock-3.15.3-py3-none-any.whl", hash = "sha256:0151273e5b5d6cf753a61ec83b3a9b7d8821c39ae9af9d7ecf2f9e2f17404103"},
+    {file = "filelock-3.15.3.tar.gz", hash = "sha256:e1199bf5194a2277273dacd50269f0d87d0682088a3c561c15674ea9005d8635"},
+]
+
+[[package]]
+name = "fonttools"
+version = "4.53.0"
+requires_python = ">=3.8"
+summary = "Tools to manipulate font files"
+groups = ["default"]
+files = [
+    {file = "fonttools-4.53.0-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:52a6e0a7a0bf611c19bc8ec8f7592bdae79c8296c70eb05917fd831354699b20"},
+    {file = "fonttools-4.53.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:099634631b9dd271d4a835d2b2a9e042ccc94ecdf7e2dd9f7f34f7daf333358d"},
+    {file = "fonttools-4.53.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:e40013572bfb843d6794a3ce076c29ef4efd15937ab833f520117f8eccc84fd6"},
+    {file = "fonttools-4.53.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:715b41c3e231f7334cbe79dfc698213dcb7211520ec7a3bc2ba20c8515e8a3b5"},
+    {file = "fonttools-4.53.0-cp310-cp310-musllinux_1_2_aarch64.whl", hash = "sha256:74ae2441731a05b44d5988d3ac2cf784d3ee0a535dbed257cbfff4be8bb49eb9"},
+    {file = "fonttools-4.53.0-cp310-cp310-musllinux_1_2_x86_64.whl", hash = "sha256:95db0c6581a54b47c30860d013977b8a14febc206c8b5ff562f9fe32738a8aca"},
+    {file = "fonttools-4.53.0-cp310-cp310-win32.whl", hash = "sha256:9cd7a6beec6495d1dffb1033d50a3f82dfece23e9eb3c20cd3c2444d27514068"},
+    {file = "fonttools-4.53.0-cp310-cp310-win_amd64.whl", hash = "sha256:daaef7390e632283051e3cf3e16aff2b68b247e99aea916f64e578c0449c9c68"},
+    {file = "fonttools-4.53.0-cp311-cp311-macosx_10_9_universal2.whl", hash = "sha256:a209d2e624ba492df4f3bfad5996d1f76f03069c6133c60cd04f9a9e715595ec"},
+    {file = "fonttools-4.53.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:4f520d9ac5b938e6494f58a25c77564beca7d0199ecf726e1bd3d56872c59749"},
+    {file = "fonttools-4.53.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:eceef49f457253000e6a2d0f7bd08ff4e9fe96ec4ffce2dbcb32e34d9c1b8161"},
+    {file = "fonttools-4.53.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:fa1f3e34373aa16045484b4d9d352d4c6b5f9f77ac77a178252ccbc851e8b2ee"},
+    {file = "fonttools-4.53.0-cp311-cp311-musllinux_1_2_aarch64.whl", hash = "sha256:28d072169fe8275fb1a0d35e3233f6df36a7e8474e56cb790a7258ad822b6fd6"},
+    {file = "fonttools-4.53.0-cp311-cp311-musllinux_1_2_x86_64.whl", hash = "sha256:4a2a6ba400d386e904fd05db81f73bee0008af37799a7586deaa4aef8cd5971e"},
+    {file = "fonttools-4.53.0-cp311-cp311-win32.whl", hash = "sha256:bb7273789f69b565d88e97e9e1da602b4ee7ba733caf35a6c2affd4334d4f005"},
+    {file = "fonttools-4.53.0-cp311-cp311-win_amd64.whl", hash = "sha256:9fe9096a60113e1d755e9e6bda15ef7e03391ee0554d22829aa506cdf946f796"},
+    {file = "fonttools-4.53.0-cp312-cp312-macosx_10_9_universal2.whl", hash = "sha256:d8f191a17369bd53a5557a5ee4bab91d5330ca3aefcdf17fab9a497b0e7cff7a"},
+    {file = "fonttools-4.53.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:93156dd7f90ae0a1b0e8871032a07ef3178f553f0c70c386025a808f3a63b1f4"},
+    {file = "fonttools-4.53.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:bff98816cb144fb7b85e4b5ba3888a33b56ecef075b0e95b95bcd0a5fbf20f06"},
+    {file = "fonttools-4.53.0-cp312-cp312-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:973d030180eca8255b1bce6ffc09ef38a05dcec0e8320cc9b7bcaa65346f341d"},
+    {file = "fonttools-4.53.0-cp312-cp312-musllinux_1_2_aarch64.whl", hash = "sha256:c4ee5a24e281fbd8261c6ab29faa7fd9a87a12e8c0eed485b705236c65999109"},
+    {file = "fonttools-4.53.0-cp312-cp312-musllinux_1_2_x86_64.whl", hash = "sha256:bd5bc124fae781a4422f61b98d1d7faa47985f663a64770b78f13d2c072410c2"},
+    {file = "fonttools-4.53.0-cp312-cp312-win32.whl", hash = "sha256:a239afa1126b6a619130909c8404070e2b473dd2b7fc4aacacd2e763f8597fea"},
+    {file = "fonttools-4.53.0-cp312-cp312-win_amd64.whl", hash = "sha256:45b4afb069039f0366a43a5d454bc54eea942bfb66b3fc3e9a2c07ef4d617380"},
+    {file = "fonttools-4.53.0-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:7d6166192dcd925c78a91d599b48960e0a46fe565391c79fe6de481ac44d20ac"},
+    {file = "fonttools-4.53.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:ef50ec31649fbc3acf6afd261ed89d09eb909b97cc289d80476166df8438524d"},
+    {file = "fonttools-4.53.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:7f193f060391a455920d61684a70017ef5284ccbe6023bb056e15e5ac3de11d1"},
+    {file = "fonttools-4.53.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:ba9f09ff17f947392a855e3455a846f9855f6cf6bec33e9a427d3c1d254c712f"},
+    {file = "fonttools-4.53.0-cp39-cp39-musllinux_1_2_aarch64.whl", hash = "sha256:0c555e039d268445172b909b1b6bdcba42ada1cf4a60e367d68702e3f87e5f64"},
+    {file = "fonttools-4.53.0-cp39-cp39-musllinux_1_2_x86_64.whl", hash = "sha256:5a4788036201c908079e89ae3f5399b33bf45b9ea4514913f4dbbe4fac08efe0"},
+    {file = "fonttools-4.53.0-cp39-cp39-win32.whl", hash = "sha256:d1a24f51a3305362b94681120c508758a88f207fa0a681c16b5a4172e9e6c7a9"},
+    {file = "fonttools-4.53.0-cp39-cp39-win_amd64.whl", hash = "sha256:1e677bfb2b4bd0e5e99e0f7283e65e47a9814b0486cb64a41adf9ef110e078f2"},
+    {file = "fonttools-4.53.0-py3-none-any.whl", hash = "sha256:6b4f04b1fbc01a3569d63359f2227c89ab294550de277fd09d8fca6185669fa4"},
+    {file = "fonttools-4.53.0.tar.gz", hash = "sha256:c93ed66d32de1559b6fc348838c7572d5c0ac1e4a258e76763a5caddd8944002"},
+]
+
+[[package]]
+name = "identify"
+version = "2.5.36"
+requires_python = ">=3.8"
+summary = "File identification library for Python"
+groups = ["test"]
+files = [
+    {file = "identify-2.5.36-py2.py3-none-any.whl", hash = "sha256:37d93f380f4de590500d9dba7db359d0d3da95ffe7f9de1753faa159e71e7dfa"},
+    {file = "identify-2.5.36.tar.gz", hash = "sha256:e5e00f54165f9047fbebeb4a560f9acfb8af4c88232be60a488e9b68d122745d"},
+]
+
+[[package]]
+name = "idna"
+version = "3.7"
+requires_python = ">=3.5"
+summary = "Internationalized Domain Names in Applications (IDNA)"
+groups = ["default"]
+files = [
+    {file = "idna-3.7-py3-none-any.whl", hash = "sha256:82fee1fc78add43492d3a1898bfa6d8a904cc97d8427f683ed8e798d07761aa0"},
+    {file = "idna-3.7.tar.gz", hash = "sha256:028ff3aadf0609c1fd278d8ea3089299412a7a8b9bd005dd08b9f8285bcb5cfc"},
+]
+
+[[package]]
+name = "importlib-resources"
+version = "6.4.0"
+requires_python = ">=3.8"
+summary = "Read resources from Python packages"
+groups = ["default"]
+marker = "python_version < \"3.10\""
+dependencies = [
+    "zipp>=3.1.0; python_version < \"3.10\"",
+]
+files = [
+    {file = "importlib_resources-6.4.0-py3-none-any.whl", hash = "sha256:50d10f043df931902d4194ea07ec57960f66a80449ff867bfe782b4c486ba78c"},
+    {file = "importlib_resources-6.4.0.tar.gz", hash = "sha256:cdb2b453b8046ca4e3798eb1d84f3cce1446a0e8e7b5ef4efb600f19fc398145"},
+]
+
+[[package]]
+name = "iniconfig"
+version = "2.0.0"
+requires_python = ">=3.7"
+summary = "brain-dead simple config-ini parsing"
+groups = ["test"]
+files = [
+    {file = "iniconfig-2.0.0-py3-none-any.whl", hash = "sha256:b6a85871a79d2e3b22d2d1b94ac2824226a63c6b741c88f7ae975f18b6778374"},
+    {file = "iniconfig-2.0.0.tar.gz", hash = "sha256:2d91e135bf72d31a410b17c16da610a82cb55f6b0477d1a902134b24a455b8b3"},
+]
+
+[[package]]
+name = "joblib"
+version = "1.4.2"
+requires_python = ">=3.8"
+summary = "Lightweight pipelining with Python functions"
+groups = ["default"]
+files = [
+    {file = "joblib-1.4.2-py3-none-any.whl", hash = "sha256:06d478d5674cbc267e7496a410ee875abd68e4340feff4490bcb7afb88060ae6"},
+    {file = "joblib-1.4.2.tar.gz", hash = "sha256:2382c5816b2636fbd20a09e0f4e9dad4736765fdfb7dca582943b9c1366b3f0e"},
+]
+
+[[package]]
+name = "kiwisolver"
+version = "1.4.5"
+requires_python = ">=3.7"
+summary = "A fast implementation of the Cassowary constraint solver"
+groups = ["default"]
+files = [
+    {file = "kiwisolver-1.4.5-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:05703cf211d585109fcd72207a31bb170a0f22144d68298dc5e61b3c946518af"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:146d14bebb7f1dc4d5fbf74f8a6cb15ac42baadee8912eb84ac0b3b2a3dc6ac3"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:6ef7afcd2d281494c0a9101d5c571970708ad911d028137cd558f02b851c08b4"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-manylinux_2_12_i686.manylinux2010_i686.whl", hash = "sha256:9eaa8b117dc8337728e834b9c6e2611f10c79e38f65157c4c38e9400286f5cb1"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:ec20916e7b4cbfb1f12380e46486ec4bcbaa91a9c448b97023fde0d5bbf9e4ff"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:39b42c68602539407884cf70d6a480a469b93b81b7701378ba5e2328660c847a"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:aa12042de0171fad672b6c59df69106d20d5596e4f87b5e8f76df757a7c399aa"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:2a40773c71d7ccdd3798f6489aaac9eee213d566850a9533f8d26332d626b82c"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:19df6e621f6d8b4b9c4d45f40a66839294ff2bb235e64d2178f7522d9170ac5b"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-musllinux_1_1_i686.whl", hash = "sha256:83d78376d0d4fd884e2c114d0621624b73d2aba4e2788182d286309ebdeed770"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-musllinux_1_1_ppc64le.whl", hash = "sha256:e391b1f0a8a5a10ab3b9bb6afcfd74f2175f24f8975fb87ecae700d1503cdee0"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-musllinux_1_1_s390x.whl", hash = "sha256:852542f9481f4a62dbb5dd99e8ab7aedfeb8fb6342349a181d4036877410f525"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:59edc41b24031bc25108e210c0def6f6c2191210492a972d585a06ff246bb79b"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-win32.whl", hash = "sha256:a6aa6315319a052b4ee378aa171959c898a6183f15c1e541821c5c59beaa0238"},
+    {file = "kiwisolver-1.4.5-cp310-cp310-win_amd64.whl", hash = "sha256:d0ef46024e6a3d79c01ff13801cb19d0cad7fd859b15037aec74315540acc276"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-macosx_10_9_universal2.whl", hash = "sha256:11863aa14a51fd6ec28688d76f1735f8f69ab1fabf388851a595d0721af042f5"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:8ab3919a9997ab7ef2fbbed0cc99bb28d3c13e6d4b1ad36e97e482558a91be90"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:fcc700eadbbccbf6bc1bcb9dbe0786b4b1cb91ca0dcda336eef5c2beed37b797"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-manylinux_2_12_i686.manylinux2010_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:dfdd7c0b105af050eb3d64997809dc21da247cf44e63dc73ff0fd20b96be55a9"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:76c6a5964640638cdeaa0c359382e5703e9293030fe730018ca06bc2010c4437"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:bbea0db94288e29afcc4c28afbf3a7ccaf2d7e027489c449cf7e8f83c6346eb9"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:ceec1a6bc6cab1d6ff5d06592a91a692f90ec7505d6463a88a52cc0eb58545da"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:040c1aebeda72197ef477a906782b5ab0d387642e93bda547336b8957c61022e"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:f91de7223d4c7b793867797bacd1ee53bfe7359bd70d27b7b58a04efbb9436c8"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-musllinux_1_1_i686.whl", hash = "sha256:faae4860798c31530dd184046a900e652c95513796ef51a12bc086710c2eec4d"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-musllinux_1_1_ppc64le.whl", hash = "sha256:b0157420efcb803e71d1b28e2c287518b8808b7cf1ab8af36718fd0a2c453eb0"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-musllinux_1_1_s390x.whl", hash = "sha256:06f54715b7737c2fecdbf140d1afb11a33d59508a47bf11bb38ecf21dc9ab79f"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:fdb7adb641a0d13bdcd4ef48e062363d8a9ad4a182ac7647ec88f695e719ae9f"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-win32.whl", hash = "sha256:bb86433b1cfe686da83ce32a9d3a8dd308e85c76b60896d58f082136f10bffac"},
+    {file = "kiwisolver-1.4.5-cp311-cp311-win_amd64.whl", hash = "sha256:6c08e1312a9cf1074d17b17728d3dfce2a5125b2d791527f33ffbe805200a355"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-macosx_10_9_universal2.whl", hash = "sha256:32d5cf40c4f7c7b3ca500f8985eb3fb3a7dfc023215e876f207956b5ea26632a"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:f846c260f483d1fd217fe5ed7c173fb109efa6b1fc8381c8b7552c5781756192"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:5ff5cf3571589b6d13bfbfd6bcd7a3f659e42f96b5fd1c4830c4cf21d4f5ef45"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-manylinux_2_12_i686.manylinux2010_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:7269d9e5f1084a653d575c7ec012ff57f0c042258bf5db0954bf551c158466e7"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:da802a19d6e15dffe4b0c24b38b3af68e6c1a68e6e1d8f30148c83864f3881db"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:3aba7311af82e335dd1e36ffff68aaca609ca6290c2cb6d821a39aa075d8e3ff"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:763773d53f07244148ccac5b084da5adb90bfaee39c197554f01b286cf869228"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:2270953c0d8cdab5d422bee7d2007f043473f9d2999631c86a223c9db56cbd16"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:d099e745a512f7e3bbe7249ca835f4d357c586d78d79ae8f1dcd4d8adeb9bda9"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-musllinux_1_1_i686.whl", hash = "sha256:74db36e14a7d1ce0986fa104f7d5637aea5c82ca6326ed0ec5694280942d1162"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-musllinux_1_1_ppc64le.whl", hash = "sha256:7e5bab140c309cb3a6ce373a9e71eb7e4873c70c2dda01df6820474f9889d6d4"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-musllinux_1_1_s390x.whl", hash = "sha256:0f114aa76dc1b8f636d077979c0ac22e7cd8f3493abbab152f20eb8d3cda71f3"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:88a2df29d4724b9237fc0c6eaf2a1adae0cdc0b3e9f4d8e7dc54b16812d2d81a"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-win32.whl", hash = "sha256:72d40b33e834371fd330fb1472ca19d9b8327acb79a5821d4008391db8e29f20"},
+    {file = "kiwisolver-1.4.5-cp312-cp312-win_amd64.whl", hash = "sha256:2c5674c4e74d939b9d91dda0fae10597ac7521768fec9e399c70a1f27e2ea2d9"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-macosx_10_9_universal2.whl", hash = "sha256:9407b6a5f0d675e8a827ad8742e1d6b49d9c1a1da5d952a67d50ef5f4170b18d"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:15568384086b6df3c65353820a4473575dbad192e35010f622c6ce3eebd57af9"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:0dc9db8e79f0036e8173c466d21ef18e1befc02de8bf8aa8dc0813a6dc8a7046"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-manylinux_2_12_i686.manylinux2010_i686.whl", hash = "sha256:cdc8a402aaee9a798b50d8b827d7ecf75edc5fb35ea0f91f213ff927c15f4ff0"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:6c3bd3cde54cafb87d74d8db50b909705c62b17c2099b8f2e25b461882e544ff"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:955e8513d07a283056b1396e9a57ceddbd272d9252c14f154d450d227606eb54"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:346f5343b9e3f00b8db8ba359350eb124b98c99efd0b408728ac6ebf38173958"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:b9098e0049e88c6a24ff64545cdfc50807818ba6c1b739cae221bbbcbc58aad3"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:00bd361b903dc4bbf4eb165f24d1acbee754fce22ded24c3d56eec268658a5cf"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-musllinux_1_1_i686.whl", hash = "sha256:7b8b454bac16428b22560d0a1cf0a09875339cab69df61d7805bf48919415901"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-musllinux_1_1_ppc64le.whl", hash = "sha256:f1d072c2eb0ad60d4c183f3fb44ac6f73fb7a8f16a2694a91f988275cbf352f9"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-musllinux_1_1_s390x.whl", hash = "sha256:31a82d498054cac9f6d0b53d02bb85811185bcb477d4b60144f915f3b3126342"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:6512cb89e334e4700febbffaaa52761b65b4f5a3cf33f960213d5656cea36a77"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-win32.whl", hash = "sha256:9db8ea4c388fdb0f780fe91346fd438657ea602d58348753d9fb265ce1bca67f"},
+    {file = "kiwisolver-1.4.5-cp39-cp39-win_amd64.whl", hash = "sha256:59415f46a37f7f2efeec758353dd2eae1b07640d8ca0f0c42548ec4125492635"},
+    {file = "kiwisolver-1.4.5-pp37-pypy37_pp73-macosx_10_9_x86_64.whl", hash = "sha256:5c7b3b3a728dc6faf3fc372ef24f21d1e3cee2ac3e9596691d746e5a536de920"},
+    {file = "kiwisolver-1.4.5-pp37-pypy37_pp73-manylinux_2_12_i686.manylinux2010_i686.whl", hash = "sha256:620ced262a86244e2be10a676b646f29c34537d0d9cc8eb26c08f53d98013390"},
+    {file = "kiwisolver-1.4.5-pp37-pypy37_pp73-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:378a214a1e3bbf5ac4a8708304318b4f890da88c9e6a07699c4ae7174c09a68d"},
+    {file = "kiwisolver-1.4.5-pp37-pypy37_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:aaf7be1207676ac608a50cd08f102f6742dbfc70e8d60c4db1c6897f62f71523"},
+    {file = "kiwisolver-1.4.5-pp37-pypy37_pp73-win_amd64.whl", hash = "sha256:ba55dce0a9b8ff59495ddd050a0225d58bd0983d09f87cfe2b6aec4f2c1234e4"},
+    {file = "kiwisolver-1.4.5-pp38-pypy38_pp73-macosx_10_9_x86_64.whl", hash = "sha256:fd32ea360bcbb92d28933fc05ed09bffcb1704ba3fc7942e81db0fd4f81a7892"},
+    {file = "kiwisolver-1.4.5-pp38-pypy38_pp73-manylinux_2_12_i686.manylinux2010_i686.whl", hash = "sha256:5e7139af55d1688f8b960ee9ad5adafc4ac17c1c473fe07133ac092310d76544"},
+    {file = "kiwisolver-1.4.5-pp38-pypy38_pp73-manylinux_2_12_x86_64.manylinux2010_x86_64.whl", hash = "sha256:dced8146011d2bc2e883f9bd68618b8247387f4bbec46d7392b3c3b032640126"},
+    {file = "kiwisolver-1.4.5-pp38-pypy38_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:c9bf3325c47b11b2e51bca0824ea217c7cd84491d8ac4eefd1e409705ef092bd"},
+    {file = "kiwisolver-1.4.5-pp38-pypy38_pp73-win_amd64.whl", hash = "sha256:5794cf59533bc3f1b1c821f7206a3617999db9fbefc345360aafe2e067514929"},
+    {file = "kiwisolver-1.4.5-pp39-pypy39_pp73-macosx_10_9_x86_64.whl", hash = "sha256:e368f200bbc2e4f905b8e71eb38b3c04333bddaa6a2464a6355487b02bb7fb09"},
+    {file = "kiwisolver-1.4.5-pp39-pypy39_pp73-manylinux_2_12_i686.manylinux2010_i686.manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:e5d706eba36b4c4d5bc6c6377bb6568098765e990cfc21ee16d13963fab7b3e7"},
+    {file = "kiwisolver-1.4.5-pp39-pypy39_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:85267bd1aa8880a9c88a8cb71e18d3d64d2751a790e6ca6c27b8ccc724bcd5ad"},
+    {file = "kiwisolver-1.4.5-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:210ef2c3a1f03272649aff1ef992df2e724748918c4bc2d5a90352849eb40bea"},
+    {file = "kiwisolver-1.4.5-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:11d011a7574eb3b82bcc9c1a1d35c1d7075677fdd15de527d91b46bd35e935ee"},
+    {file = "kiwisolver-1.4.5.tar.gz", hash = "sha256:e57e563a57fb22a142da34f38acc2fc1a5c864bc29ca1517a88abc963e60d6ec"},
+]
+
+[[package]]
+name = "latexcodec"
+version = "3.0.0"
+requires_python = ">=3.7"
+summary = "A lexer and codec to work with LaTeX code in Python."
+groups = ["default"]
+files = [
+    {file = "latexcodec-3.0.0-py3-none-any.whl", hash = "sha256:6f3477ad5e61a0a99bd31a6a370c34e88733a6bad9c921a3ffcfacada12f41a7"},
+    {file = "latexcodec-3.0.0.tar.gz", hash = "sha256:917dc5fe242762cc19d963e6548b42d63a118028cdd3361d62397e3b638b6bc5"},
+]
+
+[[package]]
+name = "matplotlib"
+version = "3.9.0"
+requires_python = ">=3.9"
+summary = "Python plotting package"
+groups = ["default"]
+dependencies = [
+    "contourpy>=1.0.1",
+    "cycler>=0.10",
+    "fonttools>=4.22.0",
+    "importlib-resources>=3.2.0; python_version < \"3.10\"",
+    "kiwisolver>=1.3.1",
+    "numpy>=1.23",
+    "packaging>=20.0",
+    "pillow>=8",
+    "pyparsing>=2.3.1",
+    "python-dateutil>=2.7",
+]
+files = [
+    {file = "matplotlib-3.9.0-cp310-cp310-macosx_10_12_x86_64.whl", hash = "sha256:2bcee1dffaf60fe7656183ac2190bd630842ff87b3153afb3e384d966b57fe56"},
+    {file = "matplotlib-3.9.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:3f988bafb0fa39d1074ddd5bacd958c853e11def40800c5824556eb630f94d3b"},
+    {file = "matplotlib-3.9.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:fe428e191ea016bb278758c8ee82a8129c51d81d8c4bc0846c09e7e8e9057241"},
+    {file = "matplotlib-3.9.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:eaf3978060a106fab40c328778b148f590e27f6fa3cd15a19d6892575bce387d"},
+    {file = "matplotlib-3.9.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:2e7f03e5cbbfacdd48c8ea394d365d91ee8f3cae7e6ec611409927b5ed997ee4"},
+    {file = "matplotlib-3.9.0-cp310-cp310-win_amd64.whl", hash = "sha256:13beb4840317d45ffd4183a778685e215939be7b08616f431c7795276e067463"},
+    {file = "matplotlib-3.9.0-cp311-cp311-macosx_10_12_x86_64.whl", hash = "sha256:063af8587fceeac13b0936c42a2b6c732c2ab1c98d38abc3337e430e1ff75e38"},
+    {file = "matplotlib-3.9.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:9a2fa6d899e17ddca6d6526cf6e7ba677738bf2a6a9590d702c277204a7c6152"},
+    {file = "matplotlib-3.9.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:550cdda3adbd596078cca7d13ed50b77879104e2e46392dcd7c75259d8f00e85"},
+    {file = "matplotlib-3.9.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:76cce0f31b351e3551d1f3779420cf8f6ec0d4a8cf9c0237a3b549fd28eb4abb"},
+    {file = "matplotlib-3.9.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:c53aeb514ccbbcbab55a27f912d79ea30ab21ee0531ee2c09f13800efb272674"},
+    {file = "matplotlib-3.9.0-cp311-cp311-win_amd64.whl", hash = "sha256:a5be985db2596d761cdf0c2eaf52396f26e6a64ab46bd8cd810c48972349d1be"},
+    {file = "matplotlib-3.9.0-cp312-cp312-macosx_10_12_x86_64.whl", hash = "sha256:c79f3a585f1368da6049318bdf1f85568d8d04b2e89fc24b7e02cc9b62017382"},
+    {file = "matplotlib-3.9.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:bdd1ecbe268eb3e7653e04f451635f0fb0f77f07fd070242b44c076c9106da84"},
+    {file = "matplotlib-3.9.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:d38e85a1a6d732f645f1403ce5e6727fd9418cd4574521d5803d3d94911038e5"},
+    {file = "matplotlib-3.9.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:0a490715b3b9984fa609116481b22178348c1a220a4499cda79132000a79b4db"},
+    {file = "matplotlib-3.9.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:8146ce83cbc5dc71c223a74a1996d446cd35cfb6a04b683e1446b7e6c73603b7"},
+    {file = "matplotlib-3.9.0-cp312-cp312-win_amd64.whl", hash = "sha256:d91a4ffc587bacf5c4ce4ecfe4bcd23a4b675e76315f2866e588686cc97fccdf"},
+    {file = "matplotlib-3.9.0-cp39-cp39-macosx_10_12_x86_64.whl", hash = "sha256:616fabf4981a3b3c5a15cd95eba359c8489c4e20e03717aea42866d8d0465956"},
+    {file = "matplotlib-3.9.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:cd53c79fd02f1c1808d2cfc87dd3cf4dbc63c5244a58ee7944497107469c8d8a"},
+    {file = "matplotlib-3.9.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:06a478f0d67636554fa78558cfbcd7b9dba85b51f5c3b5a0c9be49010cf5f321"},
+    {file = "matplotlib-3.9.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:81c40af649d19c85f8073e25e5806926986806fa6d54be506fbf02aef47d5a89"},
+    {file = "matplotlib-3.9.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:52146fc3bd7813cc784562cb93a15788be0b2875c4655e2cc6ea646bfa30344b"},
+    {file = "matplotlib-3.9.0-cp39-cp39-win_amd64.whl", hash = "sha256:0fc51eaa5262553868461c083d9adadb11a6017315f3a757fc45ec6ec5f02888"},
+    {file = "matplotlib-3.9.0-pp39-pypy39_pp73-macosx_10_12_x86_64.whl", hash = "sha256:bd4f2831168afac55b881db82a7730992aa41c4f007f1913465fb182d6fb20c0"},
+    {file = "matplotlib-3.9.0-pp39-pypy39_pp73-macosx_11_0_arm64.whl", hash = "sha256:290d304e59be2b33ef5c2d768d0237f5bd132986bdcc66f80bc9bcc300066a03"},
+    {file = "matplotlib-3.9.0-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:7ff2e239c26be4f24bfa45860c20ffccd118d270c5b5d081fa4ea409b5469fcd"},
+    {file = "matplotlib-3.9.0-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:af4001b7cae70f7eaacfb063db605280058246de590fa7874f00f62259f2df7e"},
+    {file = "matplotlib-3.9.0.tar.gz", hash = "sha256:e6d29ea6c19e34b30fb7d88b7081f869a03014f66fe06d62cc77d5a6ea88ed7a"},
+]
+
+[[package]]
+name = "monty"
+version = "2024.5.24"
+requires_python = ">=3.9"
+summary = "Monty is the missing complement to Python."
+groups = ["default"]
+files = [
+    {file = "monty-2024.5.24-py3-none-any.whl", hash = "sha256:0627fe55beb84e2ded247adcb5785933b7e123852eaa7c2da16ff96d96c0819c"},
+    {file = "monty-2024.5.24.tar.gz", hash = "sha256:b9fa94892f7070d50ea14ac8c5c271a71d65105832a448f495d586444f9fdefa"},
+]
+
+[[package]]
+name = "mpmath"
+version = "1.3.0"
+summary = "Python library for arbitrary-precision floating-point arithmetic"
+groups = ["default"]
+files = [
+    {file = "mpmath-1.3.0-py3-none-any.whl", hash = "sha256:a0b2b9fe80bbcd81a6647ff13108738cfb482d481d826cc0e02f5b35e5c88d2c"},
+    {file = "mpmath-1.3.0.tar.gz", hash = "sha256:7a28eb2a9774d00c7bc92411c19a89209d5da7c4c9a9e227be8330a23a25b91f"},
+]
+
+[[package]]
+name = "mypy"
+version = "1.10.0"
+requires_python = ">=3.8"
+summary = "Optional static typing for Python"
+groups = ["test"]
+dependencies = [
+    "mypy-extensions>=1.0.0",
+    "tomli>=1.1.0; python_version < \"3.11\"",
+    "typing-extensions>=4.1.0",
+]
+files = [
+    {file = "mypy-1.10.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:da1cbf08fb3b851ab3b9523a884c232774008267b1f83371ace57f412fe308c2"},
+    {file = "mypy-1.10.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:12b6bfc1b1a66095ab413160a6e520e1dc076a28f3e22f7fb25ba3b000b4ef99"},
+    {file = "mypy-1.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9e36fb078cce9904c7989b9693e41cb9711e0600139ce3970c6ef814b6ebc2b2"},
+    {file = "mypy-1.10.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:2b0695d605ddcd3eb2f736cd8b4e388288c21e7de85001e9f85df9187f2b50f9"},
+    {file = "mypy-1.10.0-cp310-cp310-win_amd64.whl", hash = "sha256:cd777b780312ddb135bceb9bc8722a73ec95e042f911cc279e2ec3c667076051"},
+    {file = "mypy-1.10.0-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:3be66771aa5c97602f382230165b856c231d1277c511c9a8dd058be4784472e1"},
+    {file = "mypy-1.10.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:8b2cbaca148d0754a54d44121b5825ae71868c7592a53b7292eeb0f3fdae95ee"},
+    {file = "mypy-1.10.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:1ec404a7cbe9fc0e92cb0e67f55ce0c025014e26d33e54d9e506a0f2d07fe5de"},
+    {file = "mypy-1.10.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:e22e1527dc3d4aa94311d246b59e47f6455b8729f4968765ac1eacf9a4760bc7"},
+    {file = "mypy-1.10.0-cp311-cp311-win_amd64.whl", hash = "sha256:a87dbfa85971e8d59c9cc1fcf534efe664d8949e4c0b6b44e8ca548e746a8d53"},
+    {file = "mypy-1.10.0-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:a781f6ad4bab20eef8b65174a57e5203f4be627b46291f4589879bf4e257b97b"},
+    {file = "mypy-1.10.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:b808e12113505b97d9023b0b5e0c0705a90571c6feefc6f215c1df9381256e30"},
+    {file = "mypy-1.10.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:8f55583b12156c399dce2df7d16f8a5095291354f1e839c252ec6c0611e86e2e"},
+    {file = "mypy-1.10.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:4cf18f9d0efa1b16478c4c129eabec36148032575391095f73cae2e722fcf9d5"},
+    {file = "mypy-1.10.0-cp312-cp312-win_amd64.whl", hash = "sha256:bc6ac273b23c6b82da3bb25f4136c4fd42665f17f2cd850771cb600bdd2ebeda"},
+    {file = "mypy-1.10.0-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:fa7ef5244615a2523b56c034becde4e9e3f9b034854c93639adb667ec9ec2976"},
+    {file = "mypy-1.10.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:3236a4c8f535a0631f85f5fcdffba71c7feeef76a6002fcba7c1a8e57c8be1ec"},
+    {file = "mypy-1.10.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:4a2b5cdbb5dd35aa08ea9114436e0d79aceb2f38e32c21684dcf8e24e1e92821"},
+    {file = "mypy-1.10.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:92f93b21c0fe73dc00abf91022234c79d793318b8a96faac147cd579c1671746"},
+    {file = "mypy-1.10.0-cp39-cp39-win_amd64.whl", hash = "sha256:28d0e038361b45f099cc086d9dd99c15ff14d0188f44ac883010e172ce86c38a"},
+    {file = "mypy-1.10.0-py3-none-any.whl", hash = "sha256:f8c083976eb530019175aabadb60921e73b4f45736760826aa1689dda8208aee"},
+    {file = "mypy-1.10.0.tar.gz", hash = "sha256:3d087fcbec056c4ee34974da493a826ce316947485cef3901f511848e687c131"},
+]
+
+[[package]]
+name = "mypy-extensions"
+version = "1.0.0"
+requires_python = ">=3.5"
+summary = "Type system extensions for programs checked with the mypy type checker."
+groups = ["test"]
+files = [
+    {file = "mypy_extensions-1.0.0-py3-none-any.whl", hash = "sha256:4392f6c0eb8a5668a69e23d168ffa70f0be9ccfd32b5cc2d26a34ae5b844552d"},
+    {file = "mypy_extensions-1.0.0.tar.gz", hash = "sha256:75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782"},
+]
+
+[[package]]
+name = "networkx"
+version = "3.2.1"
+requires_python = ">=3.9"
+summary = "Python package for creating and manipulating graphs and networks"
+groups = ["default"]
+files = [
+    {file = "networkx-3.2.1-py3-none-any.whl", hash = "sha256:f18c69adc97877c42332c170849c96cefa91881c99a7cb3e95b7c659ebdc1ec2"},
+    {file = "networkx-3.2.1.tar.gz", hash = "sha256:9f1bb5cf3409bf324e0a722c20bdb4c20ee39bf1c30ce8ae499c8502b0b5e0c6"},
+]
+
+[[package]]
+name = "nodeenv"
+version = "1.9.1"
+requires_python = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7"
+summary = "Node.js virtual environment builder"
+groups = ["test"]
+files = [
+    {file = "nodeenv-1.9.1-py2.py3-none-any.whl", hash = "sha256:ba11c9782d29c27c70ffbdda2d7415098754709be8a7056d79a737cd901155c9"},
+    {file = "nodeenv-1.9.1.tar.gz", hash = "sha256:6ec12890a2dab7946721edbfbcd91f3319c6ccc9aec47be7c7e6b7011ee6645f"},
+]
+
+[[package]]
+name = "numpy"
+version = "2.0.0"
+requires_python = ">=3.9"
+summary = "Fundamental package for array computing in Python"
+groups = ["default"]
+files = [
+    {file = "numpy-2.0.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:04494f6ec467ccb5369d1808570ae55f6ed9b5809d7f035059000a37b8d7e86f"},
+    {file = "numpy-2.0.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:2635dbd200c2d6faf2ef9a0d04f0ecc6b13b3cad54f7c67c61155138835515d2"},
+    {file = "numpy-2.0.0-cp310-cp310-macosx_14_0_arm64.whl", hash = "sha256:0a43f0974d501842866cc83471bdb0116ba0dffdbaac33ec05e6afed5b615238"},
+    {file = "numpy-2.0.0-cp310-cp310-macosx_14_0_x86_64.whl", hash = "sha256:8d83bb187fb647643bd56e1ae43f273c7f4dbcdf94550d7938cfc32566756514"},
+    {file = "numpy-2.0.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:79e843d186c8fb1b102bef3e2bc35ef81160ffef3194646a7fdd6a73c6b97196"},
+    {file = "numpy-2.0.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:6d7696c615765091cc5093f76fd1fa069870304beaccfd58b5dcc69e55ef49c1"},
+    {file = "numpy-2.0.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:b4c76e3d4c56f145d41b7b6751255feefae92edbc9a61e1758a98204200f30fc"},
+    {file = "numpy-2.0.0-cp310-cp310-musllinux_1_2_aarch64.whl", hash = "sha256:acd3a644e4807e73b4e1867b769fbf1ce8c5d80e7caaef0d90dcdc640dfc9787"},
+    {file = "numpy-2.0.0-cp310-cp310-win32.whl", hash = "sha256:cee6cc0584f71adefe2c908856ccc98702baf95ff80092e4ca46061538a2ba98"},
+    {file = "numpy-2.0.0-cp310-cp310-win_amd64.whl", hash = "sha256:ed08d2703b5972ec736451b818c2eb9da80d66c3e84aed1deeb0c345fefe461b"},
+    {file = "numpy-2.0.0-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:ad0c86f3455fbd0de6c31a3056eb822fc939f81b1618f10ff3406971893b62a5"},
+    {file = "numpy-2.0.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:e7f387600d424f91576af20518334df3d97bc76a300a755f9a8d6e4f5cadd289"},
+    {file = "numpy-2.0.0-cp311-cp311-macosx_14_0_arm64.whl", hash = "sha256:34f003cb88b1ba38cb9a9a4a3161c1604973d7f9d5552c38bc2f04f829536609"},
+    {file = "numpy-2.0.0-cp311-cp311-macosx_14_0_x86_64.whl", hash = "sha256:b6f6a8f45d0313db07d6d1d37bd0b112f887e1369758a5419c0370ba915b3871"},
+    {file = "numpy-2.0.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:5f64641b42b2429f56ee08b4f427a4d2daf916ec59686061de751a55aafa22e4"},
+    {file = "numpy-2.0.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:a7039a136017eaa92c1848152827e1424701532ca8e8967fe480fe1569dae581"},
+    {file = "numpy-2.0.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:46e161722e0f619749d1cd892167039015b2c2817296104487cd03ed4a955995"},
+    {file = "numpy-2.0.0-cp311-cp311-musllinux_1_2_aarch64.whl", hash = "sha256:0e50842b2295ba8414c8c1d9d957083d5dfe9e16828b37de883f51fc53c4016f"},
+    {file = "numpy-2.0.0-cp311-cp311-win32.whl", hash = "sha256:2ce46fd0b8a0c947ae047d222f7136fc4d55538741373107574271bc00e20e8f"},
+    {file = "numpy-2.0.0-cp311-cp311-win_amd64.whl", hash = "sha256:fbd6acc766814ea6443628f4e6751d0da6593dae29c08c0b2606164db026970c"},
+    {file = "numpy-2.0.0-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:354f373279768fa5a584bac997de6a6c9bc535c482592d7a813bb0c09be6c76f"},
+    {file = "numpy-2.0.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:4d2f62e55a4cd9c58c1d9a1c9edaedcd857a73cb6fda875bf79093f9d9086f85"},
+    {file = "numpy-2.0.0-cp312-cp312-macosx_14_0_arm64.whl", hash = "sha256:1e72728e7501a450288fc8e1f9ebc73d90cfd4671ebbd631f3e7857c39bd16f2"},
+    {file = "numpy-2.0.0-cp312-cp312-macosx_14_0_x86_64.whl", hash = "sha256:84554fc53daa8f6abf8e8a66e076aff6ece62de68523d9f665f32d2fc50fd66e"},
+    {file = "numpy-2.0.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:c73aafd1afca80afecb22718f8700b40ac7cab927b8abab3c3e337d70e10e5a2"},
+    {file = "numpy-2.0.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:49d9f7d256fbc804391a7f72d4a617302b1afac1112fac19b6c6cec63fe7fe8a"},
+    {file = "numpy-2.0.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:0ec84b9ba0654f3b962802edc91424331f423dcf5d5f926676e0150789cb3d95"},
+    {file = "numpy-2.0.0-cp312-cp312-musllinux_1_2_aarch64.whl", hash = "sha256:feff59f27338135776f6d4e2ec7aeeac5d5f7a08a83e80869121ef8164b74af9"},
+    {file = "numpy-2.0.0-cp312-cp312-win32.whl", hash = "sha256:c5a59996dc61835133b56a32ebe4ef3740ea5bc19b3983ac60cc32be5a665d54"},
+    {file = "numpy-2.0.0-cp312-cp312-win_amd64.whl", hash = "sha256:a356364941fb0593bb899a1076b92dfa2029f6f5b8ba88a14fd0984aaf76d0df"},
+    {file = "numpy-2.0.0-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:e61155fae27570692ad1d327e81c6cf27d535a5d7ef97648a17d922224b216de"},
+    {file = "numpy-2.0.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:4554eb96f0fd263041baf16cf0881b3f5dafae7a59b1049acb9540c4d57bc8cb"},
+    {file = "numpy-2.0.0-cp39-cp39-macosx_14_0_arm64.whl", hash = "sha256:903703372d46bce88b6920a0cd86c3ad82dae2dbef157b5fc01b70ea1cfc430f"},
+    {file = "numpy-2.0.0-cp39-cp39-macosx_14_0_x86_64.whl", hash = "sha256:3e8e01233d57639b2e30966c63d36fcea099d17c53bf424d77f088b0f4babd86"},
+    {file = "numpy-2.0.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:1cde1753efe513705a0c6d28f5884e22bdc30438bf0085c5c486cdaff40cd67a"},
+    {file = "numpy-2.0.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:821eedb7165ead9eebdb569986968b541f9908979c2da8a4967ecac4439bae3d"},
+    {file = "numpy-2.0.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:9a1712c015831da583b21c5bfe15e8684137097969c6d22e8316ba66b5baabe4"},
+    {file = "numpy-2.0.0-cp39-cp39-musllinux_1_2_aarch64.whl", hash = "sha256:9c27f0946a3536403efb0e1c28def1ae6730a72cd0d5878db38824855e3afc44"},
+    {file = "numpy-2.0.0-cp39-cp39-win32.whl", hash = "sha256:63b92c512d9dbcc37f9d81b123dec99fdb318ba38c8059afc78086fe73820275"},
+    {file = "numpy-2.0.0-cp39-cp39-win_amd64.whl", hash = "sha256:3f6bed7f840d44c08ebdb73b1825282b801799e325bcbdfa6bc5c370e5aecc65"},
+    {file = "numpy-2.0.0-pp39-pypy39_pp73-macosx_10_9_x86_64.whl", hash = "sha256:9416a5c2e92ace094e9f0082c5fd473502c91651fb896bc17690d6fc475128d6"},
+    {file = "numpy-2.0.0-pp39-pypy39_pp73-macosx_14_0_x86_64.whl", hash = "sha256:17067d097ed036636fa79f6a869ac26df7db1ba22039d962422506640314933a"},
+    {file = "numpy-2.0.0-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:38ecb5b0582cd125f67a629072fed6f83562d9dd04d7e03256c9829bdec027ad"},
+    {file = "numpy-2.0.0-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:cef04d068f5fb0518a77857953193b6bb94809a806bd0a14983a8f12ada060c9"},
+    {file = "numpy-2.0.0.tar.gz", hash = "sha256:cf5d1c9e6837f8af9f92b6bd3e86d513cdc11f60fd62185cc49ec7d1aba34864"},
+]
+
+[[package]]
+name = "packaging"
+version = "24.1"
+requires_python = ">=3.8"
+summary = "Core utilities for Python packages"
+groups = ["default", "test"]
+files = [
+    {file = "packaging-24.1-py3-none-any.whl", hash = "sha256:5b8f2217dbdbd2f7f384c41c628544e6d52f2d0f53c6d0c3ea61aa5d1d7ff124"},
+    {file = "packaging-24.1.tar.gz", hash = "sha256:026ed72c8ed3fcce5bf8950572258698927fd1dbda10a5e981cdf0ac37f4f002"},
+]
+
+[[package]]
+name = "palettable"
+version = "3.3.3"
+requires_python = ">=3.7"
+summary = "Color palettes for Python"
+groups = ["default"]
+files = [
+    {file = "palettable-3.3.3-py2.py3-none-any.whl", hash = "sha256:74e9e7d7fe5a9be065e02397558ed1777b2df0b793a6f4ce1a5ee74f74fb0caa"},
+    {file = "palettable-3.3.3.tar.gz", hash = "sha256:094dd7d9a5fc1cca4854773e5c1fc6a315b33bd5b3a8f47064928facaf0490a8"},
+]
+
+[[package]]
+name = "pandas"
+version = "2.2.2"
+requires_python = ">=3.9"
+summary = "Powerful data structures for data analysis, time series, and statistics"
+groups = ["default"]
+dependencies = [
+    "numpy>=1.22.4; python_version < \"3.11\"",
+    "numpy>=1.23.2; python_version == \"3.11\"",
+    "numpy>=1.26.0; python_version >= \"3.12\"",
+    "python-dateutil>=2.8.2",
+    "pytz>=2020.1",
+    "tzdata>=2022.7",
+]
+files = [
+    {file = "pandas-2.2.2-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:90c6fca2acf139569e74e8781709dccb6fe25940488755716d1d354d6bc58bce"},
+    {file = "pandas-2.2.2-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:c7adfc142dac335d8c1e0dcbd37eb8617eac386596eb9e1a1b77791cf2498238"},
+    {file = "pandas-2.2.2-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4abfe0be0d7221be4f12552995e58723c7422c80a659da13ca382697de830c08"},
+    {file = "pandas-2.2.2-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:8635c16bf3d99040fdf3ca3db669a7250ddf49c55dc4aa8fe0ae0fa8d6dcc1f0"},
+    {file = "pandas-2.2.2-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:40ae1dffb3967a52203105a077415a86044a2bea011b5f321c6aa64b379a3f51"},
+    {file = "pandas-2.2.2-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:8e5a0b00e1e56a842f922e7fae8ae4077aee4af0acb5ae3622bd4b4c30aedf99"},
+    {file = "pandas-2.2.2-cp310-cp310-win_amd64.whl", hash = "sha256:ddf818e4e6c7c6f4f7c8a12709696d193976b591cc7dc50588d3d1a6b5dc8772"},
+    {file = "pandas-2.2.2-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:696039430f7a562b74fa45f540aca068ea85fa34c244d0deee539cb6d70aa288"},
+    {file = "pandas-2.2.2-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:8e90497254aacacbc4ea6ae5e7a8cd75629d6ad2b30025a4a8b09aa4faf55151"},
+    {file = "pandas-2.2.2-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:58b84b91b0b9f4bafac2a0ac55002280c094dfc6402402332c0913a59654ab2b"},
+    {file = "pandas-2.2.2-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:6d2123dc9ad6a814bcdea0f099885276b31b24f7edf40f6cdbc0912672e22eee"},
+    {file = "pandas-2.2.2-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:2925720037f06e89af896c70bca73459d7e6a4be96f9de79e2d440bd499fe0db"},
+    {file = "pandas-2.2.2-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:0cace394b6ea70c01ca1595f839cf193df35d1575986e484ad35c4aeae7266c1"},
+    {file = "pandas-2.2.2-cp311-cp311-win_amd64.whl", hash = "sha256:873d13d177501a28b2756375d59816c365e42ed8417b41665f346289adc68d24"},
+    {file = "pandas-2.2.2-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:9dfde2a0ddef507a631dc9dc4af6a9489d5e2e740e226ad426a05cabfbd7c8ef"},
+    {file = "pandas-2.2.2-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:e9b79011ff7a0f4b1d6da6a61aa1aa604fb312d6647de5bad20013682d1429ce"},
+    {file = "pandas-2.2.2-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:1cb51fe389360f3b5a4d57dbd2848a5f033350336ca3b340d1c53a1fad33bcad"},
+    {file = "pandas-2.2.2-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:eee3a87076c0756de40b05c5e9a6069c035ba43e8dd71c379e68cab2c20f16ad"},
+    {file = "pandas-2.2.2-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:3e374f59e440d4ab45ca2fffde54b81ac3834cf5ae2cdfa69c90bc03bde04d76"},
+    {file = "pandas-2.2.2-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:43498c0bdb43d55cb162cdc8c06fac328ccb5d2eabe3cadeb3529ae6f0517c32"},
+    {file = "pandas-2.2.2-cp312-cp312-win_amd64.whl", hash = "sha256:d187d355ecec3629624fccb01d104da7d7f391db0311145817525281e2804d23"},
+    {file = "pandas-2.2.2-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:0ca6377b8fca51815f382bd0b697a0814c8bda55115678cbc94c30aacbb6eff2"},
+    {file = "pandas-2.2.2-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:9057e6aa78a584bc93a13f0a9bf7e753a5e9770a30b4d758b8d5f2a62a9433cd"},
+    {file = "pandas-2.2.2-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:001910ad31abc7bf06f49dcc903755d2f7f3a9186c0c040b827e522e9cef0863"},
+    {file = "pandas-2.2.2-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:66b479b0bd07204e37583c191535505410daa8df638fd8e75ae1b383851fe921"},
+    {file = "pandas-2.2.2-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:a77e9d1c386196879aa5eb712e77461aaee433e54c68cf253053a73b7e49c33a"},
+    {file = "pandas-2.2.2-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:92fd6b027924a7e178ac202cfbe25e53368db90d56872d20ffae94b96c7acc57"},
+    {file = "pandas-2.2.2-cp39-cp39-win_amd64.whl", hash = "sha256:640cef9aa381b60e296db324337a554aeeb883ead99dc8f6c18e81a93942f5f4"},
+    {file = "pandas-2.2.2.tar.gz", hash = "sha256:9e79019aba43cb4fda9e4d983f8e88ca0373adbb697ae9c6c43093218de28b54"},
+]
+
+[[package]]
+name = "pillow"
+version = "10.3.0"
+requires_python = ">=3.8"
+summary = "Python Imaging Library (Fork)"
+groups = ["default"]
+files = [
+    {file = "pillow-10.3.0-cp310-cp310-macosx_10_10_x86_64.whl", hash = "sha256:90b9e29824800e90c84e4022dd5cc16eb2d9605ee13f05d47641eb183cd73d45"},
+    {file = "pillow-10.3.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:a2c405445c79c3f5a124573a051062300936b0281fee57637e706453e452746c"},
+    {file = "pillow-10.3.0-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:78618cdbccaa74d3f88d0ad6cb8ac3007f1a6fa5c6f19af64b55ca170bfa1edf"},
+    {file = "pillow-10.3.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:261ddb7ca91fcf71757979534fb4c128448b5b4c55cb6152d280312062f69599"},
+    {file = "pillow-10.3.0-cp310-cp310-manylinux_2_28_aarch64.whl", hash = "sha256:ce49c67f4ea0609933d01c0731b34b8695a7a748d6c8d186f95e7d085d2fe475"},
+    {file = "pillow-10.3.0-cp310-cp310-manylinux_2_28_x86_64.whl", hash = "sha256:b14f16f94cbc61215115b9b1236f9c18403c15dd3c52cf629072afa9d54c1cbf"},
+    {file = "pillow-10.3.0-cp310-cp310-musllinux_1_1_aarch64.whl", hash = "sha256:d33891be6df59d93df4d846640f0e46f1a807339f09e79a8040bc887bdcd7ed3"},
+    {file = "pillow-10.3.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:b50811d664d392f02f7761621303eba9d1b056fb1868c8cdf4231279645c25f5"},
+    {file = "pillow-10.3.0-cp310-cp310-win32.whl", hash = "sha256:ca2870d5d10d8726a27396d3ca4cf7976cec0f3cb706debe88e3a5bd4610f7d2"},
+    {file = "pillow-10.3.0-cp310-cp310-win_amd64.whl", hash = "sha256:f0d0591a0aeaefdaf9a5e545e7485f89910c977087e7de2b6c388aec32011e9f"},
+    {file = "pillow-10.3.0-cp310-cp310-win_arm64.whl", hash = "sha256:ccce24b7ad89adb5a1e34a6ba96ac2530046763912806ad4c247356a8f33a67b"},
+    {file = "pillow-10.3.0-cp311-cp311-macosx_10_10_x86_64.whl", hash = "sha256:5f77cf66e96ae734717d341c145c5949c63180842a545c47a0ce7ae52ca83795"},
+    {file = "pillow-10.3.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:e4b878386c4bf293578b48fc570b84ecfe477d3b77ba39a6e87150af77f40c57"},
+    {file = "pillow-10.3.0-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:fdcbb4068117dfd9ce0138d068ac512843c52295ed996ae6dd1faf537b6dbc27"},
+    {file = "pillow-10.3.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9797a6c8fe16f25749b371c02e2ade0efb51155e767a971c61734b1bf6293994"},
+    {file = "pillow-10.3.0-cp311-cp311-manylinux_2_28_aarch64.whl", hash = "sha256:9e91179a242bbc99be65e139e30690e081fe6cb91a8e77faf4c409653de39451"},
+    {file = "pillow-10.3.0-cp311-cp311-manylinux_2_28_x86_64.whl", hash = "sha256:1b87bd9d81d179bd8ab871603bd80d8645729939f90b71e62914e816a76fc6bd"},
+    {file = "pillow-10.3.0-cp311-cp311-musllinux_1_1_aarch64.whl", hash = "sha256:81d09caa7b27ef4e61cb7d8fbf1714f5aec1c6b6c5270ee53504981e6e9121ad"},
+    {file = "pillow-10.3.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:048ad577748b9fa4a99a0548c64f2cb8d672d5bf2e643a739ac8faff1164238c"},
+    {file = "pillow-10.3.0-cp311-cp311-win32.whl", hash = "sha256:7161ec49ef0800947dc5570f86568a7bb36fa97dd09e9827dc02b718c5643f09"},
+    {file = "pillow-10.3.0-cp311-cp311-win_amd64.whl", hash = "sha256:8eb0908e954d093b02a543dc963984d6e99ad2b5e36503d8a0aaf040505f747d"},
+    {file = "pillow-10.3.0-cp311-cp311-win_arm64.whl", hash = "sha256:4e6f7d1c414191c1199f8996d3f2282b9ebea0945693fb67392c75a3a320941f"},
+    {file = "pillow-10.3.0-cp312-cp312-macosx_10_10_x86_64.whl", hash = "sha256:e46f38133e5a060d46bd630faa4d9fa0202377495df1f068a8299fd78c84de84"},
+    {file = "pillow-10.3.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:50b8eae8f7334ec826d6eeffaeeb00e36b5e24aa0b9df322c247539714c6df19"},
+    {file = "pillow-10.3.0-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:9d3bea1c75f8c53ee4d505c3e67d8c158ad4df0d83170605b50b64025917f338"},
+    {file = "pillow-10.3.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:19aeb96d43902f0a783946a0a87dbdad5c84c936025b8419da0a0cd7724356b1"},
+    {file = "pillow-10.3.0-cp312-cp312-manylinux_2_28_aarch64.whl", hash = "sha256:74d28c17412d9caa1066f7a31df8403ec23d5268ba46cd0ad2c50fb82ae40462"},
+    {file = "pillow-10.3.0-cp312-cp312-manylinux_2_28_x86_64.whl", hash = "sha256:ff61bfd9253c3915e6d41c651d5f962da23eda633cf02262990094a18a55371a"},
+    {file = "pillow-10.3.0-cp312-cp312-musllinux_1_1_aarch64.whl", hash = "sha256:d886f5d353333b4771d21267c7ecc75b710f1a73d72d03ca06df49b09015a9ef"},
+    {file = "pillow-10.3.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:4b5ec25d8b17217d635f8935dbc1b9aa5907962fae29dff220f2659487891cd3"},
+    {file = "pillow-10.3.0-cp312-cp312-win32.whl", hash = "sha256:51243f1ed5161b9945011a7360e997729776f6e5d7005ba0c6879267d4c5139d"},
+    {file = "pillow-10.3.0-cp312-cp312-win_amd64.whl", hash = "sha256:412444afb8c4c7a6cc11a47dade32982439925537e483be7c0ae0cf96c4f6a0b"},
+    {file = "pillow-10.3.0-cp312-cp312-win_arm64.whl", hash = "sha256:798232c92e7665fe82ac085f9d8e8ca98826f8e27859d9a96b41d519ecd2e49a"},
+    {file = "pillow-10.3.0-cp39-cp39-macosx_10_10_x86_64.whl", hash = "sha256:2ed854e716a89b1afcedea551cd85f2eb2a807613752ab997b9974aaa0d56936"},
+    {file = "pillow-10.3.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:dc1a390a82755a8c26c9964d457d4c9cbec5405896cba94cf51f36ea0d855002"},
+    {file = "pillow-10.3.0-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4203efca580f0dd6f882ca211f923168548f7ba334c189e9eab1178ab840bf60"},
+    {file = "pillow-10.3.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:3102045a10945173d38336f6e71a8dc71bcaeed55c3123ad4af82c52807b9375"},
+    {file = "pillow-10.3.0-cp39-cp39-manylinux_2_28_aarch64.whl", hash = "sha256:6fb1b30043271ec92dc65f6d9f0b7a830c210b8a96423074b15c7bc999975f57"},
+    {file = "pillow-10.3.0-cp39-cp39-manylinux_2_28_x86_64.whl", hash = "sha256:1dfc94946bc60ea375cc39cff0b8da6c7e5f8fcdc1d946beb8da5c216156ddd8"},
+    {file = "pillow-10.3.0-cp39-cp39-musllinux_1_1_aarch64.whl", hash = "sha256:b09b86b27a064c9624d0a6c54da01c1beaf5b6cadfa609cf63789b1d08a797b9"},
+    {file = "pillow-10.3.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:d3b2348a78bc939b4fed6552abfd2e7988e0f81443ef3911a4b8498ca084f6eb"},
+    {file = "pillow-10.3.0-cp39-cp39-win32.whl", hash = "sha256:45ebc7b45406febf07fef35d856f0293a92e7417ae7933207e90bf9090b70572"},
+    {file = "pillow-10.3.0-cp39-cp39-win_amd64.whl", hash = "sha256:0ba26351b137ca4e0db0342d5d00d2e355eb29372c05afd544ebf47c0956ffeb"},
+    {file = "pillow-10.3.0-cp39-cp39-win_arm64.whl", hash = "sha256:50fd3f6b26e3441ae07b7c979309638b72abc1a25da31a81a7fbd9495713ef4f"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-macosx_10_10_x86_64.whl", hash = "sha256:6b02471b72526ab8a18c39cb7967b72d194ec53c1fd0a70b050565a0f366d355"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-macosx_11_0_arm64.whl", hash = "sha256:8ab74c06ffdab957d7670c2a5a6e1a70181cd10b727cd788c4dd9005b6a8acd9"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:048eeade4c33fdf7e08da40ef402e748df113fd0b4584e32c4af74fe78baaeb2"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9e2ec1e921fd07c7cda7962bad283acc2f2a9ccc1b971ee4b216b75fad6f0463"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_28_aarch64.whl", hash = "sha256:4c8e73e99da7db1b4cad7f8d682cf6abad7844da39834c288fbfa394a47bbced"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-manylinux_2_28_x86_64.whl", hash = "sha256:16563993329b79513f59142a6b02055e10514c1a8e86dca8b48a893e33cf91e3"},
+    {file = "pillow-10.3.0-pp310-pypy310_pp73-win_amd64.whl", hash = "sha256:dd78700f5788ae180b5ee8902c6aea5a5726bac7c364b202b4b3e3ba2d293170"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-macosx_10_10_x86_64.whl", hash = "sha256:aff76a55a8aa8364d25400a210a65ff59d0168e0b4285ba6bf2bd83cf675ba32"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-macosx_11_0_arm64.whl", hash = "sha256:b7bc2176354defba3edc2b9a777744462da2f8e921fbaf61e52acb95bafa9828"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:793b4e24db2e8742ca6423d3fde8396db336698c55cd34b660663ee9e45ed37f"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d93480005693d247f8346bc8ee28c72a2191bdf1f6b5db469c096c0c867ac015"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_28_aarch64.whl", hash = "sha256:c83341b89884e2b2e55886e8fbbf37c3fa5efd6c8907124aeb72f285ae5696e5"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-manylinux_2_28_x86_64.whl", hash = "sha256:1a1d1915db1a4fdb2754b9de292642a39a7fb28f1736699527bb649484fb966a"},
+    {file = "pillow-10.3.0-pp39-pypy39_pp73-win_amd64.whl", hash = "sha256:a0eaa93d054751ee9964afa21c06247779b90440ca41d184aeb5d410f20ff591"},
+    {file = "pillow-10.3.0.tar.gz", hash = "sha256:9d2455fbf44c914840c793e89aa82d0e1763a14253a000743719ae5946814b2d"},
+]
+
+[[package]]
+name = "platformdirs"
+version = "4.2.2"
+requires_python = ">=3.8"
+summary = "A small Python package for determining appropriate platform-specific dirs, e.g. a `user data dir`."
+groups = ["test"]
+files = [
+    {file = "platformdirs-4.2.2-py3-none-any.whl", hash = "sha256:2d7a1657e36a80ea911db832a8a6ece5ee53d8de21edd5cc5879af6530b1bfee"},
+    {file = "platformdirs-4.2.2.tar.gz", hash = "sha256:38b7b51f512eed9e84a22788b4bce1de17c0adb134d6becb09836e37d8654cd3"},
+]
+
+[[package]]
+name = "plotly"
+version = "5.22.0"
+requires_python = ">=3.8"
+summary = "An open-source, interactive data visualization library for Python"
+groups = ["default"]
+dependencies = [
+    "packaging",
+    "tenacity>=6.2.0",
+]
+files = [
+    {file = "plotly-5.22.0-py3-none-any.whl", hash = "sha256:68fc1901f098daeb233cc3dd44ec9dc31fb3ca4f4e53189344199c43496ed006"},
+    {file = "plotly-5.22.0.tar.gz", hash = "sha256:859fdadbd86b5770ae2466e542b761b247d1c6b49daed765b95bb8c7063e7469"},
+]
+
+[[package]]
+name = "pluggy"
+version = "1.5.0"
+requires_python = ">=3.8"
+summary = "plugin and hook calling mechanisms for python"
+groups = ["test"]
+files = [
+    {file = "pluggy-1.5.0-py3-none-any.whl", hash = "sha256:44e1ad92c8ca002de6377e165f3e0f1be63266ab4d554740532335b9d75ea669"},
+    {file = "pluggy-1.5.0.tar.gz", hash = "sha256:2cffa88e94fdc978c4c574f15f9e59b7f4201d439195c3715ca9e2486f1d0cf1"},
+]
+
+[[package]]
+name = "pre-commit"
+version = "3.7.1"
+requires_python = ">=3.9"
+summary = "A framework for managing and maintaining multi-language pre-commit hooks."
+groups = ["test"]
+dependencies = [
+    "cfgv>=2.0.0",
+    "identify>=1.0.0",
+    "nodeenv>=0.11.1",
+    "pyyaml>=5.1",
+    "virtualenv>=20.10.0",
+]
+files = [
+    {file = "pre_commit-3.7.1-py2.py3-none-any.whl", hash = "sha256:fae36fd1d7ad7d6a5a1c0b0d5adb2ed1a3bda5a21bf6c3e5372073d7a11cd4c5"},
+    {file = "pre_commit-3.7.1.tar.gz", hash = "sha256:8ca3ad567bc78a4972a3f1a477e94a79d4597e8140a6e0b651c5e33899c3654a"},
+]
+
+[[package]]
+name = "pybtex"
+version = "0.24.0"
+requires_python = ">=2.7,!=3.0.*,!=3.1.*,!=3.2.*"
+summary = "A BibTeX-compatible bibliography processor in Python"
+groups = ["default"]
+dependencies = [
+    "PyYAML>=3.01",
+    "latexcodec>=1.0.4",
+    "six",
+]
+files = [
+    {file = "pybtex-0.24.0-py2.py3-none-any.whl", hash = "sha256:e1e0c8c69998452fea90e9179aa2a98ab103f3eed894405b7264e517cc2fcc0f"},
+    {file = "pybtex-0.24.0.tar.gz", hash = "sha256:818eae35b61733e5c007c3fcd2cfb75ed1bc8b4173c1f70b56cc4c0802d34755"},
+]
+
+[[package]]
+name = "pyparsing"
+version = "3.1.2"
+requires_python = ">=3.6.8"
+summary = "pyparsing module - Classes and methods to define and execute parsing grammars"
+groups = ["default"]
+files = [
+    {file = "pyparsing-3.1.2-py3-none-any.whl", hash = "sha256:f9db75911801ed778fe61bb643079ff86601aca99fcae6345aa67292038fb742"},
+    {file = "pyparsing-3.1.2.tar.gz", hash = "sha256:a1bac0ce561155ecc3ed78ca94d3c9378656ad4c94c1270de543f621420f94ad"},
+]
+
+[[package]]
+name = "pytest"
+version = "8.2.2"
+requires_python = ">=3.8"
+summary = "pytest: simple powerful testing with Python"
+groups = ["test"]
+dependencies = [
+    "colorama; sys_platform == \"win32\"",
+    "exceptiongroup>=1.0.0rc8; python_version < \"3.11\"",
+    "iniconfig",
+    "packaging",
+    "pluggy<2.0,>=1.5",
+    "tomli>=1; python_version < \"3.11\"",
+]
+files = [
+    {file = "pytest-8.2.2-py3-none-any.whl", hash = "sha256:c434598117762e2bd304e526244f67bf66bbd7b5d6cf22138be51ff661980343"},
+    {file = "pytest-8.2.2.tar.gz", hash = "sha256:de4bb8104e201939ccdc688b27a89a7be2079b22e2bd2b07f806b6ba71117977"},
+]
+
+[[package]]
+name = "pytest-cov"
+version = "5.0.0"
+requires_python = ">=3.8"
+summary = "Pytest plugin for measuring coverage."
+groups = ["test"]
+dependencies = [
+    "coverage[toml]>=5.2.1",
+    "pytest>=4.6",
+]
+files = [
+    {file = "pytest-cov-5.0.0.tar.gz", hash = "sha256:5837b58e9f6ebd335b0f8060eecce69b662415b16dc503883a02f45dfeb14857"},
+    {file = "pytest_cov-5.0.0-py3-none-any.whl", hash = "sha256:4f0764a1219df53214206bf1feea4633c3b558a2925c8b59f144f682861ce652"},
+]
+
+[[package]]
+name = "pytest-split"
+version = "0.9.0"
+requires_python = "<4.0,>=3.8.1"
+summary = "Pytest plugin which splits the test suite to equally sized sub suites based on test execution time."
+groups = ["test"]
+dependencies = [
+    "pytest<9,>=5",
+]
+files = [
+    {file = "pytest_split-0.9.0-py3-none-any.whl", hash = "sha256:9e197df601828d76a1ab615158d9c6253ec9f96e46c1d3ea27187aa5ac0ef9de"},
+    {file = "pytest_split-0.9.0.tar.gz", hash = "sha256:ca52527e4d9024f6ec3aba723527bd276d12096024999b1f5b8445a38da1e81c"},
+]
+
+[[package]]
+name = "python-dateutil"
+version = "2.9.0.post0"
+requires_python = "!=3.0.*,!=3.1.*,!=3.2.*,>=2.7"
+summary = "Extensions to the standard Python datetime module"
+groups = ["default"]
+dependencies = [
+    "six>=1.5",
+]
+files = [
+    {file = "python-dateutil-2.9.0.post0.tar.gz", hash = "sha256:37dd54208da7e1cd875388217d5e00ebd4179249f90fb72437e91a35459a0ad3"},
+    {file = "python_dateutil-2.9.0.post0-py2.py3-none-any.whl", hash = "sha256:a8b2bc7bffae282281c8140a97d3aa9c14da0b136dfe83f850eea9a5f7470427"},
+]
+
+[[package]]
+name = "pytz"
+version = "2024.1"
+summary = "World timezone definitions, modern and historical"
+groups = ["default"]
+files = [
+    {file = "pytz-2024.1-py2.py3-none-any.whl", hash = "sha256:328171f4e3623139da4983451950b28e95ac706e13f3f2630a879749e7a8b319"},
+    {file = "pytz-2024.1.tar.gz", hash = "sha256:2a29735ea9c18baf14b448846bde5a48030ed267578472d8955cd0e7443a9812"},
+]
+
+[[package]]
+name = "pyyaml"
+version = "6.0.1"
+requires_python = ">=3.6"
+summary = "YAML parser and emitter for Python"
+groups = ["default", "test"]
+files = [
+    {file = "PyYAML-6.0.1-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:d858aa552c999bc8a8d57426ed01e40bef403cd8ccdd0fc5f6f04a00414cac2a"},
+    {file = "PyYAML-6.0.1-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:fd66fc5d0da6d9815ba2cebeb4205f95818ff4b79c3ebe268e75d961704af52f"},
+    {file = "PyYAML-6.0.1-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:69b023b2b4daa7548bcfbd4aa3da05b3a74b772db9e23b982788168117739938"},
+    {file = "PyYAML-6.0.1-cp310-cp310-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:81e0b275a9ecc9c0c0c07b4b90ba548307583c125f54d5b6946cfee6360c733d"},
+    {file = "PyYAML-6.0.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:ba336e390cd8e4d1739f42dfe9bb83a3cc2e80f567d8805e11b46f4a943f5515"},
+    {file = "PyYAML-6.0.1-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:326c013efe8048858a6d312ddd31d56e468118ad4cdeda36c719bf5bb6192290"},
+    {file = "PyYAML-6.0.1-cp310-cp310-win32.whl", hash = "sha256:bd4af7373a854424dabd882decdc5579653d7868b8fb26dc7d0e99f823aa5924"},
+    {file = "PyYAML-6.0.1-cp310-cp310-win_amd64.whl", hash = "sha256:fd1592b3fdf65fff2ad0004b5e363300ef59ced41c2e6b3a99d4089fa8c5435d"},
+    {file = "PyYAML-6.0.1-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:6965a7bc3cf88e5a1c3bd2e0b5c22f8d677dc88a455344035f03399034eb3007"},
+    {file = "PyYAML-6.0.1-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:f003ed9ad21d6a4713f0a9b5a7a0a79e08dd0f221aff4525a2be4c346ee60aab"},
+    {file = "PyYAML-6.0.1-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:42f8152b8dbc4fe7d96729ec2b99c7097d656dc1213a3229ca5383f973a5ed6d"},
+    {file = "PyYAML-6.0.1-cp311-cp311-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:062582fca9fabdd2c8b54a3ef1c978d786e0f6b3a1510e0ac93ef59e0ddae2bc"},
+    {file = "PyYAML-6.0.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:d2b04aac4d386b172d5b9692e2d2da8de7bfb6c387fa4f801fbf6fb2e6ba4673"},
+    {file = "PyYAML-6.0.1-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:e7d73685e87afe9f3b36c799222440d6cf362062f78be1013661b00c5c6f678b"},
+    {file = "PyYAML-6.0.1-cp311-cp311-win32.whl", hash = "sha256:1635fd110e8d85d55237ab316b5b011de701ea0f29d07611174a1b42f1444741"},
+    {file = "PyYAML-6.0.1-cp311-cp311-win_amd64.whl", hash = "sha256:bf07ee2fef7014951eeb99f56f39c9bb4af143d8aa3c21b1677805985307da34"},
+    {file = "PyYAML-6.0.1-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:855fb52b0dc35af121542a76b9a84f8d1cd886ea97c84703eaa6d88e37a2ad28"},
+    {file = "PyYAML-6.0.1-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:40df9b996c2b73138957fe23a16a4f0ba614f4c0efce1e9406a184b6d07fa3a9"},
+    {file = "PyYAML-6.0.1-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:a08c6f0fe150303c1c6b71ebcd7213c2858041a7e01975da3a99aed1e7a378ef"},
+    {file = "PyYAML-6.0.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:6c22bec3fbe2524cde73d7ada88f6566758a8f7227bfbf93a408a9d86bcc12a0"},
+    {file = "PyYAML-6.0.1-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:8d4e9c88387b0f5c7d5f281e55304de64cf7f9c0021a3525bd3b1c542da3b0e4"},
+    {file = "PyYAML-6.0.1-cp312-cp312-win32.whl", hash = "sha256:d483d2cdf104e7c9fa60c544d92981f12ad66a457afae824d146093b8c294c54"},
+    {file = "PyYAML-6.0.1-cp312-cp312-win_amd64.whl", hash = "sha256:0d3304d8c0adc42be59c5f8a4d9e3d7379e6955ad754aa9d6ab7a398b59dd1df"},
+    {file = "PyYAML-6.0.1-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:9eb6caa9a297fc2c2fb8862bc5370d0303ddba53ba97e71f08023b6cd73d16a8"},
+    {file = "PyYAML-6.0.1-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:c8098ddcc2a85b61647b2590f825f3db38891662cfc2fc776415143f599bb859"},
+    {file = "PyYAML-6.0.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:5773183b6446b2c99bb77e77595dd486303b4faab2b086e7b17bc6bef28865f6"},
+    {file = "PyYAML-6.0.1-cp39-cp39-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:b786eecbdf8499b9ca1d697215862083bd6d2a99965554781d0d8d1ad31e13a0"},
+    {file = "PyYAML-6.0.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:bc1bf2925a1ecd43da378f4db9e4f799775d6367bdb94671027b73b393a7c42c"},
+    {file = "PyYAML-6.0.1-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:04ac92ad1925b2cff1db0cfebffb6ffc43457495c9b3c39d3fcae417d7125dc5"},
+    {file = "PyYAML-6.0.1-cp39-cp39-win32.whl", hash = "sha256:faca3bdcf85b2fc05d06ff3fbc1f83e1391b3e724afa3feba7d13eeab355484c"},
+    {file = "PyYAML-6.0.1-cp39-cp39-win_amd64.whl", hash = "sha256:510c9deebc5c0225e8c96813043e62b680ba2f9c50a08d3724c7f28a747d1486"},
+    {file = "PyYAML-6.0.1.tar.gz", hash = "sha256:bfdf460b1736c775f2ba9f6a92bca30bc2095067b8a9d77876d1fad6cc3b4a43"},
+]
+
+[[package]]
+name = "requests"
+version = "2.32.3"
+requires_python = ">=3.8"
+summary = "Python HTTP for Humans."
+groups = ["default"]
+dependencies = [
+    "certifi>=2017.4.17",
+    "charset-normalizer<4,>=2",
+    "idna<4,>=2.5",
+    "urllib3<3,>=1.21.1",
+]
+files = [
+    {file = "requests-2.32.3-py3-none-any.whl", hash = "sha256:70761cfe03c773ceb22aa2f671b4757976145175cdfca038c02654d061d6dcc6"},
+    {file = "requests-2.32.3.tar.gz", hash = "sha256:55365417734eb18255590a9ff9eb97e9e1da868d4ccd6402399eaf68af20a760"},
+]
+
+[[package]]
+name = "ruamel-yaml"
+version = "0.18.6"
+requires_python = ">=3.7"
+summary = "ruamel.yaml is a YAML parser/emitter that supports roundtrip preservation of comments, seq/map flow style, and map key order"
+groups = ["default"]
+dependencies = [
+    "ruamel-yaml-clib>=0.2.7; platform_python_implementation == \"CPython\" and python_version < \"3.13\"",
+]
+files = [
+    {file = "ruamel.yaml-0.18.6-py3-none-any.whl", hash = "sha256:57b53ba33def16c4f3d807c0ccbc00f8a6081827e81ba2491691b76882d0c636"},
+    {file = "ruamel.yaml-0.18.6.tar.gz", hash = "sha256:8b27e6a217e786c6fbe5634d8f3f11bc63e0f80f6a5890f28863d9c45aac311b"},
+]
+
+[[package]]
+name = "ruamel-yaml-clib"
+version = "0.2.8"
+requires_python = ">=3.6"
+summary = "C version of reader, parser and emitter for ruamel.yaml derived from libyaml"
+groups = ["default"]
+marker = "platform_python_implementation == \"CPython\" and python_version < \"3.13\""
+files = [
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-macosx_10_9_universal2.whl", hash = "sha256:b42169467c42b692c19cf539c38d4602069d8c1505e97b86387fcf7afb766e1d"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-macosx_13_0_arm64.whl", hash = "sha256:07238db9cbdf8fc1e9de2489a4f68474e70dffcb32232db7c08fa61ca0c7c462"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_24_x86_64.whl", hash = "sha256:fff3573c2db359f091e1589c3d7c5fc2f86f5bdb6f24252c2d8e539d4e45f412"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-manylinux_2_24_aarch64.whl", hash = "sha256:aa2267c6a303eb483de8d02db2871afb5c5fc15618d894300b88958f729ad74f"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-musllinux_1_1_i686.whl", hash = "sha256:840f0c7f194986a63d2c2465ca63af8ccbbc90ab1c6001b1978f05119b5e7334"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:024cfe1fc7c7f4e1aff4a81e718109e13409767e4f871443cbff3dba3578203d"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-win32.whl", hash = "sha256:c69212f63169ec1cfc9bb44723bf2917cbbd8f6191a00ef3410f5a7fe300722d"},
+    {file = "ruamel.yaml.clib-0.2.8-cp310-cp310-win_amd64.whl", hash = "sha256:cabddb8d8ead485e255fe80429f833172b4cadf99274db39abc080e068cbcc31"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-macosx_10_9_universal2.whl", hash = "sha256:bef08cd86169d9eafb3ccb0a39edb11d8e25f3dae2b28f5c52fd997521133069"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-macosx_13_0_arm64.whl", hash = "sha256:b16420e621d26fdfa949a8b4b47ade8810c56002f5389970db4ddda51dbff248"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_24_x86_64.whl", hash = "sha256:25c515e350e5b739842fc3228d662413ef28f295791af5e5110b543cf0b57d9b"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-manylinux_2_24_aarch64.whl", hash = "sha256:1707814f0d9791df063f8c19bb51b0d1278b8e9a2353abbb676c2f685dee6afe"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-musllinux_1_1_i686.whl", hash = "sha256:46d378daaac94f454b3a0e3d8d78cafd78a026b1d71443f4966c696b48a6d899"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:09b055c05697b38ecacb7ac50bdab2240bfca1a0c4872b0fd309bb07dc9aa3a9"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-win32.whl", hash = "sha256:53a300ed9cea38cf5a2a9b069058137c2ca1ce658a874b79baceb8f892f915a7"},
+    {file = "ruamel.yaml.clib-0.2.8-cp311-cp311-win_amd64.whl", hash = "sha256:c2a72e9109ea74e511e29032f3b670835f8a59bbdc9ce692c5b4ed91ccf1eedb"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-macosx_10_9_universal2.whl", hash = "sha256:ebc06178e8821efc9692ea7544aa5644217358490145629914d8020042c24aa1"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-macosx_13_0_arm64.whl", hash = "sha256:edaef1c1200c4b4cb914583150dcaa3bc30e592e907c01117c08b13a07255ec2"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.manylinux_2_28_x86_64.whl", hash = "sha256:d176b57452ab5b7028ac47e7b3cf644bcfdc8cacfecf7e71759f7f51a59e5c92"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-manylinux_2_24_aarch64.whl", hash = "sha256:1dc67314e7e1086c9fdf2680b7b6c2be1c0d8e3a8279f2e993ca2a7545fecf62"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-musllinux_1_1_i686.whl", hash = "sha256:3213ece08ea033eb159ac52ae052a4899b56ecc124bb80020d9bbceeb50258e9"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:aab7fd643f71d7946f2ee58cc88c9b7bfc97debd71dcc93e03e2d174628e7e2d"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-win32.whl", hash = "sha256:5c365d91c88390c8d0a8545df0b5857172824b1c604e867161e6b3d59a827eaa"},
+    {file = "ruamel.yaml.clib-0.2.8-cp312-cp312-win_amd64.whl", hash = "sha256:1758ce7d8e1a29d23de54a16ae867abd370f01b5a69e1a3ba75223eaa3ca1a1b"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:03d1162b6d1df1caa3a4bd27aa51ce17c9afc2046c31b0ad60a0a96ec22f8001"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-macosx_12_0_arm64.whl", hash = "sha256:bba64af9fa9cebe325a62fa398760f5c7206b215201b0ec825005f1b18b9bccf"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-manylinux_2_24_aarch64.whl", hash = "sha256:a1a45e0bb052edf6a1d3a93baef85319733a888363938e1fc9924cb00c8df24c"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-manylinux_2_5_x86_64.manylinux1_x86_64.whl", hash = "sha256:da09ad1c359a728e112d60116f626cc9f29730ff3e0e7db72b9a2dbc2e4beed5"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-musllinux_1_1_i686.whl", hash = "sha256:184565012b60405d93838167f425713180b949e9d8dd0bbc7b49f074407c5a8b"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:a75879bacf2c987c003368cf14bed0ffe99e8e85acfa6c0bfffc21a090f16880"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-win32.whl", hash = "sha256:84b554931e932c46f94ab306913ad7e11bba988104c5cff26d90d03f68258cd5"},
+    {file = "ruamel.yaml.clib-0.2.8-cp39-cp39-win_amd64.whl", hash = "sha256:25ac8c08322002b06fa1d49d1646181f0b2c72f5cbc15a85e80b4c30a544bb15"},
+    {file = "ruamel.yaml.clib-0.2.8.tar.gz", hash = "sha256:beb2e0404003de9a4cab9753a8805a8fe9320ee6673136ed7f04255fe60bb512"},
+]
+
+[[package]]
+name = "ruff"
+version = "0.4.9"
+requires_python = ">=3.7"
+summary = "An extremely fast Python linter and code formatter, written in Rust."
+groups = ["test"]
+files = [
+    {file = "ruff-0.4.9-py3-none-macosx_10_12_x86_64.whl", hash = "sha256:b262ed08d036ebe162123170b35703aaf9daffecb698cd367a8d585157732991"},
+    {file = "ruff-0.4.9-py3-none-macosx_11_0_arm64.whl", hash = "sha256:98ec2775fd2d856dc405635e5ee4ff177920f2141b8e2d9eb5bd6efd50e80317"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4555056049d46d8a381f746680db1c46e67ac3b00d714606304077682832998e"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_armv7l.manylinux2014_armv7l.whl", hash = "sha256:e91175fbe48f8a2174c9aad70438fe9cb0a5732c4159b2a10a3565fea2d94cde"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:0e8e7b95673f22e0efd3571fb5b0cf71a5eaaa3cc8a776584f3b2cc878e46bff"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_ppc64.manylinux2014_ppc64.whl", hash = "sha256:2d45ddc6d82e1190ea737341326ecbc9a61447ba331b0a8962869fcada758505"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:78de3fdb95c4af084087628132336772b1c5044f6e710739d440fc0bccf4d321"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:06b60f91bfa5514bb689b500a25ba48e897d18fea14dce14b48a0c40d1635893"},
+    {file = "ruff-0.4.9-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:88bffe9c6a454bf8529f9ab9091c99490578a593cc9f9822b7fc065ee0712a06"},
+    {file = "ruff-0.4.9-py3-none-musllinux_1_2_aarch64.whl", hash = "sha256:673bddb893f21ab47a8334c8e0ea7fd6598ecc8e698da75bcd12a7b9d0a3206e"},
+    {file = "ruff-0.4.9-py3-none-musllinux_1_2_armv7l.whl", hash = "sha256:8c1aff58c31948cc66d0b22951aa19edb5af0a3af40c936340cd32a8b1ab7438"},
+    {file = "ruff-0.4.9-py3-none-musllinux_1_2_i686.whl", hash = "sha256:784d3ec9bd6493c3b720a0b76f741e6c2d7d44f6b2be87f5eef1ae8cc1d54c84"},
+    {file = "ruff-0.4.9-py3-none-musllinux_1_2_x86_64.whl", hash = "sha256:732dd550bfa5d85af8c3c6cbc47ba5b67c6aed8a89e2f011b908fc88f87649db"},
+    {file = "ruff-0.4.9-py3-none-win32.whl", hash = "sha256:8064590fd1a50dcf4909c268b0e7c2498253273309ad3d97e4a752bb9df4f521"},
+    {file = "ruff-0.4.9-py3-none-win_amd64.whl", hash = "sha256:e0a22c4157e53d006530c902107c7f550b9233e9706313ab57b892d7197d8e52"},
+    {file = "ruff-0.4.9-py3-none-win_arm64.whl", hash = "sha256:5d5460f789ccf4efd43f265a58538a2c24dbce15dbf560676e430375f20a8198"},
+    {file = "ruff-0.4.9.tar.gz", hash = "sha256:f1cb0828ac9533ba0135d148d214e284711ede33640465e706772645483427e3"},
+]
+
+[[package]]
+name = "scipy"
+version = "1.13.1"
+requires_python = ">=3.9"
+summary = "Fundamental algorithms for scientific computing in Python"
+groups = ["default"]
+dependencies = [
+    "numpy<2.3,>=1.22.4",
+]
+files = [
+    {file = "scipy-1.13.1-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:20335853b85e9a49ff7572ab453794298bcf0354d8068c5f6775a0eabf350aca"},
+    {file = "scipy-1.13.1-cp310-cp310-macosx_12_0_arm64.whl", hash = "sha256:d605e9c23906d1994f55ace80e0125c587f96c020037ea6aa98d01b4bd2e222f"},
+    {file = "scipy-1.13.1-cp310-cp310-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:cfa31f1def5c819b19ecc3a8b52d28ffdcc7ed52bb20c9a7589669dd3c250989"},
+    {file = "scipy-1.13.1-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:f26264b282b9da0952a024ae34710c2aff7d27480ee91a2e82b7b7073c24722f"},
+    {file = "scipy-1.13.1-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:eccfa1906eacc02de42d70ef4aecea45415f5be17e72b61bafcfd329bdc52e94"},
+    {file = "scipy-1.13.1-cp310-cp310-win_amd64.whl", hash = "sha256:2831f0dc9c5ea9edd6e51e6e769b655f08ec6db6e2e10f86ef39bd32eb11da54"},
+    {file = "scipy-1.13.1-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:27e52b09c0d3a1d5b63e1105f24177e544a222b43611aaf5bc44d4a0979e32f9"},
+    {file = "scipy-1.13.1-cp311-cp311-macosx_12_0_arm64.whl", hash = "sha256:54f430b00f0133e2224c3ba42b805bfd0086fe488835effa33fa291561932326"},
+    {file = "scipy-1.13.1-cp311-cp311-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:e89369d27f9e7b0884ae559a3a956e77c02114cc60a6058b4e5011572eea9299"},
+    {file = "scipy-1.13.1-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:a78b4b3345f1b6f68a763c6e25c0c9a23a9fd0f39f5f3d200efe8feda560a5fa"},
+    {file = "scipy-1.13.1-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:45484bee6d65633752c490404513b9ef02475b4284c4cfab0ef946def50b3f59"},
+    {file = "scipy-1.13.1-cp311-cp311-win_amd64.whl", hash = "sha256:5713f62f781eebd8d597eb3f88b8bf9274e79eeabf63afb4a737abc6c84ad37b"},
+    {file = "scipy-1.13.1-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:5d72782f39716b2b3509cd7c33cdc08c96f2f4d2b06d51e52fb45a19ca0c86a1"},
+    {file = "scipy-1.13.1-cp312-cp312-macosx_12_0_arm64.whl", hash = "sha256:017367484ce5498445aade74b1d5ab377acdc65e27095155e448c88497755a5d"},
+    {file = "scipy-1.13.1-cp312-cp312-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:949ae67db5fa78a86e8fa644b9a6b07252f449dcf74247108c50e1d20d2b4627"},
+    {file = "scipy-1.13.1-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:de3ade0e53bc1f21358aa74ff4830235d716211d7d077e340c7349bc3542e884"},
+    {file = "scipy-1.13.1-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:2ac65fb503dad64218c228e2dc2d0a0193f7904747db43014645ae139c8fad16"},
+    {file = "scipy-1.13.1-cp312-cp312-win_amd64.whl", hash = "sha256:cdd7dacfb95fea358916410ec61bbc20440f7860333aee6d882bb8046264e949"},
+    {file = "scipy-1.13.1-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:436bbb42a94a8aeef855d755ce5a465479c721e9d684de76bf61a62e7c2b81d5"},
+    {file = "scipy-1.13.1-cp39-cp39-macosx_12_0_arm64.whl", hash = "sha256:8335549ebbca860c52bf3d02f80784e91a004b71b059e3eea9678ba994796a24"},
+    {file = "scipy-1.13.1-cp39-cp39-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:d533654b7d221a6a97304ab63c41c96473ff04459e404b83275b60aa8f4b7004"},
+    {file = "scipy-1.13.1-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:637e98dcf185ba7f8e663e122ebf908c4702420477ae52a04f9908707456ba4d"},
+    {file = "scipy-1.13.1-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:a014c2b3697bde71724244f63de2476925596c24285c7a637364761f8710891c"},
+    {file = "scipy-1.13.1-cp39-cp39-win_amd64.whl", hash = "sha256:392e4ec766654852c25ebad4f64e4e584cf19820b980bc04960bca0b0cd6eaa2"},
+    {file = "scipy-1.13.1.tar.gz", hash = "sha256:095a87a0312b08dfd6a6155cbbd310a8c51800fc931b8c0b84003014b874ed3c"},
+]
+
+[[package]]
+name = "six"
+version = "1.16.0"
+requires_python = ">=2.7, !=3.0.*, !=3.1.*, !=3.2.*"
+summary = "Python 2 and 3 compatibility utilities"
+groups = ["default"]
+files = [
+    {file = "six-1.16.0-py2.py3-none-any.whl", hash = "sha256:8abb2f1d86890a2dfb989f9a77cfcfd3e47c2a354b01111771326f8aa26e0254"},
+    {file = "six-1.16.0.tar.gz", hash = "sha256:1e61c37477a1626458e36f7b1d82aa5c9b094fa4802892072e49de9c60c4c926"},
+]
+
+[[package]]
+name = "spglib"
+version = "2.4.0"
+requires_python = ">=3.8"
+summary = "This is the spglib module."
+groups = ["default"]
+dependencies = [
+    "importlib-resources; python_version < \"3.10\"",
+    "numpy>=1.20",
+]
+files = [
+    {file = "spglib-2.4.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:2112fa02d30bea4ba288ec1a1df544b309ee0f9b8f3462be364110cb56e2c3a1"},
+    {file = "spglib-2.4.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:7713f62595b3a9b0d1a189d1f076079384a6a96749ab90533ee250427ddc51cb"},
+    {file = "spglib-2.4.0-cp310-cp310-manylinux_2_17_aarch64.whl", hash = "sha256:43e6a51f4fee7ef38b8597396da28c8093a8d48a6fd54bae72ebc20caa3d7f43"},
+    {file = "spglib-2.4.0-cp310-cp310-manylinux_2_17_x86_64.whl", hash = "sha256:1b49cf92ba08a9c67161306cb05c612b9d87fd62f8ce719a8ea69079f43c0f4d"},
+    {file = "spglib-2.4.0-cp310-cp310-win_amd64.whl", hash = "sha256:0ba8b17cafffb3a3f475ebc45647ad1ec700cf7fae3abafd77d5c49d1c94c89b"},
+    {file = "spglib-2.4.0-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:ccba8367d8bd31ca344b989ea18f8ac0a1263f9d038012494c8eb736b8205044"},
+    {file = "spglib-2.4.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:ce84df7a43889d13cacac8121632a4ad661b940755f50479a707d8f1f213efe8"},
+    {file = "spglib-2.4.0-cp311-cp311-manylinux_2_17_aarch64.whl", hash = "sha256:70ee7de6b769350f1e568324a5a6fdd34df89f95f8bfe0b21b6dc2fc56207169"},
+    {file = "spglib-2.4.0-cp311-cp311-manylinux_2_17_x86_64.whl", hash = "sha256:70f341a14d3ca464a1bb1c3eb86ae5c8252ece186f7af039a01705ed4624d5c2"},
+    {file = "spglib-2.4.0-cp311-cp311-win_amd64.whl", hash = "sha256:f4548c3e34317ea81a94c235f07242964a36ace08e807a0a99c659b4c969e577"},
+    {file = "spglib-2.4.0-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:595c5d189b82dce2a529e6653536e817871000b42e837d492862708d3c0087ee"},
+    {file = "spglib-2.4.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:5fe22552895f5cb065f5cdef1a3f49c3e975528eb2169e17b0b46e5158870db9"},
+    {file = "spglib-2.4.0-cp312-cp312-manylinux_2_17_aarch64.whl", hash = "sha256:3144974186697e547e407512abffea09c628195509981ce5da3d10dcfbc55988"},
+    {file = "spglib-2.4.0-cp312-cp312-manylinux_2_17_x86_64.whl", hash = "sha256:da4a6160bdad3cd5c8dff40d8062e041703d097545caa06d23f116bc5819be27"},
+    {file = "spglib-2.4.0-cp312-cp312-manylinux_2_35_x86_64.whl", hash = "sha256:463947c1d1426414d4c5bdb6e6dba6b520ef8db55534dab3959648d65f68915f"},
+    {file = "spglib-2.4.0-cp312-cp312-win_amd64.whl", hash = "sha256:763d7e316215976737a12319e18f830b0a1428b79c1f61a41846fe2b4d041e4f"},
+    {file = "spglib-2.4.0-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:809c442db2ad9b23b3292c30bf3bea38e04dc7a179d399572d4b21ef3a8fec02"},
+    {file = "spglib-2.4.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:5564ac416e21ad7ef9cd3326912e4d2b1a22438ed60efd08e83cdebbd876e55c"},
+    {file = "spglib-2.4.0-cp39-cp39-manylinux_2_17_aarch64.whl", hash = "sha256:8ef0e83e9a30a456939783a01e6fcee8c4465371551ee225613d42ec292652d2"},
+    {file = "spglib-2.4.0-cp39-cp39-manylinux_2_17_x86_64.whl", hash = "sha256:27648486e280ff3e69596725e4cbfe4920942c73eae193e1b9e6637661cbbada"},
+    {file = "spglib-2.4.0-cp39-cp39-win_amd64.whl", hash = "sha256:50783e71dfde8a48ceec40164feeaad932df14759ab17a3a8a02b4847cd3ca9e"},
+    {file = "spglib-2.4.0.tar.gz", hash = "sha256:6e63f9ee61b70f153a22d3b550b183da531f890475917fce203bad4597aac243"},
+]
+
+[[package]]
+name = "sympy"
+version = "1.12.1"
+requires_python = ">=3.8"
+summary = "Computer algebra system (CAS) in Python"
+groups = ["default"]
+dependencies = [
+    "mpmath<1.4.0,>=1.1.0",
+]
+files = [
+    {file = "sympy-1.12.1-py3-none-any.whl", hash = "sha256:9b2cbc7f1a640289430e13d2a56f02f867a1da0190f2f99d8968c2f74da0e515"},
+    {file = "sympy-1.12.1.tar.gz", hash = "sha256:2877b03f998cd8c08f07cd0de5b767119cd3ef40d09f41c30d722f6686b0fb88"},
+]
+
+[[package]]
+name = "tabulate"
+version = "0.9.0"
+requires_python = ">=3.7"
+summary = "Pretty-print tabular data"
+groups = ["default"]
+files = [
+    {file = "tabulate-0.9.0-py3-none-any.whl", hash = "sha256:024ca478df22e9340661486f85298cff5f6dcdba14f3813e8830015b9ed1948f"},
+    {file = "tabulate-0.9.0.tar.gz", hash = "sha256:0095b12bf5966de529c0feb1fa08671671b3368eec77d7ef7ab114be2c068b3c"},
+]
+
+[[package]]
+name = "tenacity"
+version = "8.4.1"
+requires_python = ">=3.8"
+summary = "Retry code until it succeeds"
+groups = ["default"]
+files = [
+    {file = "tenacity-8.4.1-py3-none-any.whl", hash = "sha256:28522e692eda3e1b8f5e99c51464efcc0b9fc86933da92415168bc1c4e2308fa"},
+    {file = "tenacity-8.4.1.tar.gz", hash = "sha256:54b1412b878ddf7e1f1577cd49527bad8cdef32421bd599beac0c6c3f10582fd"},
+]
+
+[[package]]
+name = "tomli"
+version = "2.0.1"
+requires_python = ">=3.7"
+summary = "A lil' TOML parser"
+groups = ["test"]
+marker = "python_version < \"3.11\""
+files = [
+    {file = "tomli-2.0.1-py3-none-any.whl", hash = "sha256:939de3e7a6161af0c887ef91b7d41a53e7c5a1ca976325f429cb46ea9bc30ecc"},
+    {file = "tomli-2.0.1.tar.gz", hash = "sha256:de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f"},
+]
+
+[[package]]
+name = "tqdm"
+version = "4.66.4"
+requires_python = ">=3.7"
+summary = "Fast, Extensible Progress Meter"
+groups = ["default"]
+dependencies = [
+    "colorama; platform_system == \"Windows\"",
+]
+files = [
+    {file = "tqdm-4.66.4-py3-none-any.whl", hash = "sha256:b75ca56b413b030bc3f00af51fd2c1a1a5eac6a0c1cca83cbb37a5c52abce644"},
+    {file = "tqdm-4.66.4.tar.gz", hash = "sha256:e4d936c9de8727928f3be6079590e97d9abfe8d39a590be678eb5919ffc186bb"},
+]
+
+[[package]]
+name = "typing-extensions"
+version = "4.12.2"
+requires_python = ">=3.8"
+summary = "Backported and Experimental Type Hints for Python 3.8+"
+groups = ["test"]
+files = [
+    {file = "typing_extensions-4.12.2-py3-none-any.whl", hash = "sha256:04e5ca0351e0f3f85c6853954072df659d0d13fac324d0072316b67d7794700d"},
+    {file = "typing_extensions-4.12.2.tar.gz", hash = "sha256:1a7ead55c7e559dd4dee8856e3a88b41225abfe1ce8df57b7c13915fe121ffb8"},
+]
+
+[[package]]
+name = "tzdata"
+version = "2024.1"
+requires_python = ">=2"
+summary = "Provider of IANA time zone data"
+groups = ["default"]
+files = [
+    {file = "tzdata-2024.1-py2.py3-none-any.whl", hash = "sha256:9068bc196136463f5245e51efda838afa15aaeca9903f49050dfa2679db4d252"},
+    {file = "tzdata-2024.1.tar.gz", hash = "sha256:2674120f8d891909751c38abcdfd386ac0a5a1127954fbc332af6b5ceae07efd"},
+]
+
+[[package]]
+name = "uncertainties"
+version = "3.2.1"
+requires_python = ">=3.8"
+summary = "calculations with values with uncertainties, error propagation"
+groups = ["default"]
+files = [
+    {file = "uncertainties-3.2.1-py3-none-any.whl", hash = "sha256:80dea7f0c2fe37c9de6893b2352311b5f332be60060cbd6387f88050f7ec345d"},
+    {file = "uncertainties-3.2.1.tar.gz", hash = "sha256:b05417b58bdef236c20e711fb2fee18e4db7348a92edcec01318b32aab34925e"},
+]
+
+[[package]]
+name = "urllib3"
+version = "2.2.2"
+requires_python = ">=3.8"
+summary = "HTTP library with thread-safe connection pooling, file post, and more."
+groups = ["default"]
+files = [
+    {file = "urllib3-2.2.2-py3-none-any.whl", hash = "sha256:a448b2f64d686155468037e1ace9f2d2199776e17f0a46610480d311f73e3472"},
+    {file = "urllib3-2.2.2.tar.gz", hash = "sha256:dd505485549a7a552833da5e6063639d0d177c04f23bc3864e41e5dc5f612168"},
+]
+
+[[package]]
+name = "virtualenv"
+version = "20.26.2"
+requires_python = ">=3.7"
+summary = "Virtual Python Environment builder"
+groups = ["test"]
+dependencies = [
+    "distlib<1,>=0.3.7",
+    "filelock<4,>=3.12.2",
+    "platformdirs<5,>=3.9.1",
+]
+files = [
+    {file = "virtualenv-20.26.2-py3-none-any.whl", hash = "sha256:a624db5e94f01ad993d476b9ee5346fdf7b9de43ccaee0e0197012dc838a0e9b"},
+    {file = "virtualenv-20.26.2.tar.gz", hash = "sha256:82bf0f4eebbb78d36ddaee0283d43fe5736b53880b8a8cdcd37390a07ac3741c"},
+]
+
+[[package]]
+name = "zipp"
+version = "3.19.2"
+requires_python = ">=3.8"
+summary = "Backport of pathlib-compatible object wrapper for zip files"
+groups = ["default"]
+marker = "python_version < \"3.10\""
+files = [
+    {file = "zipp-3.19.2-py3-none-any.whl", hash = "sha256:f091755f667055f2d02b32c53771a7a6c8b47e1fdbc4b72a8b9072b3eef8015c"},
+    {file = "zipp-3.19.2.tar.gz", hash = "sha256:bf1dcf6450f873a13e952a29504887c89e6de7506209e5b1bcc3460135d4de19"},
+]
diff --git a/pyproject.toml b/pyproject.toml
index 0cc1e59cf37..6a4936952c8 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -161,6 +161,21 @@ include = ["pymatgen.*"]
 "pymatgen.io.lammps" = ["CoeffsDataType.yaml", "templates/*.template"]
 "pymatgen.symmetry" = ["*.yaml", "*.json", "*.sqlite"]
 
+
+
+
+
+[tool.pdm.dev-dependencies]
+lint = [
+    "mypy>=1.10.0",
+    "ruff>=0.4.9",
+    "pre-commit>=3.7.1",
+]
+test = [
+    "pytest>=8.2.2",
+    "pytest-cov>=5.0.0",
+    "pytest-split>=0.9.0",
+]
 [project.scripts]
 pmg = "pymatgen.cli.pmg:main"
 feff_plot_cross_section = "pymatgen.cli.feff_plot_cross_section:main"

From 59f357dc7048e7b0d720c1d1d204ea914c9873a8 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 08:02:52 -0700
Subject: [PATCH 35/95] Updated pdm.lock

---
 .gitignore     |   1 +
 pdm.lock       | 187 +------------------------------------------------
 pyproject.toml |   4 --
 3 files changed, 3 insertions(+), 189 deletions(-)

diff --git a/.gitignore b/.gitignore
index 21e0621b8fb..2ac37aea6df 100644
--- a/.gitignore
+++ b/.gitignore
@@ -40,3 +40,4 @@ venv/
 ENV/
 env.bak/
 venv.bak/
+.pdm-python
diff --git a/pdm.lock b/pdm.lock
index 05be24ec608..67992d17e4c 100644
--- a/pdm.lock
+++ b/pdm.lock
@@ -5,7 +5,7 @@
 groups = ["default", "test"]
 strategy = ["cross_platform", "inherit_metadata"]
 lock_version = "4.4.1"
-content_hash = "sha256:2177bd2d7ed222eed37f88bcf669fcf82be6bd35d3cf2c5f9e11dfc4e4ce776f"
+content_hash = "sha256:5c459bad2140359cc50e14a830374e93763f3e1aaac83f843db335a613c7195d"
 
 [[package]]
 name = "certifi"
@@ -18,17 +18,6 @@ files = [
     {file = "certifi-2024.6.2.tar.gz", hash = "sha256:3cd43f1c6fa7dedc5899d69d3ad0398fd018ad1a17fba83ddaf78aa46c747516"},
 ]
 
-[[package]]
-name = "cfgv"
-version = "3.4.0"
-requires_python = ">=3.8"
-summary = "Validate configuration and produce human readable error messages."
-groups = ["test"]
-files = [
-    {file = "cfgv-3.4.0-py2.py3-none-any.whl", hash = "sha256:b7265b1f29fd3316bfcd2b330d63d024f2bfd8bcb8b0272f8e19a504856c48f9"},
-    {file = "cfgv-3.4.0.tar.gz", hash = "sha256:e52591d4c5f5dead8e0f673fb16db7949d2cfb3f7da4582893288f0ded8fe560"},
-]
-
 [[package]]
 name = "charset-normalizer"
 version = "3.3.2"
@@ -286,16 +275,6 @@ files = [
     {file = "cycler-0.12.1.tar.gz", hash = "sha256:88bb128f02ba341da8ef447245a9e138fae777f6a23943da4540077d3601eb1c"},
 ]
 
-[[package]]
-name = "distlib"
-version = "0.3.8"
-summary = "Distribution utilities"
-groups = ["test"]
-files = [
-    {file = "distlib-0.3.8-py2.py3-none-any.whl", hash = "sha256:034db59a0b96f8ca18035f36290806a9a6e6bd9d1ff91e45a7f172eb17e51784"},
-    {file = "distlib-0.3.8.tar.gz", hash = "sha256:1530ea13e350031b6312d8580ddb6b27a104275a31106523b8f123787f494f64"},
-]
-
 [[package]]
 name = "exceptiongroup"
 version = "1.2.1"
@@ -308,17 +287,6 @@ files = [
     {file = "exceptiongroup-1.2.1.tar.gz", hash = "sha256:a4785e48b045528f5bfe627b6ad554ff32def154f42372786903b7abcfe1aa16"},
 ]
 
-[[package]]
-name = "filelock"
-version = "3.15.3"
-requires_python = ">=3.8"
-summary = "A platform independent file lock."
-groups = ["test"]
-files = [
-    {file = "filelock-3.15.3-py3-none-any.whl", hash = "sha256:0151273e5b5d6cf753a61ec83b3a9b7d8821c39ae9af9d7ecf2f9e2f17404103"},
-    {file = "filelock-3.15.3.tar.gz", hash = "sha256:e1199bf5194a2277273dacd50269f0d87d0682088a3c561c15674ea9005d8635"},
-]
-
 [[package]]
 name = "fonttools"
 version = "4.53.0"
@@ -362,17 +330,6 @@ files = [
     {file = "fonttools-4.53.0.tar.gz", hash = "sha256:c93ed66d32de1559b6fc348838c7572d5c0ac1e4a258e76763a5caddd8944002"},
 ]
 
-[[package]]
-name = "identify"
-version = "2.5.36"
-requires_python = ">=3.8"
-summary = "File identification library for Python"
-groups = ["test"]
-files = [
-    {file = "identify-2.5.36-py2.py3-none-any.whl", hash = "sha256:37d93f380f4de590500d9dba7db359d0d3da95ffe7f9de1753faa159e71e7dfa"},
-    {file = "identify-2.5.36.tar.gz", hash = "sha256:e5e00f54165f9047fbebeb4a560f9acfb8af4c88232be60a488e9b68d122745d"},
-]
-
 [[package]]
 name = "idna"
 version = "3.7"
@@ -588,53 +545,6 @@ files = [
     {file = "mpmath-1.3.0.tar.gz", hash = "sha256:7a28eb2a9774d00c7bc92411c19a89209d5da7c4c9a9e227be8330a23a25b91f"},
 ]
 
-[[package]]
-name = "mypy"
-version = "1.10.0"
-requires_python = ">=3.8"
-summary = "Optional static typing for Python"
-groups = ["test"]
-dependencies = [
-    "mypy-extensions>=1.0.0",
-    "tomli>=1.1.0; python_version < \"3.11\"",
-    "typing-extensions>=4.1.0",
-]
-files = [
-    {file = "mypy-1.10.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:da1cbf08fb3b851ab3b9523a884c232774008267b1f83371ace57f412fe308c2"},
-    {file = "mypy-1.10.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:12b6bfc1b1a66095ab413160a6e520e1dc076a28f3e22f7fb25ba3b000b4ef99"},
-    {file = "mypy-1.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9e36fb078cce9904c7989b9693e41cb9711e0600139ce3970c6ef814b6ebc2b2"},
-    {file = "mypy-1.10.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:2b0695d605ddcd3eb2f736cd8b4e388288c21e7de85001e9f85df9187f2b50f9"},
-    {file = "mypy-1.10.0-cp310-cp310-win_amd64.whl", hash = "sha256:cd777b780312ddb135bceb9bc8722a73ec95e042f911cc279e2ec3c667076051"},
-    {file = "mypy-1.10.0-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:3be66771aa5c97602f382230165b856c231d1277c511c9a8dd058be4784472e1"},
-    {file = "mypy-1.10.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:8b2cbaca148d0754a54d44121b5825ae71868c7592a53b7292eeb0f3fdae95ee"},
-    {file = "mypy-1.10.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:1ec404a7cbe9fc0e92cb0e67f55ce0c025014e26d33e54d9e506a0f2d07fe5de"},
-    {file = "mypy-1.10.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:e22e1527dc3d4aa94311d246b59e47f6455b8729f4968765ac1eacf9a4760bc7"},
-    {file = "mypy-1.10.0-cp311-cp311-win_amd64.whl", hash = "sha256:a87dbfa85971e8d59c9cc1fcf534efe664d8949e4c0b6b44e8ca548e746a8d53"},
-    {file = "mypy-1.10.0-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:a781f6ad4bab20eef8b65174a57e5203f4be627b46291f4589879bf4e257b97b"},
-    {file = "mypy-1.10.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:b808e12113505b97d9023b0b5e0c0705a90571c6feefc6f215c1df9381256e30"},
-    {file = "mypy-1.10.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:8f55583b12156c399dce2df7d16f8a5095291354f1e839c252ec6c0611e86e2e"},
-    {file = "mypy-1.10.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:4cf18f9d0efa1b16478c4c129eabec36148032575391095f73cae2e722fcf9d5"},
-    {file = "mypy-1.10.0-cp312-cp312-win_amd64.whl", hash = "sha256:bc6ac273b23c6b82da3bb25f4136c4fd42665f17f2cd850771cb600bdd2ebeda"},
-    {file = "mypy-1.10.0-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:fa7ef5244615a2523b56c034becde4e9e3f9b034854c93639adb667ec9ec2976"},
-    {file = "mypy-1.10.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:3236a4c8f535a0631f85f5fcdffba71c7feeef76a6002fcba7c1a8e57c8be1ec"},
-    {file = "mypy-1.10.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:4a2b5cdbb5dd35aa08ea9114436e0d79aceb2f38e32c21684dcf8e24e1e92821"},
-    {file = "mypy-1.10.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:92f93b21c0fe73dc00abf91022234c79d793318b8a96faac147cd579c1671746"},
-    {file = "mypy-1.10.0-cp39-cp39-win_amd64.whl", hash = "sha256:28d0e038361b45f099cc086d9dd99c15ff14d0188f44ac883010e172ce86c38a"},
-    {file = "mypy-1.10.0-py3-none-any.whl", hash = "sha256:f8c083976eb530019175aabadb60921e73b4f45736760826aa1689dda8208aee"},
-    {file = "mypy-1.10.0.tar.gz", hash = "sha256:3d087fcbec056c4ee34974da493a826ce316947485cef3901f511848e687c131"},
-]
-
-[[package]]
-name = "mypy-extensions"
-version = "1.0.0"
-requires_python = ">=3.5"
-summary = "Type system extensions for programs checked with the mypy type checker."
-groups = ["test"]
-files = [
-    {file = "mypy_extensions-1.0.0-py3-none-any.whl", hash = "sha256:4392f6c0eb8a5668a69e23d168ffa70f0be9ccfd32b5cc2d26a34ae5b844552d"},
-    {file = "mypy_extensions-1.0.0.tar.gz", hash = "sha256:75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782"},
-]
-
 [[package]]
 name = "networkx"
 version = "3.2.1"
@@ -646,17 +556,6 @@ files = [
     {file = "networkx-3.2.1.tar.gz", hash = "sha256:9f1bb5cf3409bf324e0a722c20bdb4c20ee39bf1c30ce8ae499c8502b0b5e0c6"},
 ]
 
-[[package]]
-name = "nodeenv"
-version = "1.9.1"
-requires_python = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7"
-summary = "Node.js virtual environment builder"
-groups = ["test"]
-files = [
-    {file = "nodeenv-1.9.1-py2.py3-none-any.whl", hash = "sha256:ba11c9782d29c27c70ffbdda2d7415098754709be8a7056d79a737cd901155c9"},
-    {file = "nodeenv-1.9.1.tar.gz", hash = "sha256:6ec12890a2dab7946721edbfbcd91f3319c6ccc9aec47be7c7e6b7011ee6645f"},
-]
-
 [[package]]
 name = "numpy"
 version = "2.0.0"
@@ -847,17 +746,6 @@ files = [
     {file = "pillow-10.3.0.tar.gz", hash = "sha256:9d2455fbf44c914840c793e89aa82d0e1763a14253a000743719ae5946814b2d"},
 ]
 
-[[package]]
-name = "platformdirs"
-version = "4.2.2"
-requires_python = ">=3.8"
-summary = "A small Python package for determining appropriate platform-specific dirs, e.g. a `user data dir`."
-groups = ["test"]
-files = [
-    {file = "platformdirs-4.2.2-py3-none-any.whl", hash = "sha256:2d7a1657e36a80ea911db832a8a6ece5ee53d8de21edd5cc5879af6530b1bfee"},
-    {file = "platformdirs-4.2.2.tar.gz", hash = "sha256:38b7b51f512eed9e84a22788b4bce1de17c0adb134d6becb09836e37d8654cd3"},
-]
-
 [[package]]
 name = "plotly"
 version = "5.22.0"
@@ -884,24 +772,6 @@ files = [
     {file = "pluggy-1.5.0.tar.gz", hash = "sha256:2cffa88e94fdc978c4c574f15f9e59b7f4201d439195c3715ca9e2486f1d0cf1"},
 ]
 
-[[package]]
-name = "pre-commit"
-version = "3.7.1"
-requires_python = ">=3.9"
-summary = "A framework for managing and maintaining multi-language pre-commit hooks."
-groups = ["test"]
-dependencies = [
-    "cfgv>=2.0.0",
-    "identify>=1.0.0",
-    "nodeenv>=0.11.1",
-    "pyyaml>=5.1",
-    "virtualenv>=20.10.0",
-]
-files = [
-    {file = "pre_commit-3.7.1-py2.py3-none-any.whl", hash = "sha256:fae36fd1d7ad7d6a5a1c0b0d5adb2ed1a3bda5a21bf6c3e5372073d7a11cd4c5"},
-    {file = "pre_commit-3.7.1.tar.gz", hash = "sha256:8ca3ad567bc78a4972a3f1a477e94a79d4597e8140a6e0b651c5e33899c3654a"},
-]
-
 [[package]]
 name = "pybtex"
 version = "0.24.0"
@@ -1006,7 +876,7 @@ name = "pyyaml"
 version = "6.0.1"
 requires_python = ">=3.6"
 summary = "YAML parser and emitter for Python"
-groups = ["default", "test"]
+groups = ["default"]
 files = [
     {file = "PyYAML-6.0.1-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:d858aa552c999bc8a8d57426ed01e40bef403cd8ccdd0fc5f6f04a00414cac2a"},
     {file = "PyYAML-6.0.1-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:fd66fc5d0da6d9815ba2cebeb4205f95818ff4b79c3ebe268e75d961704af52f"},
@@ -1116,32 +986,6 @@ files = [
     {file = "ruamel.yaml.clib-0.2.8.tar.gz", hash = "sha256:beb2e0404003de9a4cab9753a8805a8fe9320ee6673136ed7f04255fe60bb512"},
 ]
 
-[[package]]
-name = "ruff"
-version = "0.4.9"
-requires_python = ">=3.7"
-summary = "An extremely fast Python linter and code formatter, written in Rust."
-groups = ["test"]
-files = [
-    {file = "ruff-0.4.9-py3-none-macosx_10_12_x86_64.whl", hash = "sha256:b262ed08d036ebe162123170b35703aaf9daffecb698cd367a8d585157732991"},
-    {file = "ruff-0.4.9-py3-none-macosx_11_0_arm64.whl", hash = "sha256:98ec2775fd2d856dc405635e5ee4ff177920f2141b8e2d9eb5bd6efd50e80317"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:4555056049d46d8a381f746680db1c46e67ac3b00d714606304077682832998e"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_armv7l.manylinux2014_armv7l.whl", hash = "sha256:e91175fbe48f8a2174c9aad70438fe9cb0a5732c4159b2a10a3565fea2d94cde"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:0e8e7b95673f22e0efd3571fb5b0cf71a5eaaa3cc8a776584f3b2cc878e46bff"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_ppc64.manylinux2014_ppc64.whl", hash = "sha256:2d45ddc6d82e1190ea737341326ecbc9a61447ba331b0a8962869fcada758505"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:78de3fdb95c4af084087628132336772b1c5044f6e710739d440fc0bccf4d321"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:06b60f91bfa5514bb689b500a25ba48e897d18fea14dce14b48a0c40d1635893"},
-    {file = "ruff-0.4.9-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:88bffe9c6a454bf8529f9ab9091c99490578a593cc9f9822b7fc065ee0712a06"},
-    {file = "ruff-0.4.9-py3-none-musllinux_1_2_aarch64.whl", hash = "sha256:673bddb893f21ab47a8334c8e0ea7fd6598ecc8e698da75bcd12a7b9d0a3206e"},
-    {file = "ruff-0.4.9-py3-none-musllinux_1_2_armv7l.whl", hash = "sha256:8c1aff58c31948cc66d0b22951aa19edb5af0a3af40c936340cd32a8b1ab7438"},
-    {file = "ruff-0.4.9-py3-none-musllinux_1_2_i686.whl", hash = "sha256:784d3ec9bd6493c3b720a0b76f741e6c2d7d44f6b2be87f5eef1ae8cc1d54c84"},
-    {file = "ruff-0.4.9-py3-none-musllinux_1_2_x86_64.whl", hash = "sha256:732dd550bfa5d85af8c3c6cbc47ba5b67c6aed8a89e2f011b908fc88f87649db"},
-    {file = "ruff-0.4.9-py3-none-win32.whl", hash = "sha256:8064590fd1a50dcf4909c268b0e7c2498253273309ad3d97e4a752bb9df4f521"},
-    {file = "ruff-0.4.9-py3-none-win_amd64.whl", hash = "sha256:e0a22c4157e53d006530c902107c7f550b9233e9706313ab57b892d7197d8e52"},
-    {file = "ruff-0.4.9-py3-none-win_arm64.whl", hash = "sha256:5d5460f789ccf4efd43f265a58538a2c24dbce15dbf560676e430375f20a8198"},
-    {file = "ruff-0.4.9.tar.gz", hash = "sha256:f1cb0828ac9533ba0135d148d214e284711ede33640465e706772645483427e3"},
-]
-
 [[package]]
 name = "scipy"
 version = "1.13.1"
@@ -1287,17 +1131,6 @@ files = [
     {file = "tqdm-4.66.4.tar.gz", hash = "sha256:e4d936c9de8727928f3be6079590e97d9abfe8d39a590be678eb5919ffc186bb"},
 ]
 
-[[package]]
-name = "typing-extensions"
-version = "4.12.2"
-requires_python = ">=3.8"
-summary = "Backported and Experimental Type Hints for Python 3.8+"
-groups = ["test"]
-files = [
-    {file = "typing_extensions-4.12.2-py3-none-any.whl", hash = "sha256:04e5ca0351e0f3f85c6853954072df659d0d13fac324d0072316b67d7794700d"},
-    {file = "typing_extensions-4.12.2.tar.gz", hash = "sha256:1a7ead55c7e559dd4dee8856e3a88b41225abfe1ce8df57b7c13915fe121ffb8"},
-]
-
 [[package]]
 name = "tzdata"
 version = "2024.1"
@@ -1331,22 +1164,6 @@ files = [
     {file = "urllib3-2.2.2.tar.gz", hash = "sha256:dd505485549a7a552833da5e6063639d0d177c04f23bc3864e41e5dc5f612168"},
 ]
 
-[[package]]
-name = "virtualenv"
-version = "20.26.2"
-requires_python = ">=3.7"
-summary = "Virtual Python Environment builder"
-groups = ["test"]
-dependencies = [
-    "distlib<1,>=0.3.7",
-    "filelock<4,>=3.12.2",
-    "platformdirs<5,>=3.9.1",
-]
-files = [
-    {file = "virtualenv-20.26.2-py3-none-any.whl", hash = "sha256:a624db5e94f01ad993d476b9ee5346fdf7b9de43ccaee0e0197012dc838a0e9b"},
-    {file = "virtualenv-20.26.2.tar.gz", hash = "sha256:82bf0f4eebbb78d36ddaee0283d43fe5736b53880b8a8cdcd37390a07ac3741c"},
-]
-
 [[package]]
 name = "zipp"
 version = "3.19.2"
diff --git a/pyproject.toml b/pyproject.toml
index 6a4936952c8..b0665d8c3e0 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -161,10 +161,6 @@ include = ["pymatgen.*"]
 "pymatgen.io.lammps" = ["CoeffsDataType.yaml", "templates/*.template"]
 "pymatgen.symmetry" = ["*.yaml", "*.json", "*.sqlite"]
 
-
-
-
-
 [tool.pdm.dev-dependencies]
 lint = [
     "mypy>=1.10.0",

From 7a8feda0ff4af3a18d934dbb71546231b3415be4 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 14:07:24 -0700
Subject: [PATCH 36/95] Remove defunct req.txt files.

---
 requirements-optional.txt | 15 ---------------
 requirements.txt          | 18 ------------------
 2 files changed, 33 deletions(-)
 delete mode 100644 requirements-optional.txt
 delete mode 100644 requirements.txt

diff --git a/requirements-optional.txt b/requirements-optional.txt
deleted file mode 100644
index 96ecc8da1af..00000000000
--- a/requirements-optional.txt
+++ /dev/null
@@ -1,15 +0,0 @@
-ase>=3.23.0
-beautifulsoup4==4.12.2
-BoltzTraP2>=22.3.2
-chemview>=0.6
-f90nml>=1.4.3
-fdint>=2.0.2
-galore>=0.7.0
-h5py==3.11.0
-# hiphive>=0.6
-icet>=2.2
-jarvis-tools>=2022.9.16
-matgl==1.1.2
-netCDF4>=1.5.8
-phonopy==2.23.1
-seekpath>=2.0.1
diff --git a/requirements.txt b/requirements.txt
deleted file mode 100644
index ef6df118680..00000000000
--- a/requirements.txt
+++ /dev/null
@@ -1,18 +0,0 @@
-numpy==1.26.4
-sympy==1.12
-requests==2.32.3
-monty==2024.5.24
-ruamel.yaml==0.18.6
-scipy==1.13.1
-tabulate==0.9.0
-matplotlib==3.9.0
-palettable==3.3.3
-spglib==2.1.0
-pandas==2.1.1
-networkx==3.3
-plotly==5.17.0
-uncertainties==3.1.7
-Cython==3.0.10
-pybtex==0.24.0
-tqdm==4.66.4
-joblib==1.3.2

From 61a65e540d610b26f8d234949f048f643b70a53d Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 14:12:37 -0700
Subject: [PATCH 37/95] Remvoe dev from project.dependencies.

---
 pyproject.toml | 8 --------
 1 file changed, 8 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index b0665d8c3e0..ff1dd48ffd1 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -93,14 +93,6 @@ vis = ["vtk>=6.0.0"]
 abinit = ["netcdf4>=1.6.5"]
 mlp = ["matgl>=1.1.1", "chgnet>=0.3.8"]
 electronic_structure = ["fdint>=2.0.2"]
-dev = [
-    "mypy>=1.10.0",
-    "pre-commit>=3",
-    "pytest-cov>=4",
-    "pytest-split>=0.8",
-    "pytest>8",
-    "ruff>=0.4.8",
-]
 ci = [
     "pytest>=8",
     "pytest-cov>=4",

From 15926b0ada13f58145f5d8928aede06ff4066807 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 14:31:32 -0700
Subject: [PATCH 38/95] Minor reorganization of pyproject.toml.

---
 pyproject.toml | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index ff1dd48ffd1..0fbc3fe9d70 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -125,6 +125,12 @@ optional = [
 ]
 numba = ["numba>=0.55"]
 
+[project.scripts]
+pmg = "pymatgen.cli.pmg:main"
+feff_plot_cross_section = "pymatgen.cli.feff_plot_cross_section:main"
+feff_plot_dos = "pymatgen.cli.feff_plot_dos:main"
+get_environment = "pymatgen.cli.get_environment:main"
+
 [tool.setuptools.packages.find]
 where = ["."]
 include = ["pymatgen.*"]
@@ -164,11 +170,6 @@ test = [
     "pytest-cov>=5.0.0",
     "pytest-split>=0.9.0",
 ]
-[project.scripts]
-pmg = "pymatgen.cli.pmg:main"
-feff_plot_cross_section = "pymatgen.cli.feff_plot_cross_section:main"
-feff_plot_dos = "pymatgen.cli.feff_plot_dos:main"
-get_environment = "pymatgen.cli.get_environment:main"
 
 [tool.versioningit.vcs]
 method = "git"

From 24f7ae09125b115fdf13cb643ba5c3023c08e0d7 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 20 Jun 2024 14:45:08 -0700
Subject: [PATCH 39/95] Update pdm.lock.

---
 pdm.lock | 191 +++++++++++++++++++++++++++++++++++++++++++++++++++++--
 1 file changed, 187 insertions(+), 4 deletions(-)

diff --git a/pdm.lock b/pdm.lock
index 67992d17e4c..56fc38e8adb 100644
--- a/pdm.lock
+++ b/pdm.lock
@@ -2,10 +2,10 @@
 # It is not intended for manual editing.
 
 [metadata]
-groups = ["default", "test"]
+groups = ["default", "lint", "test"]
 strategy = ["cross_platform", "inherit_metadata"]
 lock_version = "4.4.1"
-content_hash = "sha256:5c459bad2140359cc50e14a830374e93763f3e1aaac83f843db335a613c7195d"
+content_hash = "sha256:a104ee3d7de5e6dc9fc1dce3e03b5240ef3c5fd76ce700cd67a3ea51614b429a"
 
 [[package]]
 name = "certifi"
@@ -18,6 +18,17 @@ files = [
     {file = "certifi-2024.6.2.tar.gz", hash = "sha256:3cd43f1c6fa7dedc5899d69d3ad0398fd018ad1a17fba83ddaf78aa46c747516"},
 ]
 
+[[package]]
+name = "cfgv"
+version = "3.4.0"
+requires_python = ">=3.8"
+summary = "Validate configuration and produce human readable error messages."
+groups = ["lint"]
+files = [
+    {file = "cfgv-3.4.0-py2.py3-none-any.whl", hash = "sha256:b7265b1f29fd3316bfcd2b330d63d024f2bfd8bcb8b0272f8e19a504856c48f9"},
+    {file = "cfgv-3.4.0.tar.gz", hash = "sha256:e52591d4c5f5dead8e0f673fb16db7949d2cfb3f7da4582893288f0ded8fe560"},
+]
+
 [[package]]
 name = "charset-normalizer"
 version = "3.3.2"
@@ -275,6 +286,16 @@ files = [
     {file = "cycler-0.12.1.tar.gz", hash = "sha256:88bb128f02ba341da8ef447245a9e138fae777f6a23943da4540077d3601eb1c"},
 ]
 
+[[package]]
+name = "distlib"
+version = "0.3.8"
+summary = "Distribution utilities"
+groups = ["lint"]
+files = [
+    {file = "distlib-0.3.8-py2.py3-none-any.whl", hash = "sha256:034db59a0b96f8ca18035f36290806a9a6e6bd9d1ff91e45a7f172eb17e51784"},
+    {file = "distlib-0.3.8.tar.gz", hash = "sha256:1530ea13e350031b6312d8580ddb6b27a104275a31106523b8f123787f494f64"},
+]
+
 [[package]]
 name = "exceptiongroup"
 version = "1.2.1"
@@ -287,6 +308,17 @@ files = [
     {file = "exceptiongroup-1.2.1.tar.gz", hash = "sha256:a4785e48b045528f5bfe627b6ad554ff32def154f42372786903b7abcfe1aa16"},
 ]
 
+[[package]]
+name = "filelock"
+version = "3.15.3"
+requires_python = ">=3.8"
+summary = "A platform independent file lock."
+groups = ["lint"]
+files = [
+    {file = "filelock-3.15.3-py3-none-any.whl", hash = "sha256:0151273e5b5d6cf753a61ec83b3a9b7d8821c39ae9af9d7ecf2f9e2f17404103"},
+    {file = "filelock-3.15.3.tar.gz", hash = "sha256:e1199bf5194a2277273dacd50269f0d87d0682088a3c561c15674ea9005d8635"},
+]
+
 [[package]]
 name = "fonttools"
 version = "4.53.0"
@@ -330,6 +362,17 @@ files = [
     {file = "fonttools-4.53.0.tar.gz", hash = "sha256:c93ed66d32de1559b6fc348838c7572d5c0ac1e4a258e76763a5caddd8944002"},
 ]
 
+[[package]]
+name = "identify"
+version = "2.5.36"
+requires_python = ">=3.8"
+summary = "File identification library for Python"
+groups = ["lint"]
+files = [
+    {file = "identify-2.5.36-py2.py3-none-any.whl", hash = "sha256:37d93f380f4de590500d9dba7db359d0d3da95ffe7f9de1753faa159e71e7dfa"},
+    {file = "identify-2.5.36.tar.gz", hash = "sha256:e5e00f54165f9047fbebeb4a560f9acfb8af4c88232be60a488e9b68d122745d"},
+]
+
 [[package]]
 name = "idna"
 version = "3.7"
@@ -545,6 +588,53 @@ files = [
     {file = "mpmath-1.3.0.tar.gz", hash = "sha256:7a28eb2a9774d00c7bc92411c19a89209d5da7c4c9a9e227be8330a23a25b91f"},
 ]
 
+[[package]]
+name = "mypy"
+version = "1.10.0"
+requires_python = ">=3.8"
+summary = "Optional static typing for Python"
+groups = ["lint"]
+dependencies = [
+    "mypy-extensions>=1.0.0",
+    "tomli>=1.1.0; python_version < \"3.11\"",
+    "typing-extensions>=4.1.0",
+]
+files = [
+    {file = "mypy-1.10.0-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:da1cbf08fb3b851ab3b9523a884c232774008267b1f83371ace57f412fe308c2"},
+    {file = "mypy-1.10.0-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:12b6bfc1b1a66095ab413160a6e520e1dc076a28f3e22f7fb25ba3b000b4ef99"},
+    {file = "mypy-1.10.0-cp310-cp310-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:9e36fb078cce9904c7989b9693e41cb9711e0600139ce3970c6ef814b6ebc2b2"},
+    {file = "mypy-1.10.0-cp310-cp310-musllinux_1_1_x86_64.whl", hash = "sha256:2b0695d605ddcd3eb2f736cd8b4e388288c21e7de85001e9f85df9187f2b50f9"},
+    {file = "mypy-1.10.0-cp310-cp310-win_amd64.whl", hash = "sha256:cd777b780312ddb135bceb9bc8722a73ec95e042f911cc279e2ec3c667076051"},
+    {file = "mypy-1.10.0-cp311-cp311-macosx_10_9_x86_64.whl", hash = "sha256:3be66771aa5c97602f382230165b856c231d1277c511c9a8dd058be4784472e1"},
+    {file = "mypy-1.10.0-cp311-cp311-macosx_11_0_arm64.whl", hash = "sha256:8b2cbaca148d0754a54d44121b5825ae71868c7592a53b7292eeb0f3fdae95ee"},
+    {file = "mypy-1.10.0-cp311-cp311-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:1ec404a7cbe9fc0e92cb0e67f55ce0c025014e26d33e54d9e506a0f2d07fe5de"},
+    {file = "mypy-1.10.0-cp311-cp311-musllinux_1_1_x86_64.whl", hash = "sha256:e22e1527dc3d4aa94311d246b59e47f6455b8729f4968765ac1eacf9a4760bc7"},
+    {file = "mypy-1.10.0-cp311-cp311-win_amd64.whl", hash = "sha256:a87dbfa85971e8d59c9cc1fcf534efe664d8949e4c0b6b44e8ca548e746a8d53"},
+    {file = "mypy-1.10.0-cp312-cp312-macosx_10_9_x86_64.whl", hash = "sha256:a781f6ad4bab20eef8b65174a57e5203f4be627b46291f4589879bf4e257b97b"},
+    {file = "mypy-1.10.0-cp312-cp312-macosx_11_0_arm64.whl", hash = "sha256:b808e12113505b97d9023b0b5e0c0705a90571c6feefc6f215c1df9381256e30"},
+    {file = "mypy-1.10.0-cp312-cp312-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:8f55583b12156c399dce2df7d16f8a5095291354f1e839c252ec6c0611e86e2e"},
+    {file = "mypy-1.10.0-cp312-cp312-musllinux_1_1_x86_64.whl", hash = "sha256:4cf18f9d0efa1b16478c4c129eabec36148032575391095f73cae2e722fcf9d5"},
+    {file = "mypy-1.10.0-cp312-cp312-win_amd64.whl", hash = "sha256:bc6ac273b23c6b82da3bb25f4136c4fd42665f17f2cd850771cb600bdd2ebeda"},
+    {file = "mypy-1.10.0-cp39-cp39-macosx_10_9_x86_64.whl", hash = "sha256:fa7ef5244615a2523b56c034becde4e9e3f9b034854c93639adb667ec9ec2976"},
+    {file = "mypy-1.10.0-cp39-cp39-macosx_11_0_arm64.whl", hash = "sha256:3236a4c8f535a0631f85f5fcdffba71c7feeef76a6002fcba7c1a8e57c8be1ec"},
+    {file = "mypy-1.10.0-cp39-cp39-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:4a2b5cdbb5dd35aa08ea9114436e0d79aceb2f38e32c21684dcf8e24e1e92821"},
+    {file = "mypy-1.10.0-cp39-cp39-musllinux_1_1_x86_64.whl", hash = "sha256:92f93b21c0fe73dc00abf91022234c79d793318b8a96faac147cd579c1671746"},
+    {file = "mypy-1.10.0-cp39-cp39-win_amd64.whl", hash = "sha256:28d0e038361b45f099cc086d9dd99c15ff14d0188f44ac883010e172ce86c38a"},
+    {file = "mypy-1.10.0-py3-none-any.whl", hash = "sha256:f8c083976eb530019175aabadb60921e73b4f45736760826aa1689dda8208aee"},
+    {file = "mypy-1.10.0.tar.gz", hash = "sha256:3d087fcbec056c4ee34974da493a826ce316947485cef3901f511848e687c131"},
+]
+
+[[package]]
+name = "mypy-extensions"
+version = "1.0.0"
+requires_python = ">=3.5"
+summary = "Type system extensions for programs checked with the mypy type checker."
+groups = ["lint"]
+files = [
+    {file = "mypy_extensions-1.0.0-py3-none-any.whl", hash = "sha256:4392f6c0eb8a5668a69e23d168ffa70f0be9ccfd32b5cc2d26a34ae5b844552d"},
+    {file = "mypy_extensions-1.0.0.tar.gz", hash = "sha256:75dbf8955dc00442a438fc4d0666508a9a97b6bd41aa2f0ffe9d2f2725af0782"},
+]
+
 [[package]]
 name = "networkx"
 version = "3.2.1"
@@ -556,6 +646,17 @@ files = [
     {file = "networkx-3.2.1.tar.gz", hash = "sha256:9f1bb5cf3409bf324e0a722c20bdb4c20ee39bf1c30ce8ae499c8502b0b5e0c6"},
 ]
 
+[[package]]
+name = "nodeenv"
+version = "1.9.1"
+requires_python = "!=3.0.*,!=3.1.*,!=3.2.*,!=3.3.*,!=3.4.*,!=3.5.*,!=3.6.*,>=2.7"
+summary = "Node.js virtual environment builder"
+groups = ["lint"]
+files = [
+    {file = "nodeenv-1.9.1-py2.py3-none-any.whl", hash = "sha256:ba11c9782d29c27c70ffbdda2d7415098754709be8a7056d79a737cd901155c9"},
+    {file = "nodeenv-1.9.1.tar.gz", hash = "sha256:6ec12890a2dab7946721edbfbcd91f3319c6ccc9aec47be7c7e6b7011ee6645f"},
+]
+
 [[package]]
 name = "numpy"
 version = "2.0.0"
@@ -746,6 +847,17 @@ files = [
     {file = "pillow-10.3.0.tar.gz", hash = "sha256:9d2455fbf44c914840c793e89aa82d0e1763a14253a000743719ae5946814b2d"},
 ]
 
+[[package]]
+name = "platformdirs"
+version = "4.2.2"
+requires_python = ">=3.8"
+summary = "A small Python package for determining appropriate platform-specific dirs, e.g. a `user data dir`."
+groups = ["lint"]
+files = [
+    {file = "platformdirs-4.2.2-py3-none-any.whl", hash = "sha256:2d7a1657e36a80ea911db832a8a6ece5ee53d8de21edd5cc5879af6530b1bfee"},
+    {file = "platformdirs-4.2.2.tar.gz", hash = "sha256:38b7b51f512eed9e84a22788b4bce1de17c0adb134d6becb09836e37d8654cd3"},
+]
+
 [[package]]
 name = "plotly"
 version = "5.22.0"
@@ -772,6 +884,24 @@ files = [
     {file = "pluggy-1.5.0.tar.gz", hash = "sha256:2cffa88e94fdc978c4c574f15f9e59b7f4201d439195c3715ca9e2486f1d0cf1"},
 ]
 
+[[package]]
+name = "pre-commit"
+version = "3.7.1"
+requires_python = ">=3.9"
+summary = "A framework for managing and maintaining multi-language pre-commit hooks."
+groups = ["lint"]
+dependencies = [
+    "cfgv>=2.0.0",
+    "identify>=1.0.0",
+    "nodeenv>=0.11.1",
+    "pyyaml>=5.1",
+    "virtualenv>=20.10.0",
+]
+files = [
+    {file = "pre_commit-3.7.1-py2.py3-none-any.whl", hash = "sha256:fae36fd1d7ad7d6a5a1c0b0d5adb2ed1a3bda5a21bf6c3e5372073d7a11cd4c5"},
+    {file = "pre_commit-3.7.1.tar.gz", hash = "sha256:8ca3ad567bc78a4972a3f1a477e94a79d4597e8140a6e0b651c5e33899c3654a"},
+]
+
 [[package]]
 name = "pybtex"
 version = "0.24.0"
@@ -876,7 +1006,7 @@ name = "pyyaml"
 version = "6.0.1"
 requires_python = ">=3.6"
 summary = "YAML parser and emitter for Python"
-groups = ["default"]
+groups = ["default", "lint"]
 files = [
     {file = "PyYAML-6.0.1-cp310-cp310-macosx_10_9_x86_64.whl", hash = "sha256:d858aa552c999bc8a8d57426ed01e40bef403cd8ccdd0fc5f6f04a00414cac2a"},
     {file = "PyYAML-6.0.1-cp310-cp310-macosx_11_0_arm64.whl", hash = "sha256:fd66fc5d0da6d9815ba2cebeb4205f95818ff4b79c3ebe268e75d961704af52f"},
@@ -986,6 +1116,32 @@ files = [
     {file = "ruamel.yaml.clib-0.2.8.tar.gz", hash = "sha256:beb2e0404003de9a4cab9753a8805a8fe9320ee6673136ed7f04255fe60bb512"},
 ]
 
+[[package]]
+name = "ruff"
+version = "0.4.10"
+requires_python = ">=3.7"
+summary = "An extremely fast Python linter and code formatter, written in Rust."
+groups = ["lint"]
+files = [
+    {file = "ruff-0.4.10-py3-none-macosx_10_12_x86_64.whl", hash = "sha256:5c2c4d0859305ac5a16310eec40e4e9a9dec5dcdfbe92697acd99624e8638dac"},
+    {file = "ruff-0.4.10-py3-none-macosx_11_0_arm64.whl", hash = "sha256:a79489607d1495685cdd911a323a35871abfb7a95d4f98fc6f85e799227ac46e"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_aarch64.manylinux2014_aarch64.whl", hash = "sha256:b1dd1681dfa90a41b8376a61af05cc4dc5ff32c8f14f5fe20dba9ff5deb80cd6"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_armv7l.manylinux2014_armv7l.whl", hash = "sha256:c75c53bb79d71310dc79fb69eb4902fba804a81f374bc86a9b117a8d077a1784"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_i686.manylinux2014_i686.whl", hash = "sha256:18238c80ee3d9100d3535d8eb15a59c4a0753b45cc55f8bf38f38d6a597b9739"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_ppc64.manylinux2014_ppc64.whl", hash = "sha256:d8f71885bce242da344989cae08e263de29752f094233f932d4f5cfb4ef36a81"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_ppc64le.manylinux2014_ppc64le.whl", hash = "sha256:330421543bd3222cdfec481e8ff3460e8702ed1e58b494cf9d9e4bf90db52b9d"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_s390x.manylinux2014_s390x.whl", hash = "sha256:9e9b6fb3a37b772628415b00c4fc892f97954275394ed611056a4b8a2631365e"},
+    {file = "ruff-0.4.10-py3-none-manylinux_2_17_x86_64.manylinux2014_x86_64.whl", hash = "sha256:0f54c481b39a762d48f64d97351048e842861c6662d63ec599f67d515cb417f6"},
+    {file = "ruff-0.4.10-py3-none-musllinux_1_2_aarch64.whl", hash = "sha256:67fe086b433b965c22de0b4259ddfe6fa541c95bf418499bedb9ad5fb8d1c631"},
+    {file = "ruff-0.4.10-py3-none-musllinux_1_2_armv7l.whl", hash = "sha256:acfaaab59543382085f9eb51f8e87bac26bf96b164839955f244d07125a982ef"},
+    {file = "ruff-0.4.10-py3-none-musllinux_1_2_i686.whl", hash = "sha256:3cea07079962b2941244191569cf3a05541477286f5cafea638cd3aa94b56815"},
+    {file = "ruff-0.4.10-py3-none-musllinux_1_2_x86_64.whl", hash = "sha256:338a64ef0748f8c3a80d7f05785930f7965d71ca260904a9321d13be24b79695"},
+    {file = "ruff-0.4.10-py3-none-win32.whl", hash = "sha256:ffe3cd2f89cb54561c62e5fa20e8f182c0a444934bf430515a4b422f1ab7b7ca"},
+    {file = "ruff-0.4.10-py3-none-win_amd64.whl", hash = "sha256:67f67cef43c55ffc8cc59e8e0b97e9e60b4837c8f21e8ab5ffd5d66e196e25f7"},
+    {file = "ruff-0.4.10-py3-none-win_arm64.whl", hash = "sha256:dd1fcee327c20addac7916ca4e2653fbbf2e8388d8a6477ce5b4e986b68ae6c0"},
+    {file = "ruff-0.4.10.tar.gz", hash = "sha256:3aa4f2bc388a30d346c56524f7cacca85945ba124945fe489952aadb6b5cd804"},
+]
+
 [[package]]
 name = "scipy"
 version = "1.13.1"
@@ -1110,7 +1266,7 @@ name = "tomli"
 version = "2.0.1"
 requires_python = ">=3.7"
 summary = "A lil' TOML parser"
-groups = ["test"]
+groups = ["lint", "test"]
 marker = "python_version < \"3.11\""
 files = [
     {file = "tomli-2.0.1-py3-none-any.whl", hash = "sha256:939de3e7a6161af0c887ef91b7d41a53e7c5a1ca976325f429cb46ea9bc30ecc"},
@@ -1131,6 +1287,17 @@ files = [
     {file = "tqdm-4.66.4.tar.gz", hash = "sha256:e4d936c9de8727928f3be6079590e97d9abfe8d39a590be678eb5919ffc186bb"},
 ]
 
+[[package]]
+name = "typing-extensions"
+version = "4.12.2"
+requires_python = ">=3.8"
+summary = "Backported and Experimental Type Hints for Python 3.8+"
+groups = ["lint"]
+files = [
+    {file = "typing_extensions-4.12.2-py3-none-any.whl", hash = "sha256:04e5ca0351e0f3f85c6853954072df659d0d13fac324d0072316b67d7794700d"},
+    {file = "typing_extensions-4.12.2.tar.gz", hash = "sha256:1a7ead55c7e559dd4dee8856e3a88b41225abfe1ce8df57b7c13915fe121ffb8"},
+]
+
 [[package]]
 name = "tzdata"
 version = "2024.1"
@@ -1164,6 +1331,22 @@ files = [
     {file = "urllib3-2.2.2.tar.gz", hash = "sha256:dd505485549a7a552833da5e6063639d0d177c04f23bc3864e41e5dc5f612168"},
 ]
 
+[[package]]
+name = "virtualenv"
+version = "20.26.2"
+requires_python = ">=3.7"
+summary = "Virtual Python Environment builder"
+groups = ["lint"]
+dependencies = [
+    "distlib<1,>=0.3.7",
+    "filelock<4,>=3.12.2",
+    "platformdirs<5,>=3.9.1",
+]
+files = [
+    {file = "virtualenv-20.26.2-py3-none-any.whl", hash = "sha256:a624db5e94f01ad993d476b9ee5346fdf7b9de43ccaee0e0197012dc838a0e9b"},
+    {file = "virtualenv-20.26.2.tar.gz", hash = "sha256:82bf0f4eebbb78d36ddaee0283d43fe5736b53880b8a8cdcd37390a07ac3741c"},
+]
+
 [[package]]
 name = "zipp"
 version = "3.19.2"

From cb177f4f56700d2bbbc8b3f5ce88a6769eccf55e Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Fri, 21 Jun 2024 23:11:33 +0800
Subject: [PATCH 40/95] Enable more ruff rules including `A`, `DTZ`, `PGH` and
 more (#3871)

* enable ruff rule `PGH`

* revert change in lobster.inputs test

* fix some PathLike-related issues

* more PGH003 fixes

* more PGH003 fixes

* fix unit test

* more fixes for analysis module

* finish all PGH

* add more ruff rules

* fix some `DTZ` datetime errors

* fix `A001`

* fix `TRY004`

* fix more `TRY` errors

* tweak format

* tweak rule selections

* tweak pyproject.toml

* disable NPY rule for this PR

* revert datetime utc replacement for now

* pre-commit auto-fixes

* reapply DTZ005 fixes

* fix DTZ007

* fix PLR0124: compare with itself

* fix unit test

* suppress or fix `A002`

* fix errors that don't show locally

* replace `match.group(x)` with `match[x]`

* correct err code

* more group(x) changes

* relocate no planned ruff families

* reverse rule selection

* enable rule family `D` for `pymatgen/viz`

* restore assert x == x in __eq__ tests and ignore ruff PLR0124 in test files

* cif -> CIF in doc str

* snake_case var names

* revert deletion of test for __eq__

* replace `[0:x]` slicing with `[:x]`

* replace one more [0:x] slicing

* replace multi-line `dict()` with `{}`

* split xcfunc tests

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
---
 .../get_plane_permutations_optimized.py       |   6 +-
 dev_scripts/update_pt_data.py                 |  22 +-
 docs/apidoc/conf.py                           |   4 +-
 pymatgen/alchemy/filters.py                   |   2 +-
 pymatgen/alchemy/materials.py                 |   8 +-
 pymatgen/alchemy/transmuters.py               |  16 +-
 .../connectivity/connected_components.py      |   6 +-
 .../chemenv_strategies.py                     | 126 +++++------
 .../coordination_geometries.py                |   4 +-
 .../coordination_geometry_finder.py           |  12 +-
 .../analysis/chemenv/utils/chemenv_config.py  |   8 +-
 pymatgen/analysis/chemenv/utils/func_utils.py |  38 ++--
 .../analysis/chemenv/utils/scripts_utils.py   |  13 +-
 pymatgen/analysis/chempot_diagram.py          |   6 +-
 pymatgen/analysis/diffraction/neutron.py      |  20 +-
 pymatgen/analysis/diffraction/tem.py          |   6 +-
 pymatgen/analysis/diffraction/xrd.py          |  22 +-
 pymatgen/analysis/disorder.py                 |   8 +-
 pymatgen/analysis/elasticity/elastic.py       |  14 +-
 pymatgen/analysis/eos.py                      |  18 +-
 pymatgen/analysis/functional_groups.py        |   2 +-
 pymatgen/analysis/graphs.py                   |   4 +-
 pymatgen/analysis/interface_reactions.py      |  15 +-
 pymatgen/analysis/local_env.py                |  43 ++--
 pymatgen/analysis/magnetism/analyzer.py       |   4 +-
 pymatgen/analysis/magnetism/jahnteller.py     |   2 +-
 .../analysis/molecule_structure_comparator.py | 196 +++++++++---------
 pymatgen/analysis/nmr.py                      |   2 +-
 pymatgen/analysis/phase_diagram.py            |   2 +-
 pymatgen/analysis/piezo_sensitivity.py        |   2 +-
 pymatgen/analysis/reaction_calculator.py      |   4 +-
 pymatgen/analysis/structure_matcher.py        |   2 +-
 pymatgen/analysis/surface_analysis.py         |   4 +-
 pymatgen/cli/pmg_analyze.py                   |   6 +-
 pymatgen/cli/pmg_config.py                    |  20 +-
 pymatgen/command_line/bader_caller.py         |   8 -
 pymatgen/command_line/critic2_caller.py       |   2 +-
 pymatgen/command_line/enumlib_caller.py       |   8 +-
 pymatgen/command_line/mcsqs_caller.py         |   8 +-
 pymatgen/core/bonds.py                        |   2 +-
 pymatgen/core/composition.py                  |  28 +--
 pymatgen/core/interface.py                    |   2 +-
 pymatgen/core/lattice.py                      |  16 +-
 pymatgen/core/operations.py                   |   4 +-
 pymatgen/core/periodic_table.py               |  26 +--
 pymatgen/core/structure.py                    |   4 +-
 pymatgen/core/tensors.py                      |   4 +-
 pymatgen/electronic_structure/boltztrap.py    |  17 +-
 pymatgen/electronic_structure/cohp.py         |   4 +-
 pymatgen/electronic_structure/dos.py          |  35 ++--
 pymatgen/electronic_structure/plotter.py      |  29 +--
 pymatgen/entries/compatibility.py             |   6 +-
 pymatgen/entries/correction_calculator.py     |   2 +-
 pymatgen/entries/entry_tools.py               |  10 +-
 pymatgen/ext/cod.py                           |   2 +-
 pymatgen/ext/matproj.py                       |   2 +-
 pymatgen/ext/matproj_legacy.py                |   6 +-
 pymatgen/ext/optimade.py                      |   8 +-
 pymatgen/io/abinit/abiobjects.py              | 120 +++++------
 pymatgen/io/abinit/abitimer.py                |   7 +-
 pymatgen/io/abinit/inputs.py                  |   2 +-
 pymatgen/io/abinit/netcdf.py                  |   6 +-
 pymatgen/io/abinit/pseudos.py                 |  68 +++---
 pymatgen/io/adf.py                            |  44 ++--
 pymatgen/io/aims/parsers.py                   |   2 +-
 pymatgen/io/aims/sets/base.py                 |  25 ++-
 pymatgen/io/aims/sets/bs.py                   |   2 +-
 pymatgen/io/babel.py                          |   2 +-
 pymatgen/io/cif.py                            |  28 +--
 pymatgen/io/core.py                           |  49 +++--
 pymatgen/io/cp2k/utils.py                     |   2 +-
 pymatgen/io/cssr.py                           |   4 +-
 pymatgen/io/feff/inputs.py                    |   2 +-
 pymatgen/io/gaussian.py                       |  60 +++---
 pymatgen/io/lammps/data.py                    |  14 +-
 pymatgen/io/lammps/inputs.py                  |   8 +-
 pymatgen/io/lammps/sets.py                    |  14 +-
 pymatgen/io/lammps/utils.py                   |   8 +-
 pymatgen/io/lmto.py                           |   2 +-
 pymatgen/io/lobster/outputs.py                | 126 ++++++-----
 pymatgen/io/nwchem.py                         |  22 +-
 pymatgen/io/openff.py                         |   8 +-
 pymatgen/io/packmol.py                        |  24 ++-
 pymatgen/io/pwscf.py                          |  24 +--
 pymatgen/io/qchem/inputs.py                   |  26 +--
 pymatgen/io/qchem/outputs.py                  |   2 +-
 pymatgen/io/qchem/sets.py                     |  52 ++---
 pymatgen/io/res.py                            |   2 +-
 pymatgen/io/shengbte.py                       |   2 +-
 pymatgen/io/template.py                       |  19 +-
 pymatgen/io/vasp/inputs.py                    |   4 +-
 pymatgen/io/vasp/optics.py                    |   4 +-
 pymatgen/io/vasp/outputs.py                   |  20 +-
 pymatgen/io/vasp/sets.py                      |  30 +--
 pymatgen/io/xr.py                             |   6 +-
 pymatgen/io/xyz.py                            |   4 +-
 pymatgen/io/zeopp.py                          |  14 +-
 pymatgen/phonon/gruneisen.py                  |   2 +-
 pymatgen/phonon/plotter.py                    |   8 +-
 pymatgen/phonon/thermal_displacements.py      |  42 ++--
 pymatgen/symmetry/groups.py                   |   6 +-
 pymatgen/symmetry/kpath.py                    |   6 +-
 .../advanced_transformations.py               |  54 +++--
 .../transformations/site_transformations.py   |   2 +-
 .../standard_transformations.py               |   8 +-
 pymatgen/util/due.py                          |   2 +-
 pymatgen/util/provenance.py                   |   2 +-
 pymatgen/util/string.py                       |  14 +-
 pymatgen/vis/plotters.py                      |   8 +-
 pymatgen/vis/structure_vtk.py                 |  31 +--
 pyproject.toml                                | 100 +++++----
 tasks.py                                      |  22 +-
 tests/analysis/test_interface_reactions.py    |   4 +-
 tests/core/test_composition.py                |   2 +-
 tests/core/test_tensors.py                    |   2 +-
 tests/core/test_xcfunc.py                     |  29 ++-
 tests/io/aims/test_aims_inputs.py             |  10 +-
 tests/io/lobster/test_inputs.py               |   4 +-
 tests/io/test_cif.py                          |   2 +-
 tests/io/vasp/test_sets.py                    |   5 +-
 tests/symmetry/test_analyzer.py               |  77 ++++---
 tests/util/test_provenance.py                 |  14 +-
 122 files changed, 1117 insertions(+), 1097 deletions(-)

diff --git a/dev_scripts/chemenv/get_plane_permutations_optimized.py b/dev_scripts/chemenv/get_plane_permutations_optimized.py
index ef92a27e63e..1244d13e487 100644
--- a/dev_scripts/chemenv/get_plane_permutations_optimized.py
+++ b/dev_scripts/chemenv/get_plane_permutations_optimized.py
@@ -236,7 +236,7 @@ def random_permutations_iterator(initial_permutation, n_permutations):
                 sym_measures = [c["symmetry_measure"] for c in csms]
                 prt1(string="Continuous symmetry measures", printing_volume=printing_volume)
                 prt1(string=sym_measures, printing_volume=printing_volume)
-                csms_with_recorded_permutation = []  # type: ignore
+                csms_with_recorded_permutation: list = []
                 explicit_permutations = []
                 for icsm, csm in enumerate(csms):
                     found = False
@@ -308,7 +308,6 @@ def random_permutations_iterator(initial_permutation, n_permutations):
                 all_planes_point_indices += algo.other_plane_points
 
             # Setup of the permutations to be used for this algorithm
-
             indices = list(range(cg.coordination_number))
             if permutations_setup_type == "all":
                 perms_iterator = itertools.permutations(indices)
@@ -400,7 +399,8 @@ def random_permutations_iterator(initial_permutation, n_permutations):
                     else:
                         perms_used[some_perm] = 1
                 tcurrent = time.process_time()
-                time_left = (n_permutations - idx_perm) * (tcurrent - t0) / idx_perm  # type: ignore
+                assert n_permutations is not None
+                time_left = (n_permutations - idx_perm) * (tcurrent - t0) / idx_perm
                 time_left = f"{time_left:.1f}"
                 idx_perm += 1
             print(
diff --git a/dev_scripts/update_pt_data.py b/dev_scripts/update_pt_data.py
index 09dcad5dd44..88f321ed712 100644
--- a/dev_scripts/update_pt_data.py
+++ b/dev_scripts/update_pt_data.py
@@ -30,8 +30,8 @@ def parse_oxi_state():
     oxi_data = re.sub("[\n\r]", "", oxi_data)
     patt = re.compile("<tr>(.*?)</tr>", re.MULTILINE)
 
-    for m in patt.finditer(oxi_data):
-        line = m.group(1)
+    for match in patt.finditer(oxi_data):
+        line = match[1]
         line = re.sub("</td>", "", line)
         line = re.sub("(<td>)+", "<td>", line)
         line = re.sub("</*a[^>]*>", "", line)
@@ -39,15 +39,15 @@ def parse_oxi_state():
         oxi_states = []
         common_oxi = []
         for tok in re.split("<td>", line.strip()):
-            m2 = re.match(r"<b>([A-Z][a-z]*)</b>", tok)
-            if m2:
-                el = m2.group(1)
+            match2 = re.match(r"<b>([A-Z][a-z]*)</b>", tok)
+            if match2:
+                el = match2[1]
             else:
-                m3 = re.match(r"(<b>)*([\+\-]\d)(</b>)*", tok)
-                if m3:
-                    oxi_states += [int(m3.group(2))]
-                    if m3.group(1):
-                        common_oxi += [int(m3.group(2))]
+                match3 = re.match(r"(<b>)*([\+\-]\d)(</b>)*", tok)
+                if match3:
+                    oxi_states += [int(match3[2])]
+                    if match3[1]:
+                        common_oxi += [int(match3[2])]
         if el in data:
             del data[el]["Max oxidation state"]
             del data[el]["Min oxidation state"]
@@ -79,7 +79,7 @@ def parse_ionic_radii():
         ionic_radii = {}
         for tok_idx in range(3, len(tokens)):
             if match := re.match(r"^\s*([0-9\.]+)", tokens[tok_idx]):
-                ionic_radii[int(header[tok_idx])] = float(match.group(1))
+                ionic_radii[int(header[tok_idx])] = float(match[1])
 
         if el in data:
             data[el][f"Ionic_radii{suffix}"] = ionic_radii
diff --git a/docs/apidoc/conf.py b/docs/apidoc/conf.py
index 9e5eb5577f1..fe33a4e80b8 100644
--- a/docs/apidoc/conf.py
+++ b/docs/apidoc/conf.py
@@ -19,7 +19,7 @@
 from pymatgen.core import __author__, __file__, __version__
 
 project = "pymatgen"
-copyright = "2011, Materials Project"
+copyright = "2011, Materials Project"  # noqa: A001
 author = __author__
 
 
@@ -64,7 +64,7 @@
 
 # General information about the project.
 project = "pymatgen"
-copyright = f"2011, {__author__}"
+copyright = f"2011, {__author__}"  # noqa: A001
 
 # The version info for the project you're documenting, acts as replacement for
 # |version| and |release|, also used in various other places throughout the
diff --git a/pymatgen/alchemy/filters.py b/pymatgen/alchemy/filters.py
index 97dedf80919..d133c0289e3 100644
--- a/pymatgen/alchemy/filters.py
+++ b/pymatgen/alchemy/filters.py
@@ -179,7 +179,7 @@ def __init__(self, structure_matcher: dict | StructureMatcher | None = None, sym
         self.symprec = symprec
         self.structure_list: dict[str, list[Structure]] = defaultdict(list)
         if not isinstance(structure_matcher, (dict, StructureMatcher, type(None))):
-            raise ValueError(f"{structure_matcher=} must be a dict, StructureMatcher or None")
+            raise TypeError(f"{structure_matcher=} must be a dict, StructureMatcher or None")
         if isinstance(structure_matcher, dict):
             self.structure_matcher = StructureMatcher.from_dict(structure_matcher)
         else:
diff --git a/pymatgen/alchemy/materials.py b/pymatgen/alchemy/materials.py
index de3338e183f..2fa8b754721 100644
--- a/pymatgen/alchemy/materials.py
+++ b/pymatgen/alchemy/materials.py
@@ -270,10 +270,10 @@ def from_cif_str(
         primitive: bool = True,
         occupancy_tolerance: float = 1.0,
     ) -> Self:
-        """Generate TransformedStructure from a cif string.
+        """Generate TransformedStructure from a CIF string.
 
         Args:
-            cif_string (str): Input cif string. Should contain only one
+            cif_string (str): Input CIF string. Should contain only one
                 structure. For CIFs containing multiple structures, please use
                 CifTransmuter.
             transformations (list[Transformation]): Sequence of transformations
@@ -302,7 +302,7 @@ def from_cif_str(
             source = "uploaded cif"
         source_info = {
             "source": source,
-            "datetime": str(datetime.datetime.now()),
+            "datetime": str(datetime.datetime.now(tz=datetime.timezone.utc)),
             "original_file": raw_str,
             "cif_data": cif_dict[cif_keys[0]],
         }
@@ -330,7 +330,7 @@ def from_poscar_str(
         struct = poscar.structure
         source_info = {
             "source": "POSCAR",
-            "datetime": str(datetime.datetime.now()),
+            "datetime": str(datetime.datetime.now(tz=datetime.timezone.utc)),
             "original_file": raw_str,
         }
         return cls(struct, transformations, history=[source_info])
diff --git a/pymatgen/alchemy/transmuters.py b/pymatgen/alchemy/transmuters.py
index 545876d53e1..802716520fc 100644
--- a/pymatgen/alchemy/transmuters.py
+++ b/pymatgen/alchemy/transmuters.py
@@ -121,10 +121,10 @@ def append_transformation(self, transformation, extend_collection=False, clear_r
                 describes whether the transformation altered the structure
         """
         if self.ncores and transformation.use_multiprocessing:
-            with Pool(self.ncores) as p:
+            with Pool(self.ncores) as pool:
                 # need to condense arguments into single tuple to use map
                 z = ((ts, transformation, extend_collection, clear_redo) for ts in self.transformed_structures)
-                trafo_new_structs = p.map(_apply_transformation, z, 1)
+                trafo_new_structs = pool.map(_apply_transformation, z, 1)
                 self.transformed_structures = []
                 for ts in trafo_new_structs:
                     self.transformed_structures.extend(ts)
@@ -223,19 +223,17 @@ def from_structures(cls, structures, transformations=None, extend_collection=0)
 
 
 class CifTransmuter(StandardTransmuter):
-    """Generate a Transmuter from a cif string, possibly containing multiple
-    structures.
-    """
+    """Generate a Transmuter from a CIF string, possibly containing multiple structures."""
 
     def __init__(self, cif_string, transformations=None, primitive=True, extend_collection=False):
-        """Generate a Transmuter from a cif string, possibly
+        """Generate a Transmuter from a CIF string, possibly
         containing multiple structures.
 
         Args:
-            cif_string: A string containing a cif or a series of CIFs
+            cif_string: A string containing a CIF or a series of CIFs
             transformations: New transformations to be applied to all
                 structures
-            primitive: Whether to generate the primitive cell from the cif.
+            primitive: Whether to generate the primitive cell from the CIF.
             extend_collection: Whether to use more than one output structure
                 from one-to-many transformations. extend_collection can be a
                 number, which determines the maximum branching for each
@@ -262,7 +260,7 @@ def from_filenames(cls, filenames, transformations=None, primitive=True, extend_
         containing multiple structures.
 
         Args:
-            filenames: List of strings of the cif files
+            filenames: List of strings of the CIF files
             transformations: New transformations to be applied to all
                 structures
             primitive: Same meaning as in __init__.
diff --git a/pymatgen/analysis/chemenv/connectivity/connected_components.py b/pymatgen/analysis/chemenv/connectivity/connected_components.py
index d05fd6cfc29..311f9973b8c 100644
--- a/pymatgen/analysis/chemenv/connectivity/connected_components.py
+++ b/pymatgen/analysis/chemenv/connectivity/connected_components.py
@@ -483,7 +483,7 @@ def compute_periodicity_cycle_basis(self) -> None:
                     for current_delta in this_cycle_deltas:
                         this_cycle_deltas_new.append(current_delta + delta)
                 this_cycle_deltas = this_cycle_deltas_new
-            all_deltas.extend(this_cycle_deltas)  # type: ignore
+            all_deltas.extend(this_cycle_deltas)
             all_deltas = get_linearly_independent_vectors(all_deltas)
             if len(all_deltas) == 3:
                 return
@@ -501,7 +501,7 @@ def compute_periodicity_cycle_basis(self) -> None:
                     current_delta = get_delta(n1, n2, e1data)
                     delta = get_delta(n2, n1, e2data)
                     current_delta += delta
-                    all_deltas.append(current_delta)  # type: ignore
+                    all_deltas.append(current_delta)
             else:
                 raise ValueError("Should not be here ...")
             all_deltas = get_linearly_independent_vectors(all_deltas)
@@ -770,7 +770,7 @@ def _edgedictkey_to_edgekey(key):
             except ValueError:
                 return key
         else:
-            raise ValueError("Edge key in a dict of dicts representation of a graph should be either a str or an int.")
+            raise TypeError("Edge key in a dict of dicts representation of a graph should be either a str or an int.")
 
     @staticmethod
     def _retuplify_edgedata(edata):
diff --git a/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py b/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
index 55438d3c56c..862070ca35f 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
+++ b/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
@@ -236,7 +236,7 @@ def set_structure_environments(self, structure_environments):
         """
         self.structure_environments = structure_environments
         if not isinstance(self.structure_environments.voronoi, DetailedVoronoiContainer):
-            raise ValueError('Voronoi Container not of type "DetailedVoronoiContainer"')
+            raise TypeError('Voronoi Container not of type "DetailedVoronoiContainer"')
         self.prepare_symmetries()
 
     def prepare_symmetries(self):
@@ -512,28 +512,28 @@ class SimplestChemenvStrategy(AbstractChemenvStrategy):
     DEFAULT_ANGLE_CUTOFF = 0.3
     DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF = 10
     DEFAULT_ADDITIONAL_CONDITION = AbstractChemenvStrategy.AC.ONLY_ACB
-    STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = dict(  # type: ignore
-        distance_cutoff=dict(
-            type=DistanceCutoffFloat,
-            internal="_distance_cutoff",
-            default=DEFAULT_DISTANCE_CUTOFF,
-        ),
-        angle_cutoff=dict(
-            type=AngleCutoffFloat,
-            internal="_angle_cutoff",
-            default=DEFAULT_ANGLE_CUTOFF,
-        ),
-        additional_condition=dict(
-            type=AdditionalConditionInt,
-            internal="_additional_condition",
-            default=DEFAULT_ADDITIONAL_CONDITION,
-        ),
-        continuous_symmetry_measure_cutoff=dict(
-            type=CSMFloat,
-            internal="_continuous_symmetry_measure_cutoff",
-            default=DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF,
-        ),
-    )
+    STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {
+        "distance_cutoff": {
+            "type": DistanceCutoffFloat,
+            "internal": "_distance_cutoff",
+            "default": DEFAULT_DISTANCE_CUTOFF,
+        },
+        "angle_cutoff": {
+            "type": AngleCutoffFloat,
+            "internal": "_angle_cutoff",
+            "default": DEFAULT_ANGLE_CUTOFF,
+        },
+        "additional_condition": {
+            "type": AdditionalConditionInt,
+            "internal": "_additional_condition",
+            "default": DEFAULT_ADDITIONAL_CONDITION,
+        },
+        "continuous_symmetry_measure_cutoff": {
+            "type": CSMFloat,
+            "internal": "_continuous_symmetry_measure_cutoff",
+            "default": DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF,
+        },
+    }
 
     STRATEGY_DESCRIPTION = (
         "Simplest ChemenvStrategy using fixed angle and distance parameters \n"
@@ -598,7 +598,7 @@ def angle_cutoff(self, angle_cutoff):
         self._angle_cutoff = AngleCutoffFloat(angle_cutoff)
 
     @property
-    def additional_condition(self):
+    def additional_condition(self) -> AdditionalConditionInt:
         """Additional condition for this strategy."""
         return self._additional_condition
 
@@ -897,14 +897,14 @@ class SimpleAbundanceChemenvStrategy(AbstractChemenvStrategy):
 
     DEFAULT_MAX_DIST = 2.0
     DEFAULT_ADDITIONAL_CONDITION = AbstractChemenvStrategy.AC.ONLY_ACB
-    STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = dict(  # type: ignore
-        surface_calculation_type={},
-        additional_condition=dict(
-            type=AdditionalConditionInt,
-            internal="_additional_condition",
-            default=DEFAULT_ADDITIONAL_CONDITION,
-        ),
-    )
+    STRATEGY_OPTIONS: ClassVar[dict[str, dict]] = {
+        "surface_calculation_type": {},
+        "additional_condition": {
+            "type": AdditionalConditionInt,
+            "internal": "_additional_condition",
+            "default": DEFAULT_ADDITIONAL_CONDITION,
+        },
+    }
     STRATEGY_DESCRIPTION = (
         'Simple Abundance ChemenvStrategy using the most "abundant" neighbors map \n'
         "for the definition of neighbors in the Voronoi approach. \n"
@@ -1057,7 +1057,7 @@ def __eq__(self, other: object) -> bool:
         if not isinstance(other, type(self)):
             return NotImplemented
 
-        return self._additional_condition == other.additional_condition  # type: ignore
+        return self._additional_condition == other.additional_condition  # type: ignore[has-type]
 
     def as_dict(self):
         """
@@ -1347,7 +1347,7 @@ def angle_sumn(self, nb_set):
     def __eq__(self, other: object) -> bool:
         if not hasattr(other, "aa"):
             return NotImplemented
-        return self.aa == other.aa  # type: ignore
+        return self.aa == other.aa
 
     def as_dict(self):
         """MSONable dict."""
@@ -1644,14 +1644,14 @@ class SelfCSMNbSetWeight(NbSetWeight):
 
     SHORT_NAME = "SelfCSMWeight"
 
-    DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = dict(
-        function="power2_inverse_decreasing",
-        options={"max_csm": 8.0},
-    )
-    DEFAULT_WEIGHT_ESTIMATOR: ClassVar = dict(
-        function="power2_decreasing_exp",
-        options={"max_csm": 8.0, "alpha": 1},
-    )
+    DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {
+        "function": "power2_inverse_decreasing",
+        "options": {"max_csm": 8.0},
+    }
+    DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {
+        "function": "power2_decreasing_exp",
+        "options": {"max_csm": 8.0, "alpha": 1},
+    }
     DEFAULT_SYMMETRY_MEASURE_TYPE = "csm_wcs_ctwcc"
 
     def __init__(
@@ -1747,15 +1747,15 @@ class DeltaCSMNbSetWeight(NbSetWeight):
 
     SHORT_NAME = "DeltaCSMWeight"
 
-    DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = dict(
-        function="power2_inverse_decreasing",
-        options={"max_csm": 8.0},
-    )
+    DEFAULT_EFFECTIVE_CSM_ESTIMATOR: ClassVar = {
+        "function": "power2_inverse_decreasing",
+        "options": {"max_csm": 8.0},
+    }
     DEFAULT_SYMMETRY_MEASURE_TYPE = "csm_wcs_ctwcc"
-    DEFAULT_WEIGHT_ESTIMATOR: ClassVar = dict(
-        function="smootherstep",
-        options={"delta_csm_min": 0.5, "delta_csm_max": 3.0},
-    )
+    DEFAULT_WEIGHT_ESTIMATOR: ClassVar = {
+        "function": "smootherstep",
+        "options": {"delta_csm_min": 0.5, "delta_csm_max": 3.0},
+    }
 
     def __init__(
         self,
@@ -2125,11 +2125,11 @@ class DistanceAngleAreaNbSetWeight(NbSetWeight):
     SHORT_NAME = "DistAngleAreaWeight"
 
     AC = AdditionalConditions()
-    DEFAULT_SURFACE_DEFINITION: ClassVar = dict(
-        type="standard_elliptic",
-        distance_bounds={"lower": 1.2, "upper": 1.8},
-        angle_bounds={"lower": 0.1, "upper": 0.8},
-    )
+    DEFAULT_SURFACE_DEFINITION: ClassVar = {
+        "type": "standard_elliptic",
+        "distance_bounds": {"lower": 1.2, "upper": 1.8},
+        "angle_bounds": {"lower": 0.1, "upper": 0.8},
+    }
 
     def __init__(
         self,
@@ -2648,10 +2648,10 @@ class WeightedNbSetChemenvStrategy(AbstractChemenvStrategy):
     """WeightedNbSetChemenvStrategy."""
 
     STRATEGY_DESCRIPTION = "    WeightedNbSetChemenvStrategy"
-    DEFAULT_CE_ESTIMATOR: ClassVar = dict(
-        function="power2_inverse_power2_decreasing",
-        options={"max_csm": 8.0},
-    )
+    DEFAULT_CE_ESTIMATOR: ClassVar = {
+        "function": "power2_inverse_power2_decreasing",
+        "options": {"max_csm": 8.0},
+    }
 
     def __init__(
         self,
@@ -2952,10 +2952,10 @@ class MultiWeightsChemenvStrategy(WeightedNbSetChemenvStrategy):
     #                         'cn_map_delta_csm', 'cn_map_delta_csms_cn_map2', 'cn_map_delta_csm_weight',
     #                         'cn_map_cn_weight',
     #                         'cn_map_fraction', 'cn_map_ce_fraction', 'ce_fraction']
-    DEFAULT_CE_ESTIMATOR: ClassVar = dict(
-        function="power2_inverse_power2_decreasing",
-        options={"max_csm": 8.0},
-    )
+    DEFAULT_CE_ESTIMATOR: ClassVar = {
+        "function": "power2_inverse_power2_decreasing",
+        "options": {"max_csm": 8.0},
+    }
 
     def __init__(
         self,
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py b/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
index 142fe838f7e..33dafd3548a 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
+++ b/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
@@ -767,7 +767,7 @@ def faces(self, sites, permutation=None):
         coords = [site.coords for site in sites] if permutation is None else [sites[ii].coords for ii in permutation]
         return [[coords[ii] for ii in face] for face in self._faces]
 
-    def edges(self, sites, permutation=None, input="sites"):
+    def edges(self, sites, permutation=None, input="sites"):  # noqa: A002
         """Get the list of edges of this coordination geometry. Each edge is given as a
         list of its end vertices coordinates.
         """
@@ -1144,7 +1144,7 @@ def is_a_valid_coordination_geometry(
         # TODO give a more helpful error message that suggests possible reasons and solutions
         raise RuntimeError("Should not be here!")
 
-    def pretty_print(self, type="implemented_geometries", maxcn=8, additional_info=None):
+    def pretty_print(self, type="implemented_geometries", maxcn=8, additional_info=None):  # noqa: A002
         """Get a string with a list of the Coordination Geometries.
 
         Args:
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py b/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
index f202bec079a..71e65012abf 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
+++ b/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
@@ -364,12 +364,12 @@ class LocalGeometryFinder:
     """Main class used to find the local environments in a structure."""
 
     DEFAULT_BVA_DISTANCE_SCALE_FACTOR = 1.0
-    BVA_DISTANCE_SCALE_FACTORS: ClassVar = dict(
-        experimental=1.0,
-        GGA_relaxed=1.015,
-        LDA_relaxed=0.995,
-    )
-    DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = dict(symprec=1e-3, angle_tolerance=5)
+    BVA_DISTANCE_SCALE_FACTORS: ClassVar = {
+        "experimental": 1.0,
+        "GGA_relaxed": 1.015,
+        "LDA_relaxed": 0.995,
+    }
+    DEFAULT_SPG_ANALYZER_OPTIONS: ClassVar = {"symprec": 1e-3, "angle_tolerance": 5}
     STRUCTURE_REFINEMENT_NONE = "none"
     STRUCTURE_REFINEMENT_REFINED = "refined"
     STRUCTURE_REFINEMENT_SYMMETRIZED = "symmetrized"
diff --git a/pymatgen/analysis/chemenv/utils/chemenv_config.py b/pymatgen/analysis/chemenv/utils/chemenv_config.py
index 4e9ee6e8e1a..ae75a351d3d 100644
--- a/pymatgen/analysis/chemenv/utils/chemenv_config.py
+++ b/pymatgen/analysis/chemenv/utils/chemenv_config.py
@@ -29,8 +29,8 @@ class ChemEnvConfig:
     - Default options (strategies, ...).
     """
 
-    DEFAULT_PACKAGE_OPTIONS: ClassVar = dict(
-        default_strategy={
+    DEFAULT_PACKAGE_OPTIONS: ClassVar = {
+        "default_strategy": {
             "strategy": "SimplestChemenvStrategy",
             "strategy_options": {
                 "distance_cutoff": strategies_class_lookup["SimplestChemenvStrategy"].DEFAULT_DISTANCE_CUTOFF,
@@ -41,8 +41,8 @@ class ChemEnvConfig:
                 ].DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF,
             },
         },
-        default_max_distance_factor=1.5,
-    )
+        "default_max_distance_factor": 1.5,
+    }
 
     def __init__(self, package_options=None):
         """
diff --git a/pymatgen/analysis/chemenv/utils/func_utils.py b/pymatgen/analysis/chemenv/utils/func_utils.py
index 3d227c62a6e..5bae04c94a9 100644
--- a/pymatgen/analysis/chemenv/utils/func_utils.py
+++ b/pymatgen/analysis/chemenv/utils/func_utils.py
@@ -116,15 +116,15 @@ def from_dict(cls, dct: dict) -> Self:
 class RatioFunction(AbstractRatioFunction):
     """Concrete implementation of a series of ratio functions."""
 
-    ALLOWED_FUNCTIONS: ClassVar = dict(
-        power2_decreasing_exp=["max", "alpha"],
-        smoothstep=["lower", "upper"],
-        smootherstep=["lower", "upper"],
-        inverse_smoothstep=["lower", "upper"],
-        inverse_smootherstep=["lower", "upper"],
-        power2_inverse_decreasing=["max"],
-        power2_inverse_power2_decreasing=["max"],
-    )
+    ALLOWED_FUNCTIONS: ClassVar = {
+        "power2_decreasing_exp": ["max", "alpha"],
+        "smoothstep": ["lower", "upper"],
+        "smootherstep": ["lower", "upper"],
+        "inverse_smoothstep": ["lower", "upper"],
+        "inverse_smootherstep": ["lower", "upper"],
+        "power2_inverse_decreasing": ["max"],
+        "power2_inverse_power2_decreasing": ["max"],
+    }
 
     def power2_decreasing_exp(self, vals):
         """Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.
@@ -229,11 +229,11 @@ class CSMFiniteRatioFunction(AbstractRatioFunction):
     D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).
     """
 
-    ALLOWED_FUNCTIONS: ClassVar = dict(
-        power2_decreasing_exp=["max_csm", "alpha"],
-        smoothstep=["lower_csm", "upper_csm"],
-        smootherstep=["lower_csm", "upper_csm"],
-    )
+    ALLOWED_FUNCTIONS: ClassVar = {
+        "power2_decreasing_exp": ["max_csm", "alpha"],
+        "smoothstep": ["lower_csm", "upper_csm"],
+        "smootherstep": ["lower_csm", "upper_csm"],
+    }
 
     def power2_decreasing_exp(self, vals):
         """Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.
@@ -330,10 +330,10 @@ class CSMInfiniteRatioFunction(AbstractRatioFunction):
     D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).
     """
 
-    ALLOWED_FUNCTIONS: ClassVar = dict(
-        power2_inverse_decreasing=["max_csm"],
-        power2_inverse_power2_decreasing=["max_csm"],
-    )
+    ALLOWED_FUNCTIONS: ClassVar = {
+        "power2_inverse_decreasing": ["max_csm"],
+        "power2_inverse_power2_decreasing": ["max_csm"],
+    }
 
     def power2_inverse_decreasing(self, vals):
         """Get the evaluation of the ratio function f(x)=(x-1)^2 / x.
@@ -421,7 +421,7 @@ class DeltaCSMRatioFunction(AbstractRatioFunction):
     D. Waroquiers et al., Acta Cryst. B 76, 683 (2020).
     """
 
-    ALLOWED_FUNCTIONS: ClassVar = dict(smootherstep=["delta_csm_min", "delta_csm_max"])
+    ALLOWED_FUNCTIONS: ClassVar = {"smootherstep": ["delta_csm_min", "delta_csm_max"]}
 
     def smootherstep(self, vals):
         """Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.
diff --git a/pymatgen/analysis/chemenv/utils/scripts_utils.py b/pymatgen/analysis/chemenv/utils/scripts_utils.py
index 087a42b2402..ca0fe90c08c 100644
--- a/pymatgen/analysis/chemenv/utils/scripts_utils.py
+++ b/pymatgen/analysis/chemenv/utils/scripts_utils.py
@@ -3,11 +3,11 @@
 from __future__ import annotations
 
 import re
+from typing import TYPE_CHECKING
 
 import numpy as np
 
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
-    AbstractChemenvStrategy,
     SimpleAbundanceChemenvStrategy,
     SimplestChemenvStrategy,
     TargetedPenaltiedAbundanceChemenvStrategy,
@@ -32,6 +32,9 @@
 except ImportError:
     StructureVis = None  # type: ignore[misc]
 
+if TYPE_CHECKING:
+    from typing import Any
+
 __author__ = "David Waroquiers"
 __copyright__ = "Copyright 2012, The Materials Project"
 __credits__ = "Geoffroy Hautier"
@@ -40,10 +43,10 @@
 __email__ = "david.waroquiers@gmail.com"
 __date__ = "Feb 20, 2016"
 
-strategies_class_lookup: dict[str, AbstractChemenvStrategy] = {
-    "SimplestChemenvStrategy": SimplestChemenvStrategy,  # type: ignore
-    "SimpleAbundanceChemenvStrategy": SimpleAbundanceChemenvStrategy,  # type: ignore
-    "TargetedPenaltiedAbundanceChemenvStrategy": TargetedPenaltiedAbundanceChemenvStrategy,  # type: ignore
+strategies_class_lookup: dict[str, Any] = {
+    "SimplestChemenvStrategy": SimplestChemenvStrategy,
+    "SimpleAbundanceChemenvStrategy": SimpleAbundanceChemenvStrategy,
+    "TargetedPenaltiedAbundanceChemenvStrategy": TargetedPenaltiedAbundanceChemenvStrategy,
 }
 
 
diff --git a/pymatgen/analysis/chempot_diagram.py b/pymatgen/analysis/chempot_diagram.py
index 2890ca9db28..a2c6cfc7031 100644
--- a/pymatgen/analysis/chempot_diagram.py
+++ b/pymatgen/analysis/chempot_diagram.py
@@ -187,7 +187,7 @@ def get_plot(
                 default_min_limit=self.default_min_limit,
                 formal_chempots=self.formal_chempots,
             )
-            fig = cpd.get_plot(elements=elems, label_stable=label_stable)  # type: ignore
+            fig = cpd.get_plot(elements=elems, label_stable=label_stable)  # type: ignore[arg-type]
         else:
             fig = self._get_3d_plot(
                 elements=elems,
@@ -211,7 +211,7 @@ def _get_domains(self) -> dict[str, np.ndarray]:
         interior_point = np.min(self.lims, axis=1) + 1e-1
         hs_int = HalfspaceIntersection(hs_hyperplanes, interior_point)
 
-        domains = {entry.reduced_formula: [] for entry in entries}  # type: ignore
+        domains: dict[str, list] = {entry.reduced_formula: [] for entry in entries}
 
         for intersection, facet in zip(hs_int.intersections, hs_int.dual_facets):
             for v in facet:
@@ -585,7 +585,7 @@ def get_chempot_axis_title(element) -> str:
 
         return axes_layout
 
-    @property  # type: ignore
+    @property
     @lru_cache(maxsize=1)  # noqa: B019
     def domains(self) -> dict[str, np.ndarray]:
         """Mapping of formulas to array of domain boundary points."""
diff --git a/pymatgen/analysis/diffraction/neutron.py b/pymatgen/analysis/diffraction/neutron.py
index 694182dc960..59d36759ba0 100644
--- a/pymatgen/analysis/diffraction/neutron.py
+++ b/pymatgen/analysis/diffraction/neutron.py
@@ -26,8 +26,8 @@
 __email__ = "resnant@outlook.jp"
 __date__ = "4/19/18"
 
-with open(os.path.join(os.path.dirname(__file__), "neutron_scattering_length.json")) as file:
-    # This table was cited from "Neutron Data Booklet" 2nd ed (Old City 2003).
+# This table was cited from "Neutron Data Booklet" 2nd ed (Old City 2003).
+with open(os.path.join(os.path.dirname(__file__), "neutron_scattering_length.json"), encoding="utf-8") as file:
     ATOMIC_SCATTERING_LEN = json.load(file)
 
 
@@ -133,7 +133,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
         two_thetas: list[float] = []
 
         for hkl, g_hkl, ind, _ in sorted(recip_pts, key=lambda i: (i[1], -i[0][0], -i[0][1], -i[0][2])):
-            # Force miller indices to be integers.
+            # Force miller indices to be integers
             hkl = [int(round(i)) for i in hkl]
             if g_hkl != 0:
                 d_hkl = 1 / g_hkl
@@ -149,7 +149,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 dw_correction = np.exp(-dw_factors * (s**2))
 
                 # Vectorized computation of g.r for all fractional coords and
-                # hkl.
+                # hkl
                 g_dot_r = np.dot(frac_coords, np.transpose([hkl])).T[0]
 
                 # Structure factor = sum of atomic scattering factors (with
@@ -160,24 +160,24 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 # Lorentz polarization correction for hkl
                 lorentz_factor = 1 / (sin(theta) ** 2 * cos(theta))
 
-                # Intensity for hkl is modulus square of structure factor.
+                # Intensity for hkl is modulus square of structure factor
                 i_hkl = (f_hkl * f_hkl.conjugate()).real
 
                 two_theta = degrees(2 * theta)
 
                 if is_hex:
-                    # Use Miller-Bravais indices for hexagonal lattices.
+                    # Use Miller-Bravais indices for hexagonal lattices
                     hkl = (hkl[0], hkl[1], -hkl[0] - hkl[1], hkl[2])
-                # Deal with floating point precision issues.
+                # Deal with floating point precision issues
                 ind = np.where(np.abs(np.subtract(two_thetas, two_theta)) < self.TWO_THETA_TOL)
                 if len(ind[0]) > 0:
                     peaks[two_thetas[ind[0][0]]][0] += i_hkl * lorentz_factor
-                    peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))  # type: ignore
+                    peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))  # type: ignore[union-attr]
                 else:
                     peaks[two_theta] = [i_hkl * lorentz_factor, [tuple(hkl)], d_hkl]
                     two_thetas.append(two_theta)
 
-        # Scale intensities so that the max intensity is 100.
+        # Scale intensities so that the max intensity is 100
         max_intensity = max(v[0] for v in peaks.values())
         x = []
         y = []
@@ -186,7 +186,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
         for key in sorted(peaks):
             v = peaks[key]
             fam = get_unique_families(v[1])
-            if v[0] / max_intensity * 100 > self.SCALED_INTENSITY_TOL:  # type: ignore
+            if v[0] / max_intensity * 100 > self.SCALED_INTENSITY_TOL:  # type: ignore[operator]
                 x.append(key)
                 y.append(v[0])
                 hkls.append([{"hkl": hkl, "multiplicity": mult} for hkl, mult in fam.items()])
diff --git a/pymatgen/analysis/diffraction/tem.py b/pymatgen/analysis/diffraction/tem.py
index 7c7a7584102..45b8b9f9cf4 100644
--- a/pymatgen/analysis/diffraction/tem.py
+++ b/pymatgen/analysis/diffraction/tem.py
@@ -101,7 +101,7 @@ def generate_points(coord_left: int = -10, coord_right: int = 10) -> np.ndarray:
         """
         points = [0, 0, 0]
         coord_values = np.arange(coord_left, coord_right + 1)
-        points[0], points[1], points[2] = np.meshgrid(coord_values, coord_values, coord_values)  # type: ignore
+        points[0], points[1], points[2] = np.meshgrid(coord_values, coord_values, coord_values)
         points_matrix = (np.ravel(points[i]) for i in range(3))
         return np.vstack(list(points_matrix)).transpose()
 
@@ -120,7 +120,7 @@ def zone_axis_filter(self, points: list[Tuple3Ints] | np.ndarray, laue_zone: int
         if len(points) == 0:
             return []
         filtered = np.where(np.dot(np.array(self.beam_direction), np.transpose(points)) == laue_zone)
-        result = points[filtered]  # type: ignore
+        result = points[filtered]
         return cast(list[Tuple3Ints], [tuple(x) for x in result.tolist()])
 
     def get_interplanar_spacings(
@@ -194,7 +194,7 @@ def x_ray_factors(
             for plane in bragg_angles:
                 scattering_factor_curr = atom.Z - 41.78214 * s2[plane] * np.sum(
                     coeffs[:, 0] * np.exp(-coeffs[:, 1] * s2[plane]),
-                    axis=None,  # type: ignore
+                    axis=None,
                 )
                 scattering_factors_for_atom[plane] = scattering_factor_curr
             x_ray_factors[atom.symbol] = scattering_factors_for_atom
diff --git a/pymatgen/analysis/diffraction/xrd.py b/pymatgen/analysis/diffraction/xrd.py
index 8a15d24fc9c..49eb07e05a0 100644
--- a/pymatgen/analysis/diffraction/xrd.py
+++ b/pymatgen/analysis/diffraction/xrd.py
@@ -47,7 +47,7 @@
     "AgKb1": 0.497082,
 }
 
-with open(os.path.join(os.path.dirname(__file__), "atomic_scattering_params.json")) as file:
+with open(os.path.join(os.path.dirname(__file__), "atomic_scattering_params.json"), encoding="utf-8") as file:
     ATOMIC_SCATTERING_PARAMS = json.load(file)
 
 
@@ -196,7 +196,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
         two_thetas: list[float] = []
 
         for hkl, g_hkl, ind, _ in sorted(recip_pts, key=lambda i: (i[1], -i[0][0], -i[0][1], -i[0][2])):
-            # Force miller indices to be integers.
+            # Force miller indices to be integers
             hkl = [int(round(i)) for i in hkl]
             if g_hkl != 0:
                 # Bragg condition
@@ -206,11 +206,11 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 # 1/|ghkl|)
                 s = g_hkl / 2
 
-                # Store s^2 since we are using it a few times.
+                # Store s^2 since we are using it a few times
                 s2 = s**2
 
                 # Vectorized computation of g.r for all fractional coords and
-                # hkl.
+                # hkl
                 g_dot_r = np.dot(frac_coords, np.transpose([hkl])).T[0]
 
                 # Highly vectorized computation of atomic scattering factors.
@@ -223,7 +223,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 #          [d[0] * exp(-d[1] * s2) for d in coeff])
                 fs = zs - 41.78214 * s2 * np.sum(
                     coeffs[:, :, 0] * np.exp(-coeffs[:, :, 1] * s2),
-                    axis=1,  # type: ignore
+                    axis=1,
                 )
 
                 dw_correction = np.exp(-dw_factors * s2)
@@ -236,27 +236,27 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
                 # Lorentz polarization correction for hkl
                 lorentz_factor = (1 + cos(2 * theta) ** 2) / (sin(theta) ** 2 * cos(theta))
 
-                # Intensity for hkl is modulus square of structure factor.
+                # Intensity for hkl is modulus square of structure factor
                 i_hkl = (f_hkl * f_hkl.conjugate()).real
 
                 two_theta = degrees(2 * theta)
 
                 if is_hex:
-                    # Use Miller-Bravais indices for hexagonal lattices.
+                    # Use Miller-Bravais indices for hexagonal lattices
                     hkl = (hkl[0], hkl[1], -hkl[0] - hkl[1], hkl[2])
-                # Deal with floating point precision issues.
+                # Deal with floating point precision issues
                 ind = np.where(
                     np.abs(np.subtract(two_thetas, two_theta)) < AbstractDiffractionPatternCalculator.TWO_THETA_TOL
                 )
                 if len(ind[0]) > 0:
                     peaks[two_thetas[ind[0][0]]][0] += i_hkl * lorentz_factor
-                    peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))  # type: ignore
+                    peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))  # type: ignore[union-attr]
                 else:
                     d_hkl = 1 / g_hkl
                     peaks[two_theta] = [i_hkl * lorentz_factor, [tuple(hkl)], d_hkl]
                     two_thetas.append(two_theta)
 
-        # Scale intensities so that the max intensity is 100.
+        # Scale intensities so that the max intensity is 100
         max_intensity = max(v[0] for v in peaks.values())
         x = []
         y = []
@@ -265,7 +265,7 @@ def get_pattern(self, structure: Structure, scaled=True, two_theta_range=(0, 90)
         for k in sorted(peaks):
             v = peaks[k]
             fam = get_unique_families(v[1])
-            if v[0] / max_intensity * 100 > AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL:  # type: ignore
+            if v[0] / max_intensity * 100 > AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL:  # type: ignore[operator]
                 x.append(k)
                 y.append(v[0])
                 hkls.append([{"hkl": hkl, "multiplicity": mult} for hkl, mult in fam.items()])
diff --git a/pymatgen/analysis/disorder.py b/pymatgen/analysis/disorder.py
index a47221add8c..538c9863228 100644
--- a/pymatgen/analysis/disorder.py
+++ b/pymatgen/analysis/disorder.py
@@ -24,17 +24,17 @@ def get_warren_cowley_parameters(structure: Structure, r: float, dr: float) -> d
     """
     comp = structure.composition
 
-    n_ij = defaultdict(int)  # type: ignore
-    n_neighbors = defaultdict(int)  # type: ignore
+    n_ij: defaultdict = defaultdict(int)
+    n_neighbors: defaultdict = defaultdict(int)
     for site in structure:
         for nn in structure.get_neighbors_in_shell(site.coords, r, dr):
             n_ij[(site.specie, nn.specie)] += 1
             n_neighbors[site.specie] += 1
 
-    alpha_ij = {}  # type: ignore
+    alpha_ij = {}
     for sp1, sp2 in itertools.product(comp, comp):
         pij = n_ij.get((sp1, sp2), 0) / n_neighbors[sp1]
         conc2 = comp.get_atomic_fraction(sp2)
         alpha_ij[(sp1, sp2)] = (pij - conc2) / ((1 if sp1 == sp2 else 0) - conc2)
 
-    return alpha_ij  # type: ignore
+    return alpha_ij
diff --git a/pymatgen/analysis/elasticity/elastic.py b/pymatgen/analysis/elasticity/elastic.py
index fc9809de459..dfe9d67db4d 100644
--- a/pymatgen/analysis/elasticity/elastic.py
+++ b/pymatgen/analysis/elasticity/elastic.py
@@ -874,15 +874,15 @@ def diff_fit(strains, stresses, eq_stress=None, order=2, tol: float = 1e-10):
     dei_dsi = np.zeros((order - 1, 6, len(strain_state_dict)))
     for idx, (strain_state, data) in enumerate(strain_state_dict.items()):
         hvec = data["strains"][:, strain_state.index(1)]
-        for ord in range(1, order):
-            coef = get_diff_coeff(hvec, ord)
-            dei_dsi[ord - 1, :, idx] = np.dot(coef, data["stresses"])
+        for _ord in range(1, order):
+            coef = get_diff_coeff(hvec, _ord)
+            dei_dsi[_ord - 1, :, idx] = np.dot(coef, data["stresses"])
 
     m, _absent = generate_pseudo(list(strain_state_dict), order)
-    for ord in range(1, order):
-        cvec, carr = get_symbol_list(ord + 1)
-        svec = np.ravel(dei_dsi[ord - 1].T)
-        cmap = dict(zip(cvec, np.dot(m[ord - 1], svec)))
+    for _ord in range(1, order):
+        cvec, carr = get_symbol_list(_ord + 1)
+        svec = np.ravel(dei_dsi[_ord - 1].T)
+        cmap = dict(zip(cvec, np.dot(m[_ord - 1], svec)))
         c_list.append(v_subs(carr, cmap))
     return [Tensor.from_voigt(c) for c in c_list]
 
diff --git a/pymatgen/analysis/eos.py b/pymatgen/analysis/eos.py
index 01e10854289..8feabcb6a92 100644
--- a/pymatgen/analysis/eos.py
+++ b/pymatgen/analysis/eos.py
@@ -534,15 +534,15 @@ class EOS:
        eos_fit.plot()
     """
 
-    MODELS: ClassVar = dict(
-        murnaghan=Murnaghan,
-        birch=Birch,
-        birch_murnaghan=BirchMurnaghan,
-        pourier_tarantola=PourierTarantola,
-        vinet=Vinet,
-        deltafactor=DeltaFactor,
-        numerical_eos=NumericalEOS,
-    )
+    MODELS: ClassVar = {
+        "murnaghan": Murnaghan,
+        "birch": Birch,
+        "birch_murnaghan": BirchMurnaghan,
+        "pourier_tarantola": PourierTarantola,
+        "vinet": Vinet,
+        "deltafactor": DeltaFactor,
+        "numerical_eos": NumericalEOS,
+    }
 
     def __init__(self, eos_name="murnaghan"):
         """
diff --git a/pymatgen/analysis/functional_groups.py b/pymatgen/analysis/functional_groups.py
index f21f3ea894b..94f4cce6f17 100644
--- a/pymatgen/analysis/functional_groups.py
+++ b/pymatgen/analysis/functional_groups.py
@@ -83,7 +83,7 @@ def __init__(self, molecule, optimize=False):
                 self.molgraph = molecule
 
         else:
-            raise ValueError("Input to FunctionalGroupExtractor must be str, Molecule, or MoleculeGraph.")
+            raise TypeError("Input to FunctionalGroupExtractor must be str, Molecule, or MoleculeGraph.")
 
         if self.molgraph is None:
             self.molgraph = MoleculeGraph.from_local_env_strategy(self.molecule, OpenBabelNN())
diff --git a/pymatgen/analysis/graphs.py b/pymatgen/analysis/graphs.py
index 1722aea1720..d34dbf09b77 100644
--- a/pymatgen/analysis/graphs.py
+++ b/pymatgen/analysis/graphs.py
@@ -769,10 +769,10 @@ def get_connected_sites(self, n: int, jimage: Tuple3Ints = (0, 0, 0)) -> list[Co
         out_edges = [(u, v, d, "out") for u, v, d in self.graph.out_edges(n, data=True)]
         in_edges = [(u, v, d, "in") for u, v, d in self.graph.in_edges(n, data=True)]
 
-        for u, v, data, dir in out_edges + in_edges:
+        for u, v, data, dirc in out_edges + in_edges:
             to_jimage = data["to_jimage"]
 
-            if dir == "in":
+            if dirc == "in":
                 u, v = v, u
                 to_jimage = np.multiply(-1, to_jimage)
 
diff --git a/pymatgen/analysis/interface_reactions.py b/pymatgen/analysis/interface_reactions.py
index ffdf0a06c8b..39e7a1be81d 100644
--- a/pymatgen/analysis/interface_reactions.py
+++ b/pymatgen/analysis/interface_reactions.py
@@ -92,7 +92,7 @@ def __init__(
         bypass_grand_warning = kwargs.get("bypass_grand_warning", False)
 
         if isinstance(pd, GrandPotentialPhaseDiagram) and not bypass_grand_warning:
-            raise ValueError(
+            raise TypeError(
                 "Please use the GrandPotentialInterfacialReactivity "
                 "class for interfacial reactions with open elements!"
             )
@@ -338,17 +338,16 @@ def _get_plotly_figure(self) -> Figure:
             hoverinfo="none",
         )
 
-        annotations = self._get_plotly_annotations(x, energy, reactions)  # type: ignore
+        annotations = self._get_plotly_annotations(x, energy, reactions)
 
-        min_idx = energy.index(min(energy))  # type: ignore
+        min_idx = energy.index(min(energy))
 
         x_min = x.pop(min_idx)
         e_min = energy.pop(min_idx)
         rxn_min = reactions.pop(min_idx)
 
         labels = [
-            f"{htmlify(str(r))} <br>\u0394E<sub>rxn</sub> = {round(e, 3)} eV/atom"  # type: ignore
-            for r, e in zip(reactions, energy)
+            f"{htmlify(str(r))} <br>\u0394E<sub>rxn</sub> = {round(e, 3)} eV/atom" for r, e in zip(reactions, energy)
         ]
 
         markers = Scatter(
@@ -367,7 +366,7 @@ def _get_plotly_figure(self) -> Figure:
             hoverlabel={"bgcolor": "navy"},
         )
 
-        min_label = f"{htmlify(str(rxn_min))} <br>\u0394E<sub>rxn</sub> = {round(e_min, 3)} eV/atom"  # type: ignore
+        min_label = f"{htmlify(str(rxn_min))} <br>\u0394E<sub>rxn</sub> = {round(e_min, 3)} eV/atom"
 
         minimum = Scatter(
             x=[x_min],
@@ -625,9 +624,9 @@ def __init__(
                 warning message.
         """
         if not isinstance(grand_pd, GrandPotentialPhaseDiagram):
-            raise ValueError("Please use the InterfacialReactivity class if using a regular phase diagram!")
+            raise TypeError("Please use the InterfacialReactivity class if using a regular phase diagram!")
         if not isinstance(pd_non_grand, PhaseDiagram):
-            raise ValueError("Please provide non-grand phase diagram to compute no_mixing_energy!")
+            raise TypeError("Please provide non-grand phase diagram to compute no_mixing_energy!")
 
         super().__init__(
             c1=c1, c2=c2, pd=grand_pd, norm=norm, use_hull_energy=use_hull_energy, bypass_grand_warning=True
diff --git a/pymatgen/analysis/local_env.py b/pymatgen/analysis/local_env.py
index cad13415668..2fc0b90f224 100644
--- a/pymatgen/analysis/local_env.py
+++ b/pymatgen/analysis/local_env.py
@@ -220,7 +220,7 @@ def _handle_disorder(structure: Structure, on_disorder: on_disorder_options):
         # As a workaround, we create a new structure with majority species on each site.
         structure = structure.copy()  # make a copy so we don't mutate the original structure
         for idx, site in enumerate(structure):
-            max_specie = max(site.species, key=site.species.get)  # type: ignore
+            max_specie = max(site.species, key=site.species.get)
             max_val = site.species[max_specie]
             if max_val <= 0.5:
                 if on_disorder == "take_majority_strict":
@@ -621,7 +621,7 @@ def get_bonded_structure(
             structure, self, weights=weights, edge_properties=edge_properties
         )
 
-        # sets the attributes
+        # Set the attributes
         struct_graph.set_node_attributes()
         return struct_graph
 
@@ -655,7 +655,7 @@ def get_local_order_parameters(self, structure: Structure, n: int):
                 params.append(tmp)
             lsops = LocalStructOrderParams(types, parameters=params)
             sites = [structure[n], *self.get_nn(structure, n)]
-            lostop_vals = lsops.get_order_parameters(sites, 0, indices_neighs=list(range(1, cn + 1)))  # type: ignore
+            lostop_vals = lsops.get_order_parameters(sites, 0, indices_neighs=list(range(1, cn + 1)))  # type: ignore[call-overload, arg-type]
             dct = {}
             for idx, lsop in enumerate(lostop_vals):
                 dct[names[idx]] = lsop
@@ -769,7 +769,7 @@ def get_voronoi_polyhedra(self, structure: Structure, n: int):
                 if self.cutoff >= max_cutoff:
                     if exc.args and "vertex" in exc.args[0]:
                         # pass through the error raised by _extract_cell_info
-                        raise exc
+                        raise
                     raise RuntimeError("Error in Voronoi neighbor finding; max cutoff exceeded")
                 self.cutoff = min(self.cutoff * 2, max_cutoff + 0.001)
         return cell_info
@@ -817,14 +817,14 @@ def get_all_voronoi_polyhedra(self, structure: Structure):
             indices.extend([(x[2],) + x[3] for x in neighs])
 
         # Get the non-duplicates (using the site indices for numerical stability)
-        indices = np.array(indices, dtype=int)  # type: ignore
+        indices = np.array(indices, dtype=int)
         indices, uniq_inds = np.unique(indices, return_index=True, axis=0)  # type: ignore[assignment]
         sites = [sites[idx] for idx in uniq_inds]
 
         # Sort array such that atoms in the root image are first
         # Exploit the fact that the array is sorted by the unique operation such that
         # the images associated with atom 0 are first, followed by atom 1, etc.
-        (root_images,) = np.nonzero(np.abs(indices[:, 1:]).max(axis=1) == 0)  # type: ignore
+        (root_images,) = np.nonzero(np.abs(indices[:, 1:]).max(axis=1) == 0)  # type: ignore[call-overload]
 
         del indices  # Save memory (tessellations can be costly)
 
@@ -1486,7 +1486,7 @@ def get_nn_info(self, structure: Structure, n: int):
 
         return siw
 
-    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> StructureGraph:  # type: ignore
+    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> StructureGraph:  # type: ignore[override]
         """
         Obtain a MoleculeGraph object using this NearNeighbor
         class. Requires the optional dependency networkx
@@ -1633,7 +1633,7 @@ def get_nn_info(self, structure: Structure, n: int):
 
         return siw
 
-    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> MoleculeGraph:  # type: ignore
+    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> MoleculeGraph:  # type: ignore[override]
         """
         Obtain a MoleculeGraph object using this NearNeighbor class.
 
@@ -2874,7 +2874,7 @@ def get_order_parameters(
             for j, neigh in enumerate(neighsites):
                 rij.append(neigh.coords - centvec)
                 dist.append(float(np.linalg.norm(rij[j])))
-                rij_norm.append(rij[j] / dist[j])  # type: ignore
+                rij_norm.append(rij[j] / dist[j])
         if self._computerjks:
             for j, neigh in enumerate(neighsites):
                 rjk.append([])
@@ -2890,7 +2890,7 @@ def get_order_parameters(
                         rjknorm[j].append(rjk[j][kk] / distjk[j][kk])
                         kk += 1
         # Initialize OP list and, then, calculate OPs.
-        ops = [0.0 for t in self._types]
+        ops: list[float | None] = [0.0 for t in self._types]
         # norms = [[[] for j in range(nneigh)] for t in self._types]
 
         # First, coordination number and distance-based OPs.
@@ -2947,8 +2947,8 @@ def get_order_parameters(
         #  Zimmermann et al., J. Am. Chem. Soc., under revision, 2015).
         if self._geomops:
             gaussthetak: list[float] = [0 for _t in self._types]  # not used by all OPs
-            qsp_theta = [[[] for _j in range(n_neighbors)] for _t in self._types]  # type: ignore
-            norms = [[[] for _j in range(n_neighbors)] for _t in self._types]  # type: ignore
+            qsp_theta: list[list[list]] = [[[] for _j in range(n_neighbors)] for _t in self._types]
+            norms: list[list[list]] = [[[] for _j in range(n_neighbors)] for _t in self._types]
             ipi = 1 / math.pi
             piover2 = math.pi / 2.0
             onethird = 1 / 3
@@ -3254,7 +3254,8 @@ def get_order_parameters(
                     for j in range(n_neighbors):
                         ops[idx] += sum(qsp_theta[idx][j])
                         tmp_norm += float(sum(norms[idx][j]))
-                    ops[idx] = ops[idx] / tmp_norm if tmp_norm > 1.0e-12 else None  # type: ignore
+                    ops[idx] = ops[idx] / tmp_norm if tmp_norm > 1.0e-12 else None  # type: ignore[operator]
+
                 elif typ in {
                     "T",
                     "tri_pyr",
@@ -3283,16 +3284,18 @@ def get_order_parameters(
                                     qsp_theta[idx][j][k] / norms[idx][j][k] if norms[idx][j][k] > 1.0e-12 else 0.0
                                 )
                             ops[idx] = max(qsp_theta[idx][j]) if j == 0 else max(ops[idx], *qsp_theta[idx][j])
+
                 elif typ == "bcc":
                     ops[idx] = 0.0
                     for j in range(n_neighbors):
                         ops[idx] += sum(qsp_theta[idx][j])
                     if n_neighbors > 3:
-                        ops[idx] = ops[idx] / float(
+                        ops[idx] = ops[idx] / float(  # type: ignore[operator]
                             0.5 * float(n_neighbors * (6 + (n_neighbors - 2) * (n_neighbors - 3)))
                         )
                     else:
                         ops[idx] = None  # type: ignore[call-overload]
+
                 elif typ == "sq_pyr_legacy":
                     if n_neighbors > 1:
                         dmean = np.mean(dist)
@@ -3302,7 +3305,7 @@ def get_order_parameters(
                             acc = acc + math.exp(-0.5 * tmp * tmp)
                         for j in range(n_neighbors):
                             ops[idx] = max(qsp_theta[idx][j]) if j == 0 else max(ops[idx], *qsp_theta[idx][j])
-                        ops[idx] = acc * ops[idx] / float(n_neighbors)
+                        ops[idx] = acc * ops[idx] / float(n_neighbors)  # type: ignore[operator]
                         # nneigh * (nneigh - 1))
                     else:
                         ops[idx] = None  # type: ignore[call-overload]
@@ -3334,15 +3337,15 @@ def get_order_parameters(
                     else:
                         ops[idx] = 1.0
                         if typ == "reg_tri":
-                            a = 2 * math.asin(b / (2 * math.sqrt(h * h + (b / (2 * math.cos(3 * math.pi / 18))) ** 2)))  # type: ignore
+                            a = 2 * math.asin(b / (2 * math.sqrt(h * h + (b / (2 * math.cos(3 * math.pi / 18))) ** 2)))
                             nmax = 3
 
                         else:
-                            a = 2 * math.asin(b / (2 * math.sqrt(h * h + dhalf * dhalf)))  # type: ignore
+                            a = 2 * math.asin(b / (2 * math.sqrt(h * h + dhalf * dhalf)))
                             nmax = 4
 
                         for j in range(min([n_neighbors, nmax])):
-                            ops[idx] = ops[idx] * math.exp(-0.5 * ((aijs[j] - a) * self._params[idx][0]) ** 2)
+                            ops[idx] = ops[idx] * math.exp(-0.5 * ((aijs[j] - a) * self._params[idx][0]) ** 2)  # type: ignore[operator]
 
         return ops
 
@@ -3995,7 +3998,7 @@ def get_nn_data(self, structure: Structure, n: int, length=None):
 
         return self.transform_to_length(self.NNData(nn, cn_weights, cn_nninfo), length)
 
-    def get_cn(self, structure: Structure, n: int, **kwargs) -> float:  # type: ignore
+    def get_cn(self, structure: Structure, n: int, **kwargs) -> float:  # type: ignore[override]
         """Get coordination number, CN, of site with index n in structure.
 
         Args:
@@ -4301,7 +4304,7 @@ def extend_structure_molecules(self) -> bool:
         """
         return True
 
-    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> StructureGraph:  # type: ignore
+    def get_bonded_structure(self, structure: Structure, decorate: bool = False) -> StructureGraph:  # type: ignore[override]
         """
         Args:
             structure (Structure): Input structure
diff --git a/pymatgen/analysis/magnetism/analyzer.py b/pymatgen/analysis/magnetism/analyzer.py
index a983da40ca0..6c10495630b 100644
--- a/pymatgen/analysis/magnetism/analyzer.py
+++ b/pymatgen/analysis/magnetism/analyzer.py
@@ -266,8 +266,8 @@ def __init__(
             elif overwrite_magmom_mode == OverwriteMagmomMode.normalize.value and magmoms[idx] != 0:
                 magmoms[idx] = int(magmoms[idx] / abs(magmoms[idx]))
 
-        # round magmoms, used to smooth out computational data
-        magmoms = self._round_magmoms(magmoms, round_magmoms) if round_magmoms else magmoms  # type: ignore
+        # Round magmoms, used to smooth out computational data
+        magmoms = self._round_magmoms(magmoms, round_magmoms) if round_magmoms else magmoms
 
         if set_net_positive:
             sign = np.sum(magmoms)
diff --git a/pymatgen/analysis/magnetism/jahnteller.py b/pymatgen/analysis/magnetism/jahnteller.py
index b102c3c352f..dda2d3b4907 100644
--- a/pymatgen/analysis/magnetism/jahnteller.py
+++ b/pymatgen/analysis/magnetism/jahnteller.py
@@ -348,7 +348,7 @@ def _get_number_of_d_electrons(species: Species) -> float:
         elec = species.element.full_electronic_structure
         if len(elec) < 4 or elec[-1][1] != "s" or elec[-2][1] != "d":
             raise AttributeError(f"Invalid element {species.symbol} for crystal field calculation.")
-        n_electrons = int(elec[-1][2] + elec[-2][2] - species.oxi_state)  # type: ignore
+        n_electrons = int(elec[-1][2] + elec[-2][2] - species.oxi_state)  # type: ignore[operator]
         if n_electrons < 0 or n_electrons > 10:
             raise AttributeError(f"Invalid oxidation state {species.oxi_state} for element {species.symbol}")
 
diff --git a/pymatgen/analysis/molecule_structure_comparator.py b/pymatgen/analysis/molecule_structure_comparator.py
index a3907fd08d7..32d603abd28 100644
--- a/pymatgen/analysis/molecule_structure_comparator.py
+++ b/pymatgen/analysis/molecule_structure_comparator.py
@@ -39,104 +39,104 @@ class CovalentRadius:
     Beatriz C. et al. Dalton Trans. 2008, 2832-2838. https://doi.org/10.1039/b801115j
     """
 
-    radius: ClassVar = dict(
-        H=0.31,
-        He=0.28,
-        Li=1.28,
-        Be=0.96,
-        B=0.84,
-        C=0.73,
-        N=0.71,
-        O=0.66,
-        F=0.57,
-        Ne=0.58,
-        Na=1.66,
-        Mg=1.41,
-        Al=1.21,
-        Si=1.11,
-        P=1.07,
-        S=1.05,
-        Cl=1.02,
-        Ar=1.06,
-        K=2.03,
-        Ca=1.76,
-        Sc=1.70,
-        Ti=1.60,
-        V=1.53,
-        Cr=1.39,
-        Mn=1.50,
-        Fe=1.42,
-        Co=1.38,
-        Ni=1.24,
-        Cu=1.32,
-        Zn=1.22,
-        Ga=1.22,
-        Ge=1.20,
-        As=1.19,
-        Se=1.20,
-        Br=1.20,
-        Kr=1.16,
-        Rb=2.20,
-        Sr=1.95,
-        Y=1.90,
-        Zr=1.75,
-        Nb=1.64,
-        Mo=1.54,
-        Tc=1.47,
-        Ru=1.46,
-        Rh=1.42,
-        Pd=1.39,
-        Ag=1.45,
-        Cd=1.44,
-        In=1.42,
-        Sn=1.39,
-        Sb=1.39,
-        Te=1.38,
-        I=1.39,
-        Xe=1.40,
-        Cs=2.44,
-        Ba=2.15,
-        La=2.07,
-        Ce=2.04,
-        Pr=2.03,
-        Nd=2.01,
-        Pm=1.99,
-        Sm=1.98,
-        Eu=1.98,
-        Gd=1.96,
-        Tb=1.94,
-        Dy=1.92,
-        Ho=1.92,
-        Er=1.89,
-        Tm=1.90,
-        Yb=1.87,
-        Lu=1.87,
-        Hf=1.75,
-        Ta=1.70,
-        W=1.62,
-        Re=1.51,
-        Os=1.44,
-        Ir=1.41,
-        Pt=1.36,
-        Au=1.36,
-        Hg=1.32,
-        Tl=1.45,
-        Pb=1.46,
-        Bi=1.48,
-        Po=1.40,
-        At=1.50,
-        Rn=1.50,
-        Fr=2.60,
-        Ra=2.21,
-        Ac=2.15,
-        Th=2.06,
-        Pa=2,
-        U=1.96,
-        Np=1.90,
-        Pu=1.87,
-        Am=1.80,
-        Cm=1.69,
-    )
+    radius: ClassVar = {
+        "H": 0.31,
+        "He": 0.28,
+        "Li": 1.28,
+        "Be": 0.96,
+        "B": 0.84,
+        "C": 0.73,
+        "N": 0.71,
+        "O": 0.66,
+        "F": 0.57,
+        "Ne": 0.58,
+        "Na": 1.66,
+        "Mg": 1.41,
+        "Al": 1.21,
+        "Si": 1.11,
+        "P": 1.07,
+        "S": 1.05,
+        "Cl": 1.02,
+        "Ar": 1.06,
+        "K": 2.03,
+        "Ca": 1.76,
+        "Sc": 1.70,
+        "Ti": 1.60,
+        "V": 1.53,
+        "Cr": 1.39,
+        "Mn": 1.50,
+        "Fe": 1.42,
+        "Co": 1.38,
+        "Ni": 1.24,
+        "Cu": 1.32,
+        "Zn": 1.22,
+        "Ga": 1.22,
+        "Ge": 1.20,
+        "As": 1.19,
+        "Se": 1.20,
+        "Br": 1.20,
+        "Kr": 1.16,
+        "Rb": 2.20,
+        "Sr": 1.95,
+        "Y": 1.90,
+        "Zr": 1.75,
+        "Nb": 1.64,
+        "Mo": 1.54,
+        "Tc": 1.47,
+        "Ru": 1.46,
+        "Rh": 1.42,
+        "Pd": 1.39,
+        "Ag": 1.45,
+        "Cd": 1.44,
+        "In": 1.42,
+        "Sn": 1.39,
+        "Sb": 1.39,
+        "Te": 1.38,
+        "I": 1.39,
+        "Xe": 1.40,
+        "Cs": 2.44,
+        "Ba": 2.15,
+        "La": 2.07,
+        "Ce": 2.04,
+        "Pr": 2.03,
+        "Nd": 2.01,
+        "Pm": 1.99,
+        "Sm": 1.98,
+        "Eu": 1.98,
+        "Gd": 1.96,
+        "Tb": 1.94,
+        "Dy": 1.92,
+        "Ho": 1.92,
+        "Er": 1.89,
+        "Tm": 1.90,
+        "Yb": 1.87,
+        "Lu": 1.87,
+        "Hf": 1.75,
+        "Ta": 1.70,
+        "W": 1.62,
+        "Re": 1.51,
+        "Os": 1.44,
+        "Ir": 1.41,
+        "Pt": 1.36,
+        "Au": 1.36,
+        "Hg": 1.32,
+        "Tl": 1.45,
+        "Pb": 1.46,
+        "Bi": 1.48,
+        "Po": 1.40,
+        "At": 1.50,
+        "Rn": 1.50,
+        "Fr": 2.60,
+        "Ra": 2.21,
+        "Ac": 2.15,
+        "Th": 2.06,
+        "Pa": 2,
+        "U": 1.96,
+        "Np": 1.90,
+        "Pu": 1.87,
+        "Am": 1.80,
+        "Cm": 1.69,
+    }
 
 
 class MoleculeStructureComparator(MSONable):
diff --git a/pymatgen/analysis/nmr.py b/pymatgen/analysis/nmr.py
index de10dd6370a..bf16031f028 100644
--- a/pymatgen/analysis/nmr.py
+++ b/pymatgen/analysis/nmr.py
@@ -238,6 +238,6 @@ def coupling_constant(self, specie):
         elif isinstance(specie, Species):
             quad_pol_mom = specie.get_nmr_quadrupole_moment()
         else:
-            raise ValueError("Invalid species provided for quadrupolar coupling constant calculations")
+            raise TypeError("Invalid species provided for quadrupolar coupling constant calculations")
 
         return (e * quad_pol_mom * Vzz / planks_constant).to("MHz")
diff --git a/pymatgen/analysis/phase_diagram.py b/pymatgen/analysis/phase_diagram.py
index 5557b85d6c5..8411ac64da2 100644
--- a/pymatgen/analysis/phase_diagram.py
+++ b/pymatgen/analysis/phase_diagram.py
@@ -2492,7 +2492,7 @@ def get_contour_pd_plot(self):
 
         return ax
 
-    @property  # type: ignore
+    @property
     @lru_cache(1)  # noqa: B019
     def pd_plot_data(self):
         """
diff --git a/pymatgen/analysis/piezo_sensitivity.py b/pymatgen/analysis/piezo_sensitivity.py
index 64e2c01bc7c..0a93140dc15 100644
--- a/pymatgen/analysis/piezo_sensitivity.py
+++ b/pymatgen/analysis/piezo_sensitivity.py
@@ -534,7 +534,7 @@ def get_asum_FCM(self, fcm: np.ndarray, numiter: int = 15):
             pastrow = 0
             total = np.zeros([3, 3])
             for col in range(n_sites):
-                total = total + X[0:3, col * 3 : col * 3 + 3]
+                total = total + X[:3, col * 3 : col * 3 + 3]
 
             total = total / (n_sites)
             for op in operations:
diff --git a/pymatgen/analysis/reaction_calculator.py b/pymatgen/analysis/reaction_calculator.py
index a98876d6615..456e6ea97d9 100644
--- a/pymatgen/analysis/reaction_calculator.py
+++ b/pymatgen/analysis/reaction_calculator.py
@@ -283,8 +283,8 @@ def from_str(cls, rxn_str: str) -> Self:
 
         def get_comp_amt(comp_str):
             return {
-                Composition(m.group(2)): float(m.group(1) or 1)
-                for m in re.finditer(r"([\d\.]*(?:[eE]-?[\d\.]+)?)\s*([A-Z][\w\.\(\)]*)", comp_str)
+                Composition(match[2]): float(match[1] or 1)
+                for match in re.finditer(r"([\d\.]*(?:[eE]-?[\d\.]+)?)\s*([A-Z][\w\.\(\)]*)", comp_str)
             }
 
         return BalancedReaction(get_comp_amt(rct_str), get_comp_amt(prod_str))
diff --git a/pymatgen/analysis/structure_matcher.py b/pymatgen/analysis/structure_matcher.py
index a2640c127ee..36bdf43e01f 100644
--- a/pymatgen/analysis/structure_matcher.py
+++ b/pymatgen/analysis/structure_matcher.py
@@ -899,7 +899,7 @@ def _anonymous_match(
             List of (mapping, match)
         """
         if not isinstance(self._comparator, SpeciesComparator):
-            raise ValueError("Anonymous fitting currently requires SpeciesComparator")
+            raise TypeError("Anonymous fitting currently requires SpeciesComparator")
 
         # check that species lists are comparable
         sp1 = struct1.elements
diff --git a/pymatgen/analysis/surface_analysis.py b/pymatgen/analysis/surface_analysis.py
index c251e44c479..752e9da35fb 100644
--- a/pymatgen/analysis/surface_analysis.py
+++ b/pymatgen/analysis/surface_analysis.py
@@ -872,10 +872,10 @@ def chempot_vs_gamma_plot_one(
         mark = "--" if ucell_comp != clean_comp else "-"
 
         delu_dict = self.set_all_variables(delu_dict, delu_default)
-        delu_dict[ref_delu] = chempot_range[0]  # type: ignore
+        delu_dict[ref_delu] = chempot_range[0]  # type: ignore[index]
         gamma_min = self.as_coeffs_dict[entry]
         gamma_min = gamma_min if type(gamma_min).__name__ == "float" else sub_chempots(gamma_min, delu_dict)
-        delu_dict[ref_delu] = chempot_range[1]  # type: ignore
+        delu_dict[ref_delu] = chempot_range[1]  # type: ignore[index]
         gamma_max = self.as_coeffs_dict[entry]
         gamma_max = gamma_max if type(gamma_max).__name__ == "float" else sub_chempots(gamma_max, delu_dict)
         gamma_range = [gamma_min, gamma_max]
diff --git a/pymatgen/cli/pmg_analyze.py b/pymatgen/cli/pmg_analyze.py
index 132e447b8c3..c12ef4186ef 100644
--- a/pymatgen/cli/pmg_analyze.py
+++ b/pymatgen/cli/pmg_analyze.py
@@ -91,11 +91,11 @@ def get_energies(rootdir, reanalyze, verbose, quick, sort, fmt):
     return 0
 
 
-def get_magnetizations(dir: str, ion_list: list[int]):
+def get_magnetizations(dirc: str, ion_list: list[int]):
     """Get magnetization info from OUTCARs.
 
     Args:
-        dir (str): Directory name
+        dirc (str): Directory name
         ion_list (list[int]): List of ions to obtain magnetization information for.
 
     Returns:
@@ -103,7 +103,7 @@ def get_magnetizations(dir: str, ion_list: list[int]):
     """
     data = []
     max_row = 0
-    for parent, _subdirs, files in os.walk(dir):
+    for parent, _subdirs, files in os.walk(dirc):
         for file in files:
             if re.match(r"OUTCAR*", file):
                 try:
diff --git a/pymatgen/cli/pmg_config.py b/pymatgen/cli/pmg_config.py
index d3c135b7c71..d8253983e19 100755
--- a/pymatgen/cli/pmg_config.py
+++ b/pymatgen/cli/pmg_config.py
@@ -26,7 +26,7 @@
 
 def setup_cp2k_data(cp2k_data_dirs: list[str]) -> None:
     """Setup CP2K basis and potential data directory."""
-    data_dir, target_dir = (os.path.abspath(dir) for dir in cp2k_data_dirs)
+    data_dir, target_dir = (os.path.abspath(dirc) for dirc in cp2k_data_dirs)
     try:
         os.mkdir(target_dir)
     except OSError:
@@ -74,9 +74,7 @@ def setup_cp2k_data(cp2k_data_dirs: list[str]) -> None:
             try:
                 basis = GaussianTypeOrbitalBasisSet.from_str(chk)
                 basis.filename = os.path.basename(basis_file)
-                settings[basis.element.symbol]["basis_sets"][basis.get_hash()] = jsanitize(  # type: ignore
-                    basis, strict=True
-                )
+                settings[basis.element.symbol]["basis_sets"][basis.get_hash()] = jsanitize(basis, strict=True)  # type: ignore[union-attr]
             except ValueError:
                 # Chunk was readable, but the element is not pmg recognized
                 continue
@@ -146,17 +144,17 @@ def setup_potcars(potcar_dirs: list[str]):
                     shutil.copy(fname, dest)
                     ext = fname.split(".")[-1]
                     if ext.upper() in ["Z", "GZ"]:
-                        with subprocess.Popen(["gunzip", dest]) as p:
-                            p.communicate()
+                        with subprocess.Popen(["gunzip", dest]) as process:
+                            process.communicate()
                     elif ext.upper() == "BZ2":
-                        with subprocess.Popen(["bunzip2", dest]) as p:
-                            p.communicate()
+                        with subprocess.Popen(["bunzip2", dest]) as process:
+                            process.communicate()
                     if subdir == "Osmium":
                         subdir = "Os"
                     dest = os.path.join(base_dir, f"POTCAR.{subdir}")
                     shutil.move(f"{base_dir}/POTCAR", dest)
-                    with subprocess.Popen(["gzip", "-f", dest]) as p:
-                        p.communicate()
+                    with subprocess.Popen(["gzip", "-f", dest]) as process:
+                        process.communicate()
                 except Exception as exc:
                     print(f"An error has occurred. Message is {exc}. Trying to continue... ")
 
@@ -273,7 +271,7 @@ def add_config_var(tokens: list[str], backup_suffix: str) -> None:
             print(f"Existing {rc_path} backed up to {rc_path}{backup_suffix}")
         dct = loadfn(rc_path)
     special_vals = {"true": True, "false": False, "none": None, "null": None}
-    for key, val in zip(tokens[0::2], tokens[1::2]):
+    for key, val in zip(tokens[::2], tokens[1::2]):
         dct[key] = special_vals.get(val.lower(), val)
     dumpfn(dct, rc_path)
     print(f"New {rc_path} written!")
diff --git a/pymatgen/command_line/bader_caller.py b/pymatgen/command_line/bader_caller.py
index 27bca78353b..dbbb743acc9 100644
--- a/pymatgen/command_line/bader_caller.py
+++ b/pymatgen/command_line/bader_caller.py
@@ -17,7 +17,6 @@
 import shutil
 import subprocess
 import warnings
-from datetime import datetime
 from glob import glob
 from pathlib import Path
 from shutil import which
@@ -244,13 +243,6 @@ def _parse_atomic_densities(self) -> list[dict]:
             "shift" is the shift used to center the atomic charge density, and
             "dim" is the dimension of the original charge density.
         """
-        # Deprecation tracker
-        if (
-            datetime(2025, 2, 26) < datetime.now()
-            and os.getenv("CI")
-            and os.getenv("GITHUB_REPOSITORY") == "materialsproject/pymatgen"
-        ):
-            raise RuntimeError("This method should have been removed, see #3656.")
 
         def slice_from_center(data: np.ndarray, x_width: int, y_width: int, z_width: int) -> np.ndarray:
             """Slices a central window from the data array."""
diff --git a/pymatgen/command_line/critic2_caller.py b/pymatgen/command_line/critic2_caller.py
index 6d43959576d..4f6261afe3e 100644
--- a/pymatgen/command_line/critic2_caller.py
+++ b/pymatgen/command_line/critic2_caller.py
@@ -351,7 +351,7 @@ class CriticalPoint(MSONable):
     def __init__(
         self,
         index,
-        type,
+        type,  # noqa: A002
         frac_coords,
         point_group,
         multiplicity,
diff --git a/pymatgen/command_line/enumlib_caller.py b/pymatgen/command_line/enumlib_caller.py
index e8db875440d..bdae0256e0e 100644
--- a/pymatgen/command_line/enumlib_caller.py
+++ b/pymatgen/command_line/enumlib_caller.py
@@ -273,14 +273,14 @@ def get_sg_info(ss):
             file.write("\n".join(output))
 
     def _run_multienum(self):
-        with subprocess.Popen([enum_cmd], stdout=subprocess.PIPE, stdin=subprocess.PIPE, close_fds=True) as p:
+        with subprocess.Popen([enum_cmd], stdout=subprocess.PIPE, stdin=subprocess.PIPE, close_fds=True) as process:
             if self.timeout:
                 timed_out = False
-                timer = Timer(self.timeout * 60, lambda p: p.kill(), [p])
+                timer = Timer(self.timeout * 60, lambda p: p.kill(), [process])
 
                 try:
                     timer.start()
-                    output = p.communicate()[0].decode("utf-8")
+                    output = process.communicate()[0].decode("utf-8")
                 finally:
                     if not timer.is_alive():
                         timed_out = True
@@ -290,7 +290,7 @@ def _run_multienum(self):
                     raise TimeoutError("Enumeration took too long")
 
             else:
-                output = p.communicate()[0].decode("utf-8")
+                output = process.communicate()[0].decode("utf-8")
 
         count = 0
         start_count = False
diff --git a/pymatgen/command_line/mcsqs_caller.py b/pymatgen/command_line/mcsqs_caller.py
index 657060d6dec..dd1cca70b1c 100644
--- a/pymatgen/command_line/mcsqs_caller.py
+++ b/pymatgen/command_line/mcsqs_caller.py
@@ -178,8 +178,8 @@ def _parse_sqs_path(path) -> Sqs:
     detected_instances = len(list(path.glob("bestsqs*[0-9]*.out")))
 
     # Convert best SQS structure to CIF file and pymatgen Structure
-    with Popen("str2cif < bestsqs.out > bestsqs.cif", shell=True, cwd=path) as p:
-        p.communicate()
+    with Popen("str2cif < bestsqs.out > bestsqs.cif", shell=True, cwd=path) as process:
+        process.communicate()
 
     with warnings.catch_warnings():
         warnings.simplefilter("ignore")
@@ -200,8 +200,8 @@ def _parse_sqs_path(path) -> Sqs:
         sqs_out = f"bestsqs{idx + 1}.out"
         sqs_cif = f"bestsqs{idx + 1}.cif"
         corr_out = f"bestcorr{idx + 1}.out"
-        with Popen(f"str2cif < {sqs_out} > {sqs_cif}", shell=True, cwd=path) as p:
-            p.communicate()
+        with Popen(f"str2cif < {sqs_out} > {sqs_cif}", shell=True, cwd=path) as process:
+            process.communicate()
         sqs = Structure.from_file(path / sqs_out)
         with open(path / corr_out) as file:
             lines = file.readlines()
diff --git a/pymatgen/core/bonds.py b/pymatgen/core/bonds.py
index ac3c4b7bbf6..7faed475c54 100644
--- a/pymatgen/core/bonds.py
+++ b/pymatgen/core/bonds.py
@@ -228,4 +228,4 @@ def get_bond_length(
             f"No order {bond_order} bond lengths between {sp1} and {sp2} found in "
             "database. Returning sum of atomic radius."
         )
-        return sp1.atomic_radius + sp2.atomic_radius  # type: ignore
+        return sp1.atomic_radius + sp2.atomic_radius  # type: ignore[operator]
diff --git a/pymatgen/core/composition.py b/pymatgen/core/composition.py
index d3d498806ce..533a8ab58a6 100644
--- a/pymatgen/core/composition.py
+++ b/pymatgen/core/composition.py
@@ -81,19 +81,19 @@ class Composition(collections.abc.Hashable, collections.abc.Mapping, MSONable, S
 
     # Special formula handling for peroxides and certain elements. This is so
     # that formula output does not write LiO instead of Li2O2 for example.
-    special_formulas: ClassVar[dict[str, str]] = dict(
-        LiO="Li2O2",
-        NaO="Na2O2",
-        KO="K2O2",
-        HO="H2O2",
-        CsO="Cs2O2",
-        RbO="Rb2O2",
-        O="O2",
-        N="N2",
-        F="F2",
-        Cl="Cl2",
-        H="H2",
-    )
+    special_formulas: ClassVar[dict[str, str]] = {
+        "LiO": "Li2O2",
+        "NaO": "Na2O2",
+        "KO": "K2O2",
+        "HO": "H2O2",
+        "CsO": "Cs2O2",
+        "RbO": "Rb2O2",
+        "O": "O2",
+        "N": "N2",
+        "F": "F2",
+        "Cl": "Cl2",
+        "H": "H2",
+    }
 
     oxi_prob = None  # prior probability of oxidation used by oxi_state_guesses
 
@@ -1137,7 +1137,7 @@ def _parse_chomp_and_rank(match, formula: str, m_dict: dict[str, float], m_point
             el = match[1]
             if len(el) > 2 or len(el) < 1:
                 raise ValueError("Invalid element symbol entered!")
-            amt = float(match.group(2)) if match.group(2).strip() != "" else 1
+            amt = float(match[2]) if match[2].strip() != "" else 1
 
             # convert the element string to proper [uppercase,lowercase] format
             # and award points if it is already in that format
diff --git a/pymatgen/core/interface.py b/pymatgen/core/interface.py
index d7d5c8eccf3..badc0d6bfc6 100644
--- a/pymatgen/core/interface.py
+++ b/pymatgen/core/interface.py
@@ -698,7 +698,7 @@ def gb_from_parameters(
             list(top_grain.frac_coords) + list(bottom_grain.frac_coords),
         )
         t_and_b_dis = t_and_b.lattice.get_all_distances(
-            t_and_b.frac_coords[0:n_sites], t_and_b.frac_coords[n_sites : n_sites * 2]
+            t_and_b.frac_coords[:n_sites], t_and_b.frac_coords[n_sites : n_sites * 2]
         )
         index_incident = np.nonzero(t_and_b_dis < np.min(t_and_b_dis) + tol_coi)
 
diff --git a/pymatgen/core/lattice.py b/pymatgen/core/lattice.py
index 50fcb50b22c..5448c09813a 100644
--- a/pymatgen/core/lattice.py
+++ b/pymatgen/core/lattice.py
@@ -1504,7 +1504,7 @@ def get_points_in_sphere_old(
         center = np.array(center)
 
         # Prepare the list of output atoms
-        n = len(frac_points)  # type: ignore
+        n = len(frac_points)
         frac_coords = np.array(frac_points) % 1
         indices = np.arange(n)
 
@@ -1623,13 +1623,13 @@ def get_distance_and_image(
         """
         if jimage is None:
             v, d2 = pbc_shortest_vectors(self, frac_coords1, frac_coords2, return_d2=True)
-            fc = self.get_fractional_coords(v[0][0]) + frac_coords1 - frac_coords2  # type: ignore
+            fc = self.get_fractional_coords(v[0][0]) + frac_coords1 - frac_coords2
             fc = np.array(np.round(fc), dtype=int)
             return np.sqrt(d2[0, 0]), fc
 
         jimage = np.array(jimage)
-        mapped_vec = self.get_cartesian_coords(jimage + frac_coords2 - frac_coords1)  # type: ignore
-        return np.linalg.norm(mapped_vec), jimage  # type: ignore
+        mapped_vec = self.get_cartesian_coords(jimage + frac_coords2 - frac_coords1)
+        return np.linalg.norm(mapped_vec), jimage
 
     def get_miller_index_from_coords(
         self,
@@ -1660,7 +1660,7 @@ def get_miller_index_from_coords(
             tuple: The Miller index.
         """
         if coords_are_cartesian:
-            coords = [self.get_fractional_coords(c) for c in coords]  # type: ignore
+            coords = [self.get_fractional_coords(c) for c in coords]
 
         coords = np.asarray(coords)
         g = coords.sum(axis=0) / coords.shape[0]
@@ -1837,12 +1837,12 @@ def get_points_in_spheres(
         valid_images = np.concatenate(valid_images, axis=0)
 
     else:
-        valid_coords = all_coords  # type: ignore
+        valid_coords = all_coords
         valid_images = [[0, 0, 0]] * len(valid_coords)
-        valid_indices = np.arange(len(valid_coords))  # type: ignore
+        valid_indices = np.arange(len(valid_coords))
 
     # Divide the valid 3D space into cubes and compute the cube ids
-    all_cube_index = _compute_cube_index(valid_coords, global_min, r)  # type: ignore
+    all_cube_index = _compute_cube_index(valid_coords, global_min, r)
     nx, ny, nz = _compute_cube_index(global_max, global_min, r) + 1
     all_cube_index = _three_to_one(all_cube_index, ny, nz)
     site_cube_index = _three_to_one(_compute_cube_index(center_coords, global_min, r), ny, nz)
diff --git a/pymatgen/core/operations.py b/pymatgen/core/operations.py
index a96be8d2c09..54f24f8515b 100644
--- a/pymatgen/core/operations.py
+++ b/pymatgen/core/operations.py
@@ -367,7 +367,7 @@ def reflection(normal: ArrayLike, origin: ArrayLike = (0, 0, 0)) -> SymmOp:
         u, v, w = normal
 
         translation = np.eye(4)
-        translation[0:3, 3] = -np.array(origin)
+        translation[:3, 3] = -np.array(origin)
 
         xx = 1 - 2 * u**2
         yy = 1 - 2 * v**2
@@ -394,7 +394,7 @@ def inversion(origin: ArrayLike = (0, 0, 0)) -> SymmOp:
         """
         mat = -np.eye(4)
         mat[3, 3] = 1
-        mat[0:3, 3] = 2 * np.array(origin)
+        mat[:3, 3] = 2 * np.array(origin)
         return SymmOp(mat)
 
     @staticmethod
diff --git a/pymatgen/core/periodic_table.py b/pymatgen/core/periodic_table.py
index d21a33e4129..f26cff49a01 100644
--- a/pymatgen/core/periodic_table.py
+++ b/pymatgen/core/periodic_table.py
@@ -1208,7 +1208,8 @@ def get_shannon_radius(
             Shannon radius for specie in the specified environment.
         """
         radii = self._el.data["Shannon radii"]
-        radii = radii[str(int(self._oxi_state))][cn]  # type: ignore
+        assert self._oxi_state is not None
+        radii = radii[str(int(self._oxi_state))][cn]
         if len(radii) == 1:
             key, data = next(iter(radii.items()))
             if key != spin:
@@ -1247,7 +1248,8 @@ def get_crystal_field_spin(
         if len(elec) < 4 or elec[-1][1] != "s" or elec[-2][1] != "d":
             raise AttributeError(f"Invalid element {self.symbol} for crystal field calculation")
 
-        n_electrons = elec[-1][2] + elec[-2][2] - self.oxi_state  # type: ignore
+        assert self.oxi_state is not None
+        n_electrons = elec[-1][2] + elec[-2][2] - self.oxi_state
         if n_electrons < 0 or n_electrons > 10:
             raise AttributeError(f"Invalid oxidation state {self.oxi_state} for element {self.symbol}")
 
@@ -1504,13 +1506,13 @@ def get_el_sp(obj: int | SpeciesLike) -> Element | Species | DummySpecies:
         Species | Element: with a bias for the maximum number of properties
             that can be determined.
     """
-    # if obj is already an Element or Species, return as is
+    # If obj is already an Element or Species, return as is
     if isinstance(obj, (Element, Species, DummySpecies)):
         if getattr(obj, "_is_named_isotope", None):
             return Element(obj.name) if isinstance(obj, Element) else Species(str(obj))
         return obj
 
-    # if obj is an integer, return the Element with atomic number obj
+    # If obj is an integer, return the Element with atomic number obj
     try:
         flt = float(obj)
         assert flt == int(flt)
@@ -1518,22 +1520,22 @@ def get_el_sp(obj: int | SpeciesLike) -> Element | Species | DummySpecies:
     except (AssertionError, ValueError, TypeError, KeyError):
         pass
 
-    # if obj is a string, attempt to parse it as a Species
+    # If obj is a string, attempt to parse it as a Species
     try:
-        return Species.from_str(obj)  # type: ignore
+        return Species.from_str(obj)  # type: ignore[arg-type]
     except (ValueError, TypeError, KeyError):
         pass
-    # if Species parsing failed, try Element
+    # If Species parsing failed, try Element
     try:
-        return Element(obj)  # type: ignore
+        return Element(obj)  # type: ignore[arg-type]
     except (ValueError, TypeError, KeyError):
         pass
 
-    # if Element parsing failed, try DummySpecies
+    # If Element parsing failed, try DummySpecies
     try:
-        return DummySpecies.from_str(obj)  # type: ignore
-    except Exception:
-        raise ValueError(f"Can't parse Element or Species from {obj!r}")
+        return DummySpecies.from_str(obj)  # type: ignore[arg-type]
+    except Exception as exc:
+        raise ValueError(f"Can't parse Element or Species from {obj!r}") from exc
 
 
 @unique
diff --git a/pymatgen/core/structure.py b/pymatgen/core/structure.py
index 0d040a88fe4..f387dc0fd6b 100644
--- a/pymatgen/core/structure.py
+++ b/pymatgen/core/structure.py
@@ -2952,7 +2952,7 @@ def from_id(cls, id_: str, source: StructureSources = "Materials Project", **kwa
             from pymatgen.ext.matproj import MPRester
 
             mpr = MPRester(**kwargs)
-            return mpr.get_structure_by_material_id(id_)  # type: ignore
+            return mpr.get_structure_by_material_id(id_)  # type: ignore[attr-defined]
         if source == "COD":
             from pymatgen.ext.cod import COD
 
@@ -3961,7 +3961,7 @@ def __setitem__(  # type: ignore[override]
             structure[(0, 2, 3)] = "Fe"
             Replaces sites 0, 2 and 3 with Fe.
 
-            structure[0::2] = "Fe"
+            structure[::2] = "Fe"
             Replaces all even index sites with Fe.
 
             structure["Mn"] = "Fe"
diff --git a/pymatgen/core/tensors.py b/pymatgen/core/tensors.py
index 35152d195bf..cb7234cc6ed 100644
--- a/pymatgen/core/tensors.py
+++ b/pymatgen/core/tensors.py
@@ -139,7 +139,7 @@ def einsum_sequence(
     ) -> NDArray:
         """Calculate the result of an einstein summation expression."""
         if not isinstance(other_arrays, list):
-            raise ValueError("other tensors must be list of tensors or tensor input")
+            raise TypeError("other tensors must be list of tensors or tensor input")
 
         other_arrays = [np.array(a) for a in other_arrays]
         if not einsum_string:
@@ -356,7 +356,7 @@ def is_voigt_symmetric(self, tol: float = 1e-6) -> bool:
                 transpose_pieces[n] += [transpose_pieces[n][0][::-1]]
         for trans_seq in itertools.product(*transpose_pieces):
             transpose_seq = list(itertools.chain(*trans_seq))
-            if (self - self.transpose(transpose_seq) > tol).any():  # type: ignore
+            if (self - self.transpose(transpose_seq) > tol).any():
                 return False
         return True
 
diff --git a/pymatgen/electronic_structure/boltztrap.py b/pymatgen/electronic_structure/boltztrap.py
index a0de391a7d5..fe4d8ce2649 100644
--- a/pymatgen/electronic_structure/boltztrap.py
+++ b/pymatgen/electronic_structure/boltztrap.py
@@ -611,14 +611,11 @@ def run(
                         bt_exe.append("-so")
 
                     with subprocess.Popen(
-                        bt_exe,
-                        stdout=subprocess.PIPE,
-                        stdin=subprocess.PIPE,
-                        stderr=subprocess.PIPE,
-                    ) as p:
-                        p.wait()
-
-                        for c in p.communicate():
+                        bt_exe, stdout=subprocess.PIPE, stdin=subprocess.PIPE, stderr=subprocess.PIPE
+                    ) as process:
+                        process.wait()
+
+                        for c in process.communicate():
                             logging.info(c.decode())
                             if "error in factorization" in c.decode():
                                 raise BoltztrapError("error in factorization")
@@ -870,7 +867,7 @@ def get_symm_bands(self, structure: Structure, efermi, kpt_line=None, labels_dic
                 w: list[bool] = []
                 prec = 1e-5
                 while len(w) == 0:
-                    w = np.where(np.all(np.abs(kp - self._bz_kpoints) < [prec] * 3, axis=1))[0]  # type: ignore
+                    w = np.where(np.all(np.abs(kp - self._bz_kpoints) < [prec] * 3, axis=1))[0]
                     prec *= 10
 
                 _idx_list.append((idx, w[0]))
@@ -878,7 +875,7 @@ def get_symm_bands(self, structure: Structure, efermi, kpt_line=None, labels_dic
             idx_list = np.array(_idx_list)
 
             bz_bands_in_eV = (self._bz_bands * Energy(1, "Ry").to("eV") + efermi).T
-            bands_dict = {Spin.up: bz_bands_in_eV[:, idx_list[:, 1]].tolist()}  # type: ignore
+            bands_dict = {Spin.up: bz_bands_in_eV[:, idx_list[:, 1]].tolist()}
 
             return BandStructureSymmLine(
                 kpt_line, bands_dict, structure.lattice.reciprocal_lattice, efermi, labels_dict=labels_dict
diff --git a/pymatgen/electronic_structure/cohp.py b/pymatgen/electronic_structure/cohp.py
index bd1fa4b794f..b641d2a3992 100644
--- a/pymatgen/electronic_structure/cohp.py
+++ b/pymatgen/electronic_structure/cohp.py
@@ -172,7 +172,7 @@ def has_antibnd_states_below_efermi(self, spin=None, limit=0.01):
         if spin is None:
             dict_to_return = {}
             for sp, cohp_vals in populations.items():
-                if (max(cohp_vals[0:n_energies_below_efermi])) > limit:
+                if (max(cohp_vals[:n_energies_below_efermi])) > limit:
                     dict_to_return[sp] = True
                 else:
                     dict_to_return[sp] = False
@@ -182,7 +182,7 @@ def has_antibnd_states_below_efermi(self, spin=None, limit=0.01):
                 spin = Spin(spin)
             elif isinstance(spin, str):
                 spin = Spin({"up": 1, "down": -1}[spin.lower()])
-            if (max(populations[spin][0:n_energies_below_efermi])) > limit:
+            if (max(populations[spin][:n_energies_below_efermi])) > limit:
                 dict_to_return[spin] = True
             else:
                 dict_to_return[spin] = False
diff --git a/pymatgen/electronic_structure/dos.py b/pymatgen/electronic_structure/dos.py
index be074213ca6..43605e08ade 100644
--- a/pymatgen/electronic_structure/dos.py
+++ b/pymatgen/electronic_structure/dos.py
@@ -558,7 +558,7 @@ def get_fermi(
         for _ in range(precision):
             fermi_range = np.arange(-nstep, nstep + 1) * step + fermi
             calc_doping = np.array([self.get_doping(fermi_lvl, temperature) for fermi_lvl in fermi_range])
-            relative_error = np.abs(calc_doping / concentration - 1.0)  # type: ignore
+            relative_error = np.abs(calc_doping / concentration - 1.0)
             fermi = fermi_range[np.argmin(relative_error)]
             step /= 10.0
 
@@ -809,16 +809,12 @@ def get_band_filling(
         if elements:
             for idx, el in enumerate(elements):
                 spd_dos = self.get_element_spd_dos(el)[band]
-                densities = (
-                    spd_dos.densities if idx == 0 else add_densities(densities, spd_dos.densities)  # type: ignore
-                )
+                densities = spd_dos.densities if idx == 0 else add_densities(densities, spd_dos.densities)
             dos = Dos(self.efermi, self.energies, densities)
         elif sites:
             for idx, site in enumerate(sites):
                 spd_dos = self.get_site_spd_dos(site)[band]
-                densities = (
-                    spd_dos.densities if idx == 0 else add_densities(densities, spd_dos.densities)  # type: ignore
-                )
+                densities = spd_dos.densities if idx == 0 else add_densities(densities, spd_dos.densities)
             dos = Dos(self.efermi, self.energies, densities)
         else:
             dos = self.get_spd_dos()[band]
@@ -1092,7 +1088,7 @@ def get_upper_band_edge(
 
     def get_dos_fp(
         self,
-        type: str = "summed_pdos",
+        type: str = "summed_pdos",  # noqa: A002
         binning: bool = True,
         min_e: float | None = None,
         max_e: float | None = None,
@@ -1169,7 +1165,7 @@ class fingerprint(NamedTuple):
 
             dos_rebin = np.zeros(ener.shape)
 
-            for ii, e1, e2 in zip(range(len(ener)), ener_bounds[0:-1], ener_bounds[1:]):
+            for ii, e1, e2 in zip(range(len(ener)), ener_bounds[:-1], ener_bounds[1:]):
                 inds = np.where((energies >= e1) & (energies < e2))
                 dos_rebin[ii] = np.sum(densities[inds])
             if normalize:  # scale DOS bins to make area under histogram equal 1
@@ -1283,9 +1279,7 @@ def as_dict(self) -> dict:
             for at in self.structure:
                 dd = {}
                 for orb, pdos in self.pdos[at].items():
-                    dd[str(orb)] = {
-                        "densities": {str(int(spin)): list(dens) for spin, dens in pdos.items()}  # type: ignore
-                    }
+                    dd[str(orb)] = {"densities": {str(int(spin)): list(dens) for spin, dens in pdos.items()}}
                 dct["pdos"].append(dd)
             dct["atom_dos"] = {str(at): dos.as_dict() for at, dos in self.get_element_dos().items()}
             dct["spd_dos"] = {str(orb): dos.as_dict() for orb, dos in self.get_spd_dos().items()}
@@ -1298,7 +1292,7 @@ def __str__(self) -> str:
 class LobsterCompleteDos(CompleteDos):
     """Extended CompleteDOS for Lobster."""
 
-    def get_site_orbital_dos(self, site: PeriodicSite, orbital: str) -> Dos:  # type: ignore
+    def get_site_orbital_dos(self, site: PeriodicSite, orbital: str) -> Dos:  # type: ignore[override]
         """Get the Dos for a particular orbital of a particular site.
 
         Args:
@@ -1312,7 +1306,7 @@ def get_site_orbital_dos(self, site: PeriodicSite, orbital: str) -> Dos:  # type
         Returns:
             Dos containing densities of an orbital of a specific site.
         """
-        if orbital[1:] not in [
+        if orbital[1:] not in {
             "s",
             "p_y",
             "p_z",
@@ -1329,9 +1323,9 @@ def get_site_orbital_dos(self, site: PeriodicSite, orbital: str) -> Dos:  # type
             "f_xz^2",
             "f_z(x^2-y^2)",
             "f_x(x^2-3y^2)",
-        ]:
+        }:
             raise ValueError("orbital is not correct")
-        return Dos(self.efermi, self.energies, self.pdos[site][orbital])  # type: ignore
+        return Dos(self.efermi, self.energies, self.pdos[site][orbital])  # type: ignore[index]
 
     def get_site_t2g_eg_resolved_dos(self, site: PeriodicSite) -> dict[str, Dos]:
         """Get the t2g, eg projected DOS for a particular site.
@@ -1358,7 +1352,7 @@ def get_site_t2g_eg_resolved_dos(self, site: PeriodicSite) -> dict[str, Dos]:
             "e_g": Dos(self.efermi, self.energies, functools.reduce(add_densities, eg_dos)),
         }
 
-    def get_spd_dos(self) -> dict[str, Dos]:  # type: ignore
+    def get_spd_dos(self) -> dict[OrbitalType, Dos]:
         """Get orbital projected Dos.
         For example, if 3s and 4s are included in the basis of some element, they will be both summed in the orbital
         projected DOS.
@@ -1367,6 +1361,7 @@ def get_spd_dos(self) -> dict[str, Dos]:  # type: ignore
             dict of {orbital: Dos}, e.g. {"s": Dos object, ...}
         """
         spd_dos = {}
+        orb = None
         for atom_dos in self.pdos.values():
             for orb, pdos in atom_dos.items():
                 orbital_type = _get_orb_type_lobster(orb)
@@ -1375,9 +1370,9 @@ def get_spd_dos(self) -> dict[str, Dos]:  # type: ignore
                 else:
                     spd_dos[orbital_type] = add_densities(spd_dos[orbital_type], pdos)
 
-        return {orb: Dos(self.efermi, self.energies, densities) for orb, densities in spd_dos.items()}  # type: ignore
+        return {orb: Dos(self.efermi, self.energies, densities) for orb, densities in spd_dos.items()}  # type: ignore[misc]
 
-    def get_element_spd_dos(self, el: SpeciesLike) -> dict[str, Dos]:  # type: ignore
+    def get_element_spd_dos(self, el: SpeciesLike) -> dict[OrbitalType, Dos]:
         """Get element and spd projected Dos.
 
         Args:
@@ -1397,7 +1392,7 @@ def get_element_spd_dos(self, el: SpeciesLike) -> dict[str, Dos]:  # type: ignor
                     else:
                         el_dos[orbital_type] = add_densities(el_dos[orbital_type], pdos)
 
-        return {orb: Dos(self.efermi, self.energies, densities) for orb, densities in el_dos.items()}  # type: ignore
+        return {orb: Dos(self.efermi, self.energies, densities) for orb, densities in el_dos.items()}  # type: ignore[misc]
 
     @classmethod
     def from_dict(cls, dct: dict) -> Self:
diff --git a/pymatgen/electronic_structure/plotter.py b/pymatgen/electronic_structure/plotter.py
index 29dae3e718d..f4cfa52be78 100644
--- a/pymatgen/electronic_structure/plotter.py
+++ b/pymatgen/electronic_structure/plotter.py
@@ -289,7 +289,7 @@ def _check_bs_kpath(self, band_structs: list[BandStructureSymmLine]) -> Literal[
         # check obj type
         for bs in band_structs:
             if not isinstance(bs, BandStructureSymmLine):
-                raise ValueError(
+                raise TypeError(
                     "BSPlotter only works with BandStructureSymmLine objects. "
                     "A BandStructure object (on a uniform grid for instance and "
                     "not along symmetry lines won't work)"
@@ -1290,7 +1290,7 @@ def _get_projections_by_branches_patom_pmorb(self, dictio, dictpa, sum_atoms, su
                 raise ValueError("The 'selected_branches' is empty. We cannot do anything.")
             for index in selected_branches:
                 if not isinstance(index, int):
-                    raise ValueError(
+                    raise TypeError(
                         "You do not give a correct type of index of symmetry lines. It should be 'int' type"
                     )
                 if index > n_branches or index < 1:
@@ -1777,7 +1777,7 @@ def _Orbitals_SumOrbitals(cls, dictio, sum_morbs):
                         raise ValueError(f"The dictio[{elt}] is empty. We cannot do anything")
                     for orb in dictio[elt]:
                         if not isinstance(orb, str):
-                            raise ValueError(
+                            raise TypeError(
                                 f"The invalid format of orbitals is in 'dictio[{elt}]': {orb}. They should be string."
                             )
                         if orb not in all_orbitals:
@@ -1902,8 +1902,8 @@ def _number_of_subfigures(self, dictio, dictpa, sum_atoms, sum_morbs):
                         raise ValueError(f"The dictpa[{elt}] is empty. We cannot do anything")
                     _sites = self._bs.structure.sites
                     indices = []
-                    for site_idx in range(len(_sites)):
-                        if next(iter(_sites[site_idx]._species)) == Element(elt):
+                    for site_idx, site in enumerate(_sites):
+                        if next(iter(site._species)) == Element(elt):
                             indices.append(site_idx + 1)
                     for number in dictpa[elt]:
                         if isinstance(number, str):
@@ -1917,7 +1917,7 @@ def _number_of_subfigures(self, dictio, dictpa, sum_atoms, sum_morbs):
                             if number not in indices:
                                 raise ValueError(f"You put wrong site numbers in 'dictpa[{elt}]': {number}.")
                         else:
-                            raise ValueError(f"You put wrong site numbers in 'dictpa[{elt}]': {number}.")
+                            raise TypeError(f"You put wrong site numbers in 'dictpa[{elt}]': {number}.")
                     nelems = Counter(dictpa[elt]).values()
                     if sum(nelems) > len(nelems):
                         raise ValueError(f"You put at least two similar site numbers into 'dictpa[{elt}]'.")
@@ -1949,8 +1949,8 @@ def _number_of_subfigures(self, dictio, dictpa, sum_atoms, sum_morbs):
                             raise ValueError(f"The sum_atoms[{elt}] is empty. We cannot do anything")
                         _sites = self._bs.structure.sites
                         indices = []
-                        for site_idx in range(len(_sites)):
-                            if next(iter(_sites[site_idx]._species)) == Element(elt):
+                        for site_idx, site in enumerate(_sites):
+                            if next(iter(site._species)) == Element(elt):
                                 indices.append(site_idx + 1)
                         for number in sum_atoms[elt]:
                             if isinstance(number, str):
@@ -1968,7 +1968,8 @@ def _number_of_subfigures(self, dictio, dictpa, sum_atoms, sum_morbs):
                                         f"mentioned in dicpta[{elt}]"
                                     )
                             else:
-                                raise ValueError(f"You put wrong site numbers in 'sum_atoms[{elt}]'.")
+                                raise TypeError(f"You put wrong site numbers in 'sum_atoms[{elt}]'.")
+
                         nelems = Counter(sum_atoms[elt]).values()
                         if sum(nelems) > len(nelems):
                             raise ValueError(f"You put at least two similar site numbers into 'sum_atoms[{elt}]'.")
@@ -2363,7 +2364,7 @@ def get_plot(
             left_kpoint = bs.kpoints[branch["start_index"]].cart_coords
             right_kpoint = bs.kpoints[branch["end_index"]].cart_coords
             distance = np.linalg.norm(right_kpoint - left_kpoint)
-            xlabel_distances.append(xlabel_distances[-1] + distance)  # type: ignore
+            xlabel_distances.append(xlabel_distances[-1] + distance)
 
             # add x-coordinates for kpoint data
             npts = branch["end_index"] - branch["start_index"]
@@ -2411,7 +2412,7 @@ def get_plot(
                 band_energies[spin] = []
                 for band in bs.bands[spin]:
                     band = cast(list[float], band)
-                    band_energies[spin].append([e - bs.efermi for e in band])  # type: ignore
+                    band_energies[spin].append([e - bs.efermi for e in band])  # type: ignore[arg-type]
 
         # renormalize the DOS energies to Fermi level
         dos_energies = [e - dos.efermi for e in dos.energies] if dos else []
@@ -2446,7 +2447,7 @@ def get_plot(
                 if spin in dos.densities:
                     # plot the total DOS
                     dos_densities = dos.densities[spin] * int(spin)
-                    label = "total" if spin == Spin.up else None
+                    label: str | None = "total" if spin == Spin.up else None
                     dos_ax.plot(dos_densities, dos_energies, color=(0.6, 0.6, 0.6), label=label)
                     dos_ax.fill_betweenx(
                         dos_energies,
@@ -2480,7 +2481,7 @@ def get_plot(
                         for idx, orb in enumerate([OrbitalType.s, OrbitalType.p, OrbitalType.d, OrbitalType.f]):
                             if orb in spd_dos:
                                 dos_densities = spd_dos[orb].densities[spin] * int(spin)
-                                label = orb if spin == Spin.up else None  # type: ignore
+                                label = orb if spin == Spin.up else None  # type: ignore[assignment]
                                 dos_ax.plot(
                                     dos_densities,
                                     dos_energies,
@@ -2671,7 +2672,7 @@ def _cmyk_triangle(ax, c_label, m_label, y_label, k_label, loc) -> None:
         inset_ax.set_ylim([-0.35, 1.00])
 
         # add the labels
-        common = dict(fontsize=13, family="Times New Roman")
+        common = {"fontsize": 13, "family": "Times New Roman"}
         inset_ax.text(0.70, -0.2, m_label, **common, color=(0, 0, 0), horizontalalignment="left")
         inset_ax.text(0.325, 0.70, c_label, **common, color=(0, 0, 0), horizontalalignment="center")
         inset_ax.text(-0.05, -0.2, y_label, **common, color=(0, 0, 0), horizontalalignment="right")
diff --git a/pymatgen/entries/compatibility.py b/pymatgen/entries/compatibility.py
index fcfc8982d51..8108b788b7b 100644
--- a/pymatgen/entries/compatibility.py
+++ b/pymatgen/entries/compatibility.py
@@ -9,7 +9,7 @@
 import os
 import warnings
 from collections import defaultdict
-from typing import TYPE_CHECKING, Union
+from typing import TYPE_CHECKING, Union, cast
 
 import numpy as np
 from monty.design_patterns import cached_class
@@ -306,7 +306,7 @@ def get_correction(self, entry) -> ufloat:
                         correction += ox_corr * comp["O"]
 
                 elif hasattr(entry, "structure"):
-                    ox_type, n_bonds = oxide_type(entry.structure, 1.05, return_nbonds=True)  # type: ignore
+                    ox_type, n_bonds = cast(tuple[str, int], oxide_type(entry.structure, 1.05, return_nbonds=True))
                     if ox_type in self.oxide_correction:
                         correction += self.oxide_correction[ox_type] * n_bonds
                     elif ox_type == "hydroxide":
@@ -603,7 +603,7 @@ def process_entries(
                 adjustments = self.get_adjustments(entry)
             except CompatibilityError as exc:
                 if on_error == "raise":
-                    raise exc
+                    raise
                 if on_error == "warn":
                     warnings.warn(str(exc))
                 continue
diff --git a/pymatgen/entries/correction_calculator.py b/pymatgen/entries/correction_calculator.py
index 153c71a4b59..e832a0576c0 100644
--- a/pymatgen/entries/correction_calculator.py
+++ b/pymatgen/entries/correction_calculator.py
@@ -359,7 +359,7 @@ def graph_residual_error_per_species(self, specie: str) -> go.Figure:
 
         return fig
 
-    def make_yaml(self, name: str = "MP2020", dir: str | None = None) -> None:
+    def make_yaml(self, name: str = "MP2020", dir: str | None = None) -> None:  # noqa: A002
         """Create the _name_Compatibility.yaml that stores corrections as well as _name_CompatibilityUncertainties.yaml
         for correction uncertainties.
 
diff --git a/pymatgen/entries/entry_tools.py b/pymatgen/entries/entry_tools.py
index da2903f0d20..6fe98612ca5 100644
--- a/pymatgen/entries/entry_tools.py
+++ b/pymatgen/entries/entry_tools.py
@@ -112,7 +112,7 @@ def group_entries_by_structure(
     """
     if comparator is None:
         comparator = SpeciesComparator()
-    start = datetime.datetime.now()
+    start = datetime.datetime.now(tz=datetime.timezone.utc)
     logger.info(f"Started at {start}")
     entries_host = [(entry, _get_host(entry.structure, species_to_remove)) for entry in entries]
     if ncpus:
@@ -123,9 +123,9 @@ def group_entries_by_structure(
         logging.info(f"Using {ncpus} cpus")
         manager = mp.Manager()
         groups = manager.list()
-        with mp.Pool(ncpus) as p:
+        with mp.Pool(ncpus) as pool:
             # Parallel processing only supports Python primitives and not objects.
-            p.map(
+            pool.map(
                 _perform_grouping,
                 [
                     (
@@ -161,8 +161,8 @@ def group_entries_by_structure(
     entry_groups = []
     for g in groups:
         entry_groups.append(json.loads(g, cls=MontyDecoder))
-    logging.info(f"Finished at {datetime.datetime.now()}")
-    logging.info(f"Took {datetime.datetime.now() - start}")
+    logging.info(f"Finished at {datetime.datetime.now(tz=datetime.timezone.utc)}")
+    logging.info(f"Took {datetime.datetime.now(tz=datetime.timezone.utc) - start}")
     return entry_groups
 
 
diff --git a/pymatgen/ext/cod.py b/pymatgen/ext/cod.py
index e695a56a4d7..21983b6891f 100644
--- a/pymatgen/ext/cod.py
+++ b/pymatgen/ext/cod.py
@@ -76,7 +76,7 @@ def get_cod_ids(self, formula) -> list[int]:
         cod_ids = []
         for line in text:
             if match := re.search(r"(\d+)", line):
-                cod_ids.append(int(match.group(1)))
+                cod_ids.append(int(match[1]))
         return cod_ids
 
     def get_structure_by_id(self, cod_id: int, timeout: int = 600, **kwargs) -> Structure:
diff --git a/pymatgen/ext/matproj.py b/pymatgen/ext/matproj.py
index a7ccd0801b3..a7c4318a440 100644
--- a/pymatgen/ext/matproj.py
+++ b/pymatgen/ext/matproj.py
@@ -253,7 +253,7 @@ def get_initial_structures_by_material_id(
         response = self.request(f"materials/summary/{material_id}/?_fields={prop}")
         structures = response[0][prop]
         if conventional_unit_cell:
-            return [SpacegroupAnalyzer(s).get_conventional_standard_structure() for s in structures]  # type: ignore
+            return [SpacegroupAnalyzer(s).get_conventional_standard_structure() for s in structures]
         return structures
 
     def get_entries(
diff --git a/pymatgen/ext/matproj_legacy.py b/pymatgen/ext/matproj_legacy.py
index 62fc26dd9b0..26b28e3ed42 100644
--- a/pymatgen/ext/matproj_legacy.py
+++ b/pymatgen/ext/matproj_legacy.py
@@ -1014,8 +1014,8 @@ def query(
                     break
                 except MPRestError as exc:
                     if match := re.search(r"error status code (\d+)", str(exc)):
-                        if not match.group(1).startswith("5"):
-                            raise exc
+                        if not match[1].startswith("5"):
+                            raise
                         n_tries += 1
                         print(
                             "Unknown server error. Trying again in five "
@@ -1606,7 +1606,7 @@ def parse_sym(sym):
                 return [el.symbol for el in Element]
 
             if match := re.match(r"\{(.*)\}", sym):
-                return [s.strip() for s in match.group(1).split(",")]
+                return [s.strip() for s in match[1].split(",")]
             return [sym]
 
         def parse_tok(t):
diff --git a/pymatgen/ext/optimade.py b/pymatgen/ext/optimade.py
index 6fbd1d18a05..2f5c1345429 100644
--- a/pymatgen/ext/optimade.py
+++ b/pymatgen/ext/optimade.py
@@ -356,10 +356,10 @@ def get_snls_with_filter(
                 if structures:
                     all_snls[identifier] = structures
 
-            except Exception as exc:
+            except Exception:
                 # TODO: manually inspect failures to either (a) correct a bug or (b) raise more appropriate error
 
-                _logger.error(f"Could not retrieve required information from provider {identifier} and {url=}: {exc}")
+                _logger.exception(f"Could not retrieve required information from provider {identifier} and {url=}")
 
         return all_snls
 
@@ -520,8 +520,8 @@ def _parse_provider(self, provider: str, provider_url: str) -> dict[str, Provide
         try:
             url = urljoin(provider_url, "v1/links")
             provider_link_json = self._get_json(url)
-        except Exception as exc:
-            _logger.error(f"Failed to parse {url} when following links: {exc}")
+        except Exception:
+            _logger.exception(f"Failed to parse {url} when following links")
             return {}
 
         def _parse_provider_link(provider, provider_link_json):
diff --git a/pymatgen/io/abinit/abiobjects.py b/pymatgen/io/abinit/abiobjects.py
index 8be6d95af2d..e8f80107083 100644
--- a/pymatgen/io/abinit/abiobjects.py
+++ b/pymatgen/io/abinit/abiobjects.py
@@ -404,14 +404,14 @@ class Smearing(AbivarAble, MSONable):
     """
 
     # Map string_mode to occopt
-    _mode2occopt: ClassVar[dict[str, int]] = dict(
-        nosmearing=1,
-        fermi_dirac=3,
-        marzari4=4,
-        marzari5=5,
-        methfessel=6,
-        gaussian=7,
-    )
+    _mode2occopt: ClassVar[dict[str, int]] = {
+        "nosmearing": 1,
+        "fermi_dirac": 3,
+        "marzari4": 4,
+        "marzari5": 5,
+        "methfessel": 6,
+        "gaussian": 7,
+    }
 
     def __init__(self, occopt, tsmear):
         """
@@ -510,18 +510,18 @@ class ElectronsAlgorithm(dict, AbivarAble, MSONable):
     """Variables controlling the SCF/NSCF algorithm."""
 
     # None indicates that we use abinit defaults
-    _DEFAULT: ClassVar[dict[str, int | None]] = dict(
-        iprcell=None,
-        iscf=None,
-        diemac=None,
-        diemix=None,
-        diemixmag=None,
-        dielam=None,
-        diegap=None,
-        dielng=None,
-        diecut=None,
-        nstep=50,
-    )
+    _DEFAULT: ClassVar[dict[str, int | None]] = {
+        "iprcell": None,
+        "iscf": None,
+        "diemac": None,
+        "diemix": None,
+        "diemixmag": None,
+        "dielam": None,
+        "diegap": None,
+        "dielng": None,
+        "diecut": None,
+        "nstep": 50,
+    }
 
     def __init__(self, *args, **kwargs):
         """
@@ -1035,17 +1035,17 @@ class RelaxationMethod(AbivarAble, MSONable):
     The set of variables are constructed in to_abivars depending on ionmov and optcell.
     """
 
-    _default_vars: ClassVar[dict[str, Any]] = dict(
-        ionmov=MANDATORY,
-        optcell=MANDATORY,
-        ntime=80,
-        dilatmx=1.05,
-        ecutsm=0.5,
-        strfact=None,
-        tolmxf=None,
-        strtarget=None,
-        atoms_constraints={},  # Constraints are stored in a dictionary. {} means if no constraint is enforced.
-    )
+    _default_vars: ClassVar[dict[str, Any]] = {
+        "ionmov": MANDATORY,
+        "optcell": MANDATORY,
+        "ntime": 80,
+        "dilatmx": 1.05,
+        "ecutsm": 0.5,
+        "strfact": None,
+        "tolmxf": None,
+        "strtarget": None,
+        "atoms_constraints": {},  # Constraints are stored in a dictionary. {} means if no constraint is enforced.
+    }
 
     IONMOV_DEFAULT = 3
     OPTCELL_DEFAULT = 2
@@ -1337,14 +1337,14 @@ class Screening(AbivarAble):
     """
 
     # Approximations used for W
-    _WTYPES: ClassVar[dict[str, int]] = dict(RPA=0)
+    _WTYPES: ClassVar[dict[str, int]] = {"RPA": 0}
 
     # Self-consistency modes
-    _SC_MODES: ClassVar[dict[str, int]] = dict(
-        one_shot=0,
-        energy_only=1,
-        wavefunctions=2,
-    )
+    _SC_MODES: ClassVar[dict[str, int]] = {
+        "one_shot": 0,
+        "energy_only": 1,
+        "wavefunctions": 2,
+    }
 
     def __init__(
         self,
@@ -1428,20 +1428,20 @@ def to_abivars(self):
 class SelfEnergy(AbivarAble):
     """Define the parameters used for the computation of the self-energy."""
 
-    _SIGMA_TYPES: ClassVar[dict[str, int]] = dict(
-        gw=0,
-        hartree_fock=5,
-        sex=6,
-        cohsex=7,
-        model_gw_ppm=8,
-        model_gw_cd=9,
-    )
+    _SIGMA_TYPES: ClassVar[dict[str, int]] = {
+        "gw": 0,
+        "hartree_fock": 5,
+        "sex": 6,
+        "cohsex": 7,
+        "model_gw_ppm": 8,
+        "model_gw_cd": 9,
+    }
 
-    _SC_MODES: ClassVar[dict[str, int]] = dict(
-        one_shot=0,
-        energy_only=1,
-        wavefunctions=2,
-    )
+    _SC_MODES: ClassVar[dict[str, int]] = {
+        "one_shot": 0,
+        "energy_only": 1,
+        "wavefunctions": 2,
+    }
 
     def __init__(
         self,
@@ -1553,7 +1553,7 @@ def to_abivars(self):
 
         # ppmodel variables
         if self.use_ppmodel:
-            abivars.update(self.ppmodel.to_abivars())
+            abivars |= self.ppmodel.to_abivars()
 
         return abivars
 
@@ -1562,18 +1562,18 @@ class ExcHamiltonian(AbivarAble):
     """Contain parameters for the solution of the Bethe-Salpeter equation."""
 
     # Types of excitonic Hamiltonian.
-    _EXC_TYPES: ClassVar[dict[str, int]] = dict(
-        TDA=0,  # Tamm-Dancoff approximation.
-        coupling=1,  # Calculation with coupling.
-    )
+    _EXC_TYPES: ClassVar[dict[str, int]] = {
+        "TDA": 0,  # Tamm-Dancoff approximation.
+        "coupling": 1,  # Calculation with coupling.
+    }
 
     # Algorithms used to compute the macroscopic dielectric function
     # and/or the exciton wavefunctions.
-    _ALGO2VAR: ClassVar[dict[str, int]] = dict(
-        direct_diago=1,
-        haydock=2,
-        cg=3,
-    )
+    _ALGO2VAR: ClassVar[dict[str, int]] = {
+        "direct_diago": 1,
+        "haydock": 2,
+        "cg": 3,
+    }
 
     # Options specifying the treatment of the Coulomb term.
     _COULOMB_MODES = ("diago", "full", "model_df")
diff --git a/pymatgen/io/abinit/abitimer.py b/pymatgen/io/abinit/abitimer.py
index 3f034c307fb..0505b03bdac 100644
--- a/pymatgen/io/abinit/abitimer.py
+++ b/pymatgen/io/abinit/abitimer.py
@@ -653,10 +653,7 @@ def ncpus(self):
 
     def get_section(self, section_name):
         """Return section associated to `section_name`."""
-        try:
-            idx = self.section_names.index(section_name)
-        except Exception:
-            raise
+        idx = self.section_names.index(section_name)
         sect = self.sections[idx]
         assert sect.name == section_name
         return sect
@@ -721,7 +718,7 @@ def get_values(self, keys):
             values.append([sec.__dict__[key] for sec in self.sections])
         return values
 
-    def names_and_values(self, key, minval=None, minfract=None, sorted=True):
+    def names_and_values(self, key, minval=None, minfract=None, sorted=True):  # noqa: A002
         """Select the entries whose value[key] is >= minval or whose fraction[key] is >= minfract
         Return the names of the sections and the corresponding values.
         """
diff --git a/pymatgen/io/abinit/inputs.py b/pymatgen/io/abinit/inputs.py
index cce399da66e..9b7c06940fa 100644
--- a/pymatgen/io/abinit/inputs.py
+++ b/pymatgen/io/abinit/inputs.py
@@ -1097,7 +1097,7 @@ def from_inputs(cls, inputs: list[BasicAbinitInput]) -> Self:
         return multi
 
     @classmethod
-    def replicate_input(cls, input, ndtset):
+    def replicate_input(cls, input, ndtset):  # noqa: A002
         """Construct a multidataset with ndtset from the BasicAbinitInput input."""
         multi = cls(input.structure, input.pseudos, ndtset=ndtset)
 
diff --git a/pymatgen/io/abinit/netcdf.py b/pymatgen/io/abinit/netcdf.py
index 92e06620ea3..ab7aea8074a 100644
--- a/pymatgen/io/abinit/netcdf.py
+++ b/pymatgen/io/abinit/netcdf.py
@@ -101,7 +101,7 @@ def __enter__(self) -> Self:
         """Activated when used in the with statement."""
         return self
 
-    def __exit__(self, type, value, traceback):
+    def __exit__(self, type, value, traceback):  # noqa: A002
         """Activated at the end of the with statement. It automatically closes the file."""
         self.rootgrp.close()
 
@@ -315,7 +315,7 @@ def structure_from_ncdata(ncdata, site_properties=None, cls=Structure):
 
     znucl_type = ncdata.read_value("atomic_numbers")
 
-    # type_atom[0:natom] --> index Between 1 and number of atom species
+    # type_atom[:natom] --> index Between 1 and number of atom species
     type_atom = ncdata.read_value("atom_species")
 
     # Fortran to C index and float --> int conversion.
@@ -446,7 +446,7 @@ def __init__(self, name, doc, etsf_name=None):
     ),
     # _H(type(pawrhoij_type), allocatable :: pawrhoij(:) ! EVOLVING variable, only for paw
 )
-_HDR_VARIABLES = {h.name: h for h in _HDR_VARIABLES}  # type: ignore
+_HDR_VARIABLES = {h.name: h for h in _HDR_VARIABLES}  # type: ignore[assignment]
 
 
 class AbinitHeader(AttrDict):
diff --git a/pymatgen/io/abinit/pseudos.py b/pymatgen/io/abinit/pseudos.py
index a0b3f2b71dd..3934d727294 100644
--- a/pymatgen/io/abinit/pseudos.py
+++ b/pymatgen/io/abinit/pseudos.py
@@ -666,20 +666,20 @@ def _int_from_str(string):
 class NcAbinitHeader(AbinitHeader):
     """The abinit header found in the NC pseudopotential files."""
 
-    _VARS: ClassVar[dict[str, tuple]] = dict(
-        zatom=(None, _int_from_str),
-        zion=(None, float),
-        pspdat=(None, float),
-        pspcod=(None, int),
-        pspxc=(None, int),
-        lmax=(None, int),
-        lloc=(None, int),
-        r2well=(None, float),
-        mmax=(None, float),
-        rchrg=(0.0, float),
-        fchrg=(0.0, float),
-        qchrg=(0.0, float),
-    )
+    _VARS: ClassVar[dict[str, tuple]] = {
+        "zatom": (None, _int_from_str),
+        "zion": (None, float),
+        "pspdat": (None, float),
+        "pspcod": (None, int),
+        "pspxc": (None, int),
+        "lmax": (None, int),
+        "lloc": (None, int),
+        "r2well": (None, float),
+        "mmax": (None, float),
+        "rchrg": (0.0, float),
+        "fchrg": (0.0, float),
+        "qchrg": (0.0, float),
+    }
 
     def __init__(self, summary, **kwargs):
         super().__init__()
@@ -857,26 +857,26 @@ def tm_header(filename, ppdesc):
 class PawAbinitHeader(AbinitHeader):
     """The abinit header found in the PAW pseudopotential files."""
 
-    _VARS: ClassVar[dict[str, tuple]] = dict(
-        zatom=(None, _int_from_str),
-        zion=(None, float),
-        pspdat=(None, float),
-        pspcod=(None, int),
-        pspxc=(None, int),
-        lmax=(None, int),
-        lloc=(None, int),
-        mmax=(None, int),
-        r2well=(None, float),
-        pspfmt=(None, str),
-        creatorID=(None, int),
-        basis_size=(None, int),
-        lmn_size=(None, int),
-        orbitals=(None, list),
-        number_of_meshes=(None, int),
-        r_cut=(None, float),  # r_cut(PAW) in the header
-        shape_type=(None, int),
-        rshape=(None, float),
-    )
+    _VARS: ClassVar[dict[str, tuple]] = {
+        "zatom": (None, _int_from_str),
+        "zion": (None, float),
+        "pspdat": (None, float),
+        "pspcod": (None, int),
+        "pspxc": (None, int),
+        "lmax": (None, int),
+        "lloc": (None, int),
+        "mmax": (None, int),
+        "r2well": (None, float),
+        "pspfmt": (None, str),
+        "creatorID": (None, int),
+        "basis_size": (None, int),
+        "lmn_size": (None, int),
+        "orbitals": (None, list),
+        "number_of_meshes": (None, int),
+        "r_cut": (None, float),  # r_cut(PAW) in the header
+        "shape_type": (None, int),
+        "rshape": (None, float),
+    }
 
     def __init__(self, summary, **kwargs):
         super().__init__()
diff --git a/pymatgen/io/adf.py b/pymatgen/io/adf.py
index e302530505c..557fb94507e 100644
--- a/pymatgen/io/adf.py
+++ b/pymatgen/io/adf.py
@@ -93,7 +93,7 @@ def __init__(self, name, options=None, subkeys=None):
         if len(self.subkeys) > 0:
             for k in subkeys:
                 if not isinstance(k, AdfKey):
-                    raise ValueError("Not all subkeys are ``AdfKey`` objects!")
+                    raise TypeError("Not all subkeys are ``AdfKey`` objects!")
         self._sized_op = None
         if len(self.options) > 0:
             self._sized_op = isinstance(self.options[0], (list, tuple))
@@ -168,7 +168,7 @@ def has_subkey(self, subkey: str | AdfKey) -> bool:
         elif isinstance(subkey, AdfKey):
             key = subkey.key
         else:
-            raise ValueError("The subkey should be an AdfKey or a string!")
+            raise TypeError("The subkey should be an AdfKey or a string!")
         return len(self.subkeys) > 0 and key in (k.key for k in self.subkeys)
 
     def add_subkey(self, subkey):
@@ -370,13 +370,13 @@ class AdfTask(MSONable):
         ADF does not support calculating force/gradient.
     """
 
-    operations: ClassVar[dict[str, str]] = dict(
-        energy="Evaluate the single point energy.",
-        optimize="Minimize the energy by varying the molecular structure.",
-        frequencies="Compute second derivatives and print out an analysis of molecular vibrations.",
-        freq="Same as frequencies.",
-        numerical_frequencies="Compute molecular frequencies using numerical method.",
-    )
+    operations: ClassVar[dict[str, str]] = {
+        "energy": "Evaluate the single point energy.",
+        "optimize": "Minimize the energy by varying the molecular structure.",
+        "frequencies": "Compute second derivatives and print out an analysis of molecular vibrations.",
+        "freq": "Same as frequencies.",
+        "numerical_frequencies": "Compute molecular frequencies using numerical method.",
+    }
 
     def __init__(
         self,
@@ -474,7 +474,7 @@ def __str__(self):
         out += "\n"
         for block_key in self.other_directives:
             if not isinstance(block_key, AdfKey):
-                raise ValueError(f"{block_key} is not an AdfKey!")
+                raise TypeError(f"{block_key} is not an AdfKey!")
             out += str(block_key) + "\n"
         return out
 
@@ -663,19 +663,19 @@ def _parse_logfile(self, logfile):
             for line in file:
                 if match := error_patt.search(line):
                     self.is_failed = True
-                    self.error = match.group(1)
+                    self.error = match[1]
                     break
 
                 if self.run_type is None:
                     if match := run_type_patt.search(line):
-                        if match.group(1) == "FREQUENCIES":
+                        if match[1] == "FREQUENCIES":
                             self.freq_type = "Numerical"
                             self.run_type = "NumericalFreq"
-                        elif match.group(1) == "GEOMETRY OPTIMIZATION":
+                        elif match[1] == "GEOMETRY OPTIMIZATION":
                             self.run_type = "GeometryOptimization"
-                        elif match.group(1) == "CREATE":
+                        elif match[1] == "CREATE":
                             self.run_type = None
-                        elif match.group(1) == "SINGLE POINT":
+                        elif match[1] == "SINGLE POINT":
                             self.run_type = "SinglePoint"
                         else:
                             raise AdfOutputError("Undefined Runtype!")
@@ -684,12 +684,12 @@ def _parse_logfile(self, logfile):
                     if match := coord_patt.search(line):
                         sites.append([match.groups()[0], list(map(float, match.groups()[2:]))])
                     elif match := final_energy_patt.search(line):
-                        self.final_energy = float(match.group(1))
+                        self.final_energy = float(match[1])
                         self.final_structure = self._sites_to_mol(sites)
 
                 elif self.run_type == "GeometryOptimization":
                     if match := cycle_patt.search(line):
-                        cycle = int(match.group(1))
+                        cycle = int(match[1])
                         if cycle <= 0:
                             raise AdfOutputError(f"Wrong {cycle=}")
                         if cycle > last_cycle:
@@ -701,14 +701,14 @@ def _parse_logfile(self, logfile):
                         if match := coord_patt.search(line):
                             sites.append([match.groups()[1], list(map(float, match.groups()[2:]))])
                         elif match := energy_patt.search(line):
-                            self.energies.append(float(match.group(1)))
+                            self.energies.append(float(match[1]))
                             mol = self._sites_to_mol(sites)
                             self.structures.append(mol)
                             parse_cycle = False
                             sites = []
                     elif parse_final:
                         if match := final_energy_patt.search(line):
-                            self.final_energy = float(match.group(1))
+                            self.final_energy = float(match[1])
 
                 elif self.run_type == "NumericalFreq":
                     break
@@ -759,7 +759,7 @@ def _parse_adf_output(self):
                         if match := coord_on_patt.search(line):
                             parse_coord = True
                     elif match := coord_patt.search(line):
-                        sites.append([match.group(2), list(map(float, match.groups()[2:5]))])
+                        sites.append([match[2], list(map(float, match.groups()[2:5]))])
                         n_strike += 1
                     elif n_strike > 0:
                         find_structure = False
@@ -789,12 +789,12 @@ def _parse_adf_output(self):
                             self.normal_modes.append([])
 
                 elif parse_mode and (match := mode_patt.search(line)):
-                    v = list(chunks(map(float, match.group(3).split()), 3))
+                    v = list(chunks(map(float, match[3].split()), 3))
                     if len(v) != n_next:
                         raise AdfOutputError("Odd Error!")
                     for i, k in enumerate(range(-n_next, 0)):
                         self.normal_modes[k].extend(v[i])
-                    if int(match.group(1)) == n_atoms:
+                    if int(match[1]) == n_atoms:
                         parse_freq = True
                         parse_mode = False
         if isinstance(self.final_structure, list):
diff --git a/pymatgen/io/aims/parsers.py b/pymatgen/io/aims/parsers.py
index f06f1307893..b1ea80e7a46 100644
--- a/pymatgen/io/aims/parsers.py
+++ b/pymatgen/io/aims/parsers.py
@@ -105,7 +105,7 @@ def search_for_all(self, key: str, line_start: int = 0, line_end: int = -1) -> l
                 line_index.append(ll + line_start)
         return line_index
 
-    def parse_scalar(self, property: str) -> float | None:
+    def parse_scalar(self, property: str) -> float | None:  # noqa: A002
         """Parse a scalar property from the chunk.
 
         Args:
diff --git a/pymatgen/io/aims/sets/base.py b/pymatgen/io/aims/sets/base.py
index b868a8621d8..633f65b0f41 100644
--- a/pymatgen/io/aims/sets/base.py
+++ b/pymatgen/io/aims/sets/base.py
@@ -20,7 +20,8 @@
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
-    from pathlib import Path
+
+    from pymatgen.util.typing import PathLike
 
 TMPDIR_NAME: str = "tmpdir"
 OUTPUT_FILE_NAME: str = "aims.out"
@@ -133,7 +134,11 @@ def set_parameters(self, *args, **kwargs) -> dict[str, Any]:
 
         return self._parameters
 
-    def remove_parameters(self, keys: Iterable[str] | str, strict: bool = True) -> dict[str, Any]:
+    def remove_parameters(
+        self,
+        keys: Iterable[str] | str,
+        strict: bool = True,
+    ) -> dict[str, Any]:
         """Remove the aims parameters listed in keys.
 
         This removes the aims variables from the parameters object.
@@ -190,10 +195,10 @@ class AimsInputGenerator(InputGenerator):
     user_params: dict[str, Any] = field(default_factory=dict)
     user_kpoints_settings: dict[str, Any] = field(default_factory=dict)
 
-    def get_input_set(  # type: ignore
+    def get_input_set(
         self,
         structure: Structure | Molecule | None = None,
-        prev_dir: str | Path | None = None,
+        prev_dir: PathLike | None = None,
         properties: list[str] | None = None,
     ) -> AimsInputSet:
         """Generate an AimsInputSet object.
@@ -221,7 +226,7 @@ def get_input_set(  # type: ignore
 
     @staticmethod
     def _read_previous(
-        prev_dir: str | Path | None = None,
+        prev_dir: PathLike | None = None,
     ) -> tuple[Structure | Molecule | None, dict[str, Any], dict[str, Any]]:
         """Read in previous results.
 
@@ -288,7 +293,9 @@ def _get_properties(
         return properties
 
     def _get_input_parameters(
-        self, structure: Structure | Molecule, prev_parameters: dict[str, Any] | None = None
+        self,
+        structure: Structure | Molecule,
+        prev_parameters: dict[str, Any] | None = None,
     ) -> dict[str, Any]:
         """Create the input parameters.
 
@@ -340,7 +347,11 @@ def _get_input_parameters(
 
         return parameters
 
-    def get_parameter_updates(self, structure: Structure | Molecule, prev_parameters: dict[str, Any]) -> dict[str, Any]:
+    def get_parameter_updates(
+        self,
+        structure: Structure | Molecule,
+        prev_parameters: dict[str, Any],
+    ) -> dict[str, Any]:
         """Update the parameters for a given calculation type.
 
         Args:
diff --git a/pymatgen/io/aims/sets/bs.py b/pymatgen/io/aims/sets/bs.py
index 7c1cafaa7ef..d59c4abc71a 100644
--- a/pymatgen/io/aims/sets/bs.py
+++ b/pymatgen/io/aims/sets/bs.py
@@ -83,7 +83,7 @@ def get_parameter_updates(
             dict: The updated for the parameters for the output section of FHI-aims
         """
         if isinstance(structure, Molecule):
-            raise ValueError("BandStructures can not be made for non-periodic systems")
+            raise ValueError("BandStructures can not be made for non-periodic systems")  # noqa: TRY004
 
         updated_outputs = prev_parameters.get("output", [])
         updated_outputs += prepare_band_input(structure, self.k_point_density)
diff --git a/pymatgen/io/babel.py b/pymatgen/io/babel.py
index b8326bd01e6..0d0e19871c4 100644
--- a/pymatgen/io/babel.py
+++ b/pymatgen/io/babel.py
@@ -84,7 +84,7 @@ def __init__(self, mol: Molecule | openbabel.OBMol | pybel.Molecule) -> None:
         elif isinstance(mol, pybel.Molecule):
             self._ob_mol = mol.OBMol
         else:
-            raise ValueError(f"Unsupported input type {type(mol)}, must be Molecule, openbabel.OBMol or pybel.Molecule")
+            raise TypeError(f"Unsupported input type {type(mol)}, must be Molecule, openbabel.OBMol or pybel.Molecule")
 
     @property
     def pymatgen_mol(self) -> Molecule:
diff --git a/pymatgen/io/cif.py b/pymatgen/io/cif.py
index 728abf7967d..dfe81b4856e 100644
--- a/pymatgen/io/cif.py
+++ b/pymatgen/io/cif.py
@@ -42,7 +42,7 @@
 
 class CifBlock:
     """
-    Object for storing cif data. All data is stored in a single dictionary.
+    Object for storing CIF data. All data is stored in a single dictionary.
     Data inside loops are stored in lists in the data dictionary, and
     information on which keys are grouped together are stored in the loops
     attribute.
@@ -58,7 +58,7 @@ def __init__(
     ) -> None:
         """
         Args:
-            data: dict of data to go into the cif. Values should be convertible to string,
+            data: dict of data to go into the CIF. Values should be convertible to string,
                 or lists of these if the key is in a loop
             loops: list of lists of keys, grouped by which loop they should appear in
             header: name of the block (appears after the data_ on the first line).
@@ -77,7 +77,7 @@ def __getitem__(self, key: str) -> Any:
         return self.data[key]
 
     def __str__(self) -> str:
-        """Get the cif string for the data block."""
+        """Get the CIF string for the data block."""
         out = [f"data_{self.header}"]
         keys = list(self.data)
         written = []
@@ -199,7 +199,7 @@ def from_str(cls, string: str) -> Self:
 
         while deq:
             _str = deq.popleft()
-            # cif keys aren't in quotes, so show up as _str[0]
+            # CIF keys aren't in quotes, so show up as _str[0]
             if _str[0] == "_eof":
                 break
 
@@ -249,7 +249,7 @@ def __init__(
         """
         Args:
             data (dict): Of CifBlock objects.
-            orig_string (str): The original cif.
+            orig_string (str): The original CIF.
             comment (str): Comment.
         """
         self.data = data
@@ -372,13 +372,13 @@ def is_magcif_incommensurate() -> bool:
         self._site_tolerance = site_tolerance
         self._frac_tolerance = frac_tolerance
 
-        # Read cif file
+        # Read CIF file
         if isinstance(filename, (str, Path)):
             self._cif = CifFile.from_file(filename)
         elif isinstance(filename, StringIO):
             self._cif = CifFile.from_str(filename.read())
         else:
-            raise RuntimeError("Unsupported file format.")
+            raise TypeError("Unsupported file format.")
 
         # Options related to checking CIFs for missing elements
         # or incorrect stoichiometries
@@ -915,7 +915,7 @@ def _parse_symbol(self, sym: str) -> str | None:
         Returns:
             A string for the parsed symbol. None if no parsing was possible.
         """
-        # Common representations for elements/water in cif files
+        # Common representations for elements/water in CIF files
         # TODO: fix inconsistent handling of water
         special_syms = {
             "Hw": "H",
@@ -955,7 +955,7 @@ def _get_structure(
         symmetrized: bool,
         check_occu: bool = False,
     ) -> Structure | None:
-        """Generate structure from part of the cif."""
+        """Generate structure from part of the CIF."""
 
         def get_num_implicit_hydrogens(symbol: str) -> int:
             """Get number of implicit hydrogens."""
@@ -1142,7 +1142,7 @@ def get_matching_coord(
                 all_coords.extend(coords)
                 all_species.extend(len(coords) * [species])
                 all_magmoms.extend(_magmoms)
-                all_labels.extend(new_labels)  # type: ignore
+                all_labels.extend(new_labels)
 
             # Scale occupancies if necessary
             all_species_noedit = all_species.copy()  # save copy before scaling in case of check_occu=False, used below
@@ -1346,7 +1346,7 @@ def get_bibtex_string(self) -> str:
         # TODO: CIF specification supports multiple citations.
 
         for idx, data in enumerate(self._cif.data.values()):
-            # Convert to lower-case keys, some cif files inconsistent
+            # Convert to lower-case keys, some CIF files inconsistent
             _data = {k.lower(): v for k, v in data.data.items()}
 
             bibtex_entry = {}
@@ -1484,10 +1484,10 @@ def str2float(text: str) -> float:
         if isinstance(text, list) and len(text) == 1:
             return float(re.sub(r"\(.+\)*", "", text[0]))
 
-    except ValueError as exc:
+    except ValueError:
         if text.strip() == ".":
             return 0
-        raise exc
+        raise
     raise ValueError(f"{text!s} cannot be converted to float")
 
 
@@ -1508,7 +1508,7 @@ def __init__(
         Args:
             struct (Structure): structure to write.
             symprec (float): If not none, finds the symmetry of the structure
-                and writes the cif with symmetry information. Passes symprec
+                and writes the CIF with symmetry information. Passes symprec
                 to the SpacegroupAnalyzer. See also refine_struct.
             write_magmoms (bool): If True, will write magCIF file. Incompatible
                 with symprec
diff --git a/pymatgen/io/core.py b/pymatgen/io/core.py
index 4d723c138ed..1392e8a564e 100644
--- a/pymatgen/io/core.py
+++ b/pymatgen/io/core.py
@@ -37,7 +37,9 @@
 from monty.json import MSONable
 
 if TYPE_CHECKING:
-    from os import PathLike
+    from typing_extensions import Self
+
+    from pymatgen.util.typing import PathLike
 
 
 __author__ = "Ryan Kingsbury"
@@ -59,18 +61,20 @@ class InputFile(MSONable):
     to __init__ as attributes.
     """
 
+    def __str__(self) -> str:
+        return self.get_str()
+
     @abc.abstractmethod
     def get_str(self) -> str:
         """Return a string representation of an entire input file."""
 
-    def write_file(self, filename: str | PathLike) -> None:
+    def write_file(self, filename: PathLike) -> None:
         """Write the input file.
 
         Args:
             filename: The filename to output to, including path.
         """
-        filename = filename if isinstance(filename, Path) else Path(filename)
-        with zopen(filename, mode="wt") as file:
+        with zopen(Path(filename), mode="wt") as file:
             file.write(self.get_str())
 
     @classmethod
@@ -88,7 +92,7 @@ def from_str(cls, contents: str) -> None:
         raise NotImplementedError(f"from_str has not been implemented in {cls.__name__}")
 
     @classmethod
-    def from_file(cls, path: str | Path) -> None:
+    def from_file(cls, path: PathLike) -> None:
         """
         Creates an InputFile object from a file.
 
@@ -98,13 +102,9 @@ def from_file(cls, path: str | Path) -> None:
         Returns:
             InputFile
         """
-        filename = path if isinstance(path, Path) else Path(path)
-        with zopen(filename, mode="rt") as file:
+        with zopen(Path(path), mode="rt") as file:
             return cls.from_str(file.read())  # from_str not implemented
 
-    def __str__(self) -> str:
-        return self.get_str()
-
 
 class InputSet(MSONable, MutableMapping):
     """
@@ -120,9 +120,8 @@ class InputSet(MSONable, MutableMapping):
     is optional.
     """
 
-    def __init__(self, inputs: dict[str | Path, str | InputFile] | None = None, **kwargs):
-        """
-        Instantiate an InputSet.
+    def __init__(self, inputs: dict[PathLike, str | InputFile] | None = None, **kwargs) -> None:
+        """Instantiate an InputSet.
 
         Args:
             inputs: The core mapping of filename: file contents that defines the InputSet data.
@@ -139,12 +138,12 @@ def __init__(self, inputs: dict[str | Path, str | InputFile] | None = None, **kw
         self.__dict__.update(**kwargs)
 
     def __getattr__(self, key):
-        # allow accessing keys as attributes
+        """Allow accessing keys as attributes."""
         if key in self._kwargs:
             return self.get(key)
         raise AttributeError(f"'{type(self).__name__}' object has no attribute {key!r}")
 
-    def __copy__(self) -> InputSet:
+    def __copy__(self) -> Self:
         cls = type(self)
         new_instance = cls.__new__(cls)
 
@@ -153,7 +152,7 @@ def __copy__(self) -> InputSet:
 
         return new_instance
 
-    def __deepcopy__(self, memo: dict[int, InputSet]) -> InputSet:
+    def __deepcopy__(self, memo: dict[int, InputSet]) -> Self:
         cls = type(self)
         new_instance = cls.__new__(cls)
         memo[id(self)] = new_instance
@@ -166,26 +165,26 @@ def __deepcopy__(self, memo: dict[int, InputSet]) -> InputSet:
     def __len__(self) -> int:
         return len(self.inputs)
 
-    def __iter__(self) -> Iterator[str | Path]:
+    def __iter__(self) -> Iterator[PathLike]:
         return iter(self.inputs)
 
-    def __getitem__(self, key: str | Path) -> str | InputFile | slice:
+    def __getitem__(self, key: PathLike) -> str | InputFile | slice:
         return self.inputs[key]
 
-    def __setitem__(self, key: str | Path, value: str | InputFile) -> None:
+    def __setitem__(self, key: PathLike, value: str | InputFile) -> None:
         self.inputs[key] = value
 
-    def __delitem__(self, key: str | Path) -> None:
+    def __delitem__(self, key: PathLike) -> None:
         del self.inputs[key]
 
     def write_input(
         self,
-        directory: str | Path,
+        directory: PathLike,
         make_dir: bool = True,
         overwrite: bool = True,
         zip_inputs: bool = False,
-    ):
-        """Write Inputs to one or more files.
+    ) -> None:
+        """Write inputs to one or more files.
 
         Args:
             directory: Directory to write input files to
@@ -226,7 +225,7 @@ def write_input(
                         pass
 
     @classmethod
-    def from_directory(cls, directory: str | Path) -> None:
+    def from_directory(cls, directory: PathLike) -> None:
         """
         Construct an InputSet from a directory of one or more files.
 
@@ -261,4 +260,4 @@ def get_input_set(self, *args, **kwargs):
 
 
 class ParseError(SyntaxError):
-    """This exception indicates a problem was encountered during parsing due to unexpected formatting."""
+    """Indicate a problem was encountered during parsing due to unexpected formatting."""
diff --git a/pymatgen/io/cp2k/utils.py b/pymatgen/io/cp2k/utils.py
index 6fd1f7f33e2..d82beca9c64 100644
--- a/pymatgen/io/cp2k/utils.py
+++ b/pymatgen/io/cp2k/utils.py
@@ -50,7 +50,7 @@ def postprocessor(data: str) -> str | float | bool | None:
     return data
 
 
-def preprocessor(data: str, dir: str = ".") -> str:
+def preprocessor(data: str, dir: str = ".") -> str:  # noqa: A002
     """
     Cp2k contains internal preprocessor flags that are evaluated before execution. This helper
     function recognizes those preprocessor flags and replaces them with an equivalent cp2k input
diff --git a/pymatgen/io/cssr.py b/pymatgen/io/cssr.py
index 2db58b08a3d..97631f3bf28 100644
--- a/pymatgen/io/cssr.py
+++ b/pymatgen/io/cssr.py
@@ -80,8 +80,8 @@ def from_str(cls, string: str) -> Self:
         sp, coords = [], []
         for line in lines[4:]:
             if match := re.match(r"\d+\s+(\w+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)", line.strip()):
-                sp.append(match.group(1))
-                coords.append([float(match.group(i)) for i in range(2, 5)])
+                sp.append(match[1])
+                coords.append([float(match[i]) for i in range(2, 5)])
         return cls(Structure(lattice, sp, coords))
 
     @classmethod
diff --git a/pymatgen/io/feff/inputs.py b/pymatgen/io/feff/inputs.py
index 5ec7be0b45b..1d02ea6b650 100644
--- a/pymatgen/io/feff/inputs.py
+++ b/pymatgen/io/feff/inputs.py
@@ -193,7 +193,7 @@ def __init__(
             self.periodic = False
             self.space_number = self.space_group = None
         else:
-            raise ValueError("'struct' argument must be a Structure or Molecule!")
+            raise TypeError("'struct' argument must be a Structure or Molecule!")
         self.comment = comment or "None given"
 
     @classmethod
diff --git a/pymatgen/io/gaussian.py b/pymatgen/io/gaussian.py
index f423d218334..5372aa106bb 100644
--- a/pymatgen/io/gaussian.py
+++ b/pymatgen/io/gaussian.py
@@ -62,17 +62,17 @@ def read_route_line(route):
 
         for tok in route.split():
             if match := scrf_patt.match(tok):
-                route_params[match.group(1)] = match.group(2)
+                route_params[match[1]] = match[2]
             elif tok.upper() in ["#", "#N", "#P", "#T"]:
                 # does not store # in route to avoid error in input
                 dieze_tag = "#N" if tok == "#" else tok
                 continue
             elif match := re.match(multi_params_patt, tok.strip("#")):
                 pars = {}
-                for par in match.group(2).split(","):
+                for par in match[2].split(","):
                     p = par.split("=")
                     pars[p[0]] = None if len(p) == 1 else p[1]
-                route_params[match.group(1)] = pars
+                route_params[match[1]] = pars
             else:
                 d = tok.strip("#").split("=")
                 route_params[d[0]] = None if len(d) == 1 else d[1]
@@ -178,7 +178,7 @@ def _parse_coords(coord_lines):
         var_pattern = re.compile(r"^([A-Za-z]+\S*)[\s=,]+([\d\-\.]+)$")
         for line in coord_lines:
             if match := var_pattern.match(line.strip()):
-                paras[match.group(1).strip("=")] = float(match.group(2))
+                paras[match[1].strip("=")] = float(match[2])
 
         species = []
         coords = []
@@ -191,7 +191,7 @@ def _parse_coords(coord_lines):
                 break
             if (not zmode) and GaussianInput._xyz_patt.match(line):
                 match = GaussianInput._xyz_patt.match(line)
-                species.append(match.group(1))
+                species.append(match[1])
                 tokens = re.split(r"[,\s]+", line.strip())
                 if len(tokens) > 4:
                     coords.append([float(i) for i in tokens[2:5]])
@@ -295,7 +295,7 @@ def from_str(cls, contents: str) -> Self:
             if link0_patt.match(line):
                 match = link0_patt.match(line)
                 assert match is not None
-                link0_dict[match.group(1).strip("=")] = match.group(2)
+                link0_dict[match[1].strip("=")] = match[2]
 
         route_patt = re.compile(r"^#[sSpPnN]*.*")
         route = ""
@@ -672,7 +672,7 @@ def _parse(self, filename):
                         parse_stage = 1
                     elif link0_patt.match(line):
                         match = link0_patt.match(line)
-                        self.link0[match.group(1)] = match.group(2)
+                        self.link0[match[1]] = match[2]
                     elif route_patt.search(line) or route_line != "":
                         if set(line.strip()) == {"-"}:
                             params = read_route_line(route_line)
@@ -692,8 +692,8 @@ def _parse(self, filename):
                         self.title = line.strip()
                     elif charge_mul_patt.search(line):
                         match = charge_mul_patt.search(line)
-                        self.charge = int(match.group(1))
-                        self.spin_multiplicity = int(match.group(2))
+                        self.charge = int(match[1])
+                        self.spin_multiplicity = int(match[2])
                         parse_stage = 2
                 elif parse_stage == 2:
                     if self.is_pcm:
@@ -701,11 +701,11 @@ def _parse(self, filename):
 
                     if "freq" in route_lower and thermo_patt.search(line):
                         match = thermo_patt.search(line)
-                        if match.group(1) == "Zero-point":
-                            self.corrections["Zero-point"] = float(match.group(3))
+                        if match[1] == "Zero-point":
+                            self.corrections["Zero-point"] = float(match[3])
                         else:
-                            key = match.group(2).replace(" to ", "")
-                            self.corrections[key] = float(match.group(3))
+                            key = match[2].replace(" to ", "")
+                            self.corrections[key] = float(match[3])
 
                     if read_coord:
                         [file.readline() for i in range(3)]
@@ -751,7 +751,7 @@ def _parse(self, filename):
                     # read molecular orbital coefficients
                     if (not num_basis_found) and num_basis_func_patt.search(line):
                         match = num_basis_func_patt.search(line)
-                        self.num_basis_func = int(match.group(1))
+                        self.num_basis_func = int(match[1])
                         num_basis_found = True
                     elif read_mo:
                         # build a matrix with all coefficients
@@ -775,12 +775,12 @@ def _parse(self, filename):
 
                                     # identify atom and OA labels
                                     match = mo_coeff_name_patt.search(line)
-                                    if match.group(1).strip() != "":
-                                        atom_idx = int(match.group(2)) - 1
-                                        # atname = m.group(3)
-                                        self.atom_basis_labels.append([match.group(4)])
+                                    if match[1].strip() != "":
+                                        atom_idx = int(match[2]) - 1
+                                        # atname = match[3]
+                                        self.atom_basis_labels.append([match[4]])
                                     else:
-                                        self.atom_basis_labels[atom_idx].append(match.group(4))
+                                        self.atom_basis_labels[atom_idx].append(match[4])
 
                                     # MO coefficients
                                     coeffs = [float(c) for c in float_patt.findall(line)]
@@ -892,7 +892,7 @@ def _parse(self, filename):
 
                     elif termination_patt.search(line):
                         match = termination_patt.search(line)
-                        if match.group(1) == "Normal":
+                        if match[1] == "Normal":
                             self.properly_terminated = True
                             terminated = True
                     elif error_patt.search(line):
@@ -901,10 +901,10 @@ def _parse(self, filename):
                             "Convergence failure": "SCF convergence error",
                         }
                         match = error_patt.search(line)
-                        self.errors.append(error_defs[match.group(1)])
+                        self.errors.append(error_defs[match[1]])
                     elif num_elec_patt.search(line):
                         match = num_elec_patt.search(line)
-                        self.electrons = (int(match.group(1)), int(match.group(2)))
+                        self.electrons = (int(match[1]), int(match[2]))
                     elif (not self.is_pcm) and pcm_patt.search(line):
                         self.is_pcm = True
                         self.pcm = {}
@@ -912,13 +912,13 @@ def _parse(self, filename):
                         self.stationary_type = "Saddle"
                     elif mp2_patt.search(line):
                         match = mp2_patt.search(line)
-                        self.energies.append(float(match.group(1).replace("D", "E")))
+                        self.energies.append(float(match[1].replace("D", "E")))
                     elif oniom_patt.search(line):
                         match = oniom_patt.matcher(line)
-                        self.energies.append(float(match.group(1)))
+                        self.energies.append(float(match[1]))
                     elif scf_patt.search(line):
                         match = scf_patt.search(line)
-                        self.energies.append(float(match.group(1)))
+                        self.energies.append(float(match[1]))
                     elif std_orientation_patt.search(line):
                         standard_orientation = True
                         geom_orientation = "standard"
@@ -945,7 +945,7 @@ def _parse(self, filename):
                         parse_forces = True
                     elif freq_on_patt.search(line):
                         parse_freq = True
-                        _ = [file.readline() for _i in range(3)]
+                        _ = [file.readline() for _ in range(3)]
                     elif mo_coeff_patt.search(line):
                         if "Alpha" in line:
                             self.is_spin = True
@@ -976,7 +976,7 @@ def _parse(self, filename):
                             for line in mulliken_txt:
                                 if mulliken_charge_patt.search(line):
                                     match = mulliken_charge_patt.search(line)
-                                    dic = {int(match.group(1)): [match.group(2), float(match.group(3))]}
+                                    dic = {int(match[1]): [match[2], float(match[3])]}
                                     mulliken_charges.update(dic)
                             read_mulliken = False
                             self.Mulliken_charges = mulliken_charges
@@ -1031,13 +1031,13 @@ def _check_pcm(self, line):
 
         if energy_patt.search(line):
             match = energy_patt.search(line)
-            self.pcm[f"{match.group(1)} energy"] = float(match.group(2))
+            self.pcm[f"{match[1]} energy"] = float(match[2])
         elif total_patt.search(line):
             match = total_patt.search(line)
-            self.pcm["Total energy"] = float(match.group(1))
+            self.pcm["Total energy"] = float(match[1])
         elif parameter_patt.search(line):
             match = parameter_patt.search(line)
-            self.pcm[match.group(1)] = float(match.group(2))
+            self.pcm[match[1]] = float(match[2])
 
     def as_dict(self):
         """JSON-serializable dict representation."""
diff --git a/pymatgen/io/lammps/data.py b/pymatgen/io/lammps/data.py
index 72e248232f0..69d9d834853 100644
--- a/pymatgen/io/lammps/data.py
+++ b/pymatgen/io/lammps/data.py
@@ -399,15 +399,15 @@ def map_charges(q) -> str:
         coeffs: dict[str, dict] = {}
         for style, types in coeffs_data_type.items():
             coeffs[style] = {}
-            for type, formatter in types.items():
-                coeffs[style][type] = {}
-                for coeff, datatype in formatter.items():  # type: ignore
+            for typ, formatter in types.items():
+                coeffs[style][typ] = {}
+                for coeff, datatype in formatter.items():  # type: ignore[attr-defined]
                     if datatype == "int_format":
-                        coeffs[style][type][coeff] = int_format
+                        coeffs[style][typ][coeff] = int_format
                     elif datatype == "float_format_2":
-                        coeffs[style][type][coeff] = float_format_2
+                        coeffs[style][typ][coeff] = float_format_2
                     else:
-                        coeffs[style][type][coeff] = float_format
+                        coeffs[style][typ][coeff] = float_format
 
         section_template = "{kw}\n\n{df}\n"
         parts = []
@@ -830,7 +830,7 @@ def from_structure(
             velos = np.array(struct.site_properties["velocities"])
             rot = SymmOp.from_rotation_and_translation(symm_op.rotation_matrix)
             rot_velos = rot.operate_multi(velos)
-            site_properties["velocities"] = rot_velos  # type: ignore
+            site_properties["velocities"] = rot_velos
         boxed_s = Structure(
             box.to_lattice(),
             struct.species,
diff --git a/pymatgen/io/lammps/inputs.py b/pymatgen/io/lammps/inputs.py
index 9153321d152..565feea80bf 100644
--- a/pymatgen/io/lammps/inputs.py
+++ b/pymatgen/io/lammps/inputs.py
@@ -934,9 +934,9 @@ class LammpsTemplateGen(TemplateInputGen):
     See pymatgen.io.template.py for additional documentation of this method.
     """
 
-    def get_input_set(  # type: ignore
+    def get_input_set(  # type: ignore[override]
         self,
-        script_template: str | Path,
+        script_template: PathLike,
         settings: dict | None = None,
         script_filename: str = "in.lammps",
         data: LammpsData | CombinedData | None = None,
@@ -974,7 +974,7 @@ def write_lammps_inputs(
     **kwargs,
 ) -> None:
     """
-    Writes input files for a LAMMPS run. Input script is constructed
+    Write input files for a LAMMPS run. Input script is constructed
     from a str template with placeholders to be filled by custom
     settings. Data file is either written from a LammpsData
     instance or copied from an existing file if read_data cmd is
@@ -1051,7 +1051,7 @@ def write_lammps_inputs(
     input_script = template.safe_substitute(**variables)
     if make_dir_if_not_present:
         os.makedirs(output_dir, exist_ok=True)
-    with open(os.path.join(output_dir, script_filename), mode="w") as file:
+    with open(os.path.join(output_dir, script_filename), mode="w", encoding="utf-8") as file:
         file.write(input_script)
 
     if read_data := re.search(r"read_data\s+(.*)\n", input_script):
diff --git a/pymatgen/io/lammps/sets.py b/pymatgen/io/lammps/sets.py
index cb1cdb08e89..d61510f3d67 100644
--- a/pymatgen/io/lammps/sets.py
+++ b/pymatgen/io/lammps/sets.py
@@ -18,10 +18,10 @@
 from pymatgen.io.lammps.inputs import LammpsInputFile
 
 if TYPE_CHECKING:
-    from pathlib import Path
-
     from typing_extensions import Self
 
+    from pymatgen.util.typing import PathLike
+
 __author__ = "Ryan Kingsbury, Guillaume Brunin (Matgenix)"
 __copyright__ = "Copyright 2021, The Materials Project"
 __version__ = "0.2"
@@ -50,7 +50,7 @@ def __init__(
         inputfile: LammpsInputFile | str,
         data: LammpsData | CombinedData,
         calc_type: str = "",
-        template_file: str = "",
+        template_file: PathLike = "",
         keep_stages: bool = False,
     ) -> None:
         """
@@ -75,9 +75,9 @@ def __init__(
         super().__init__(inputs={"in.lammps": self.inputfile, "system.data": self.data})
 
     @classmethod
-    def from_directory(cls, directory: str | Path, keep_stages: bool = False) -> Self:  # type: ignore[override]
-        """
-        Construct a LammpsInputSet from a directory of two or more files.
+    def from_directory(cls, directory: PathLike, keep_stages: bool = False) -> Self:  # type: ignore[override]
+        """Construct a LammpsInputSet from a directory of two or more files.
+
         TODO: accept directories with only the input file, that should include the structure as well.
 
         Args:
@@ -88,7 +88,7 @@ def from_directory(cls, directory: str | Path, keep_stages: bool = False) -> Sel
         input_file = LammpsInputFile.from_file(f"{directory}/in.lammps", keep_stages=keep_stages)
         atom_style = input_file.get_args("atom_style")
         if isinstance(atom_style, list):
-            raise ValueError("Variable atom_style is specified multiple times in the input file.")
+            raise ValueError("Variable atom_style is specified multiple times in the input file.")  # noqa: TRY004
         data_file = LammpsData.from_file(f"{directory}/system.data", atom_style=atom_style)
         return cls(inputfile=input_file, data=data_file, calc_type="read_from_dir")
 
diff --git a/pymatgen/io/lammps/utils.py b/pymatgen/io/lammps/utils.py
index c7ae00f2f10..f28c696d331 100644
--- a/pymatgen/io/lammps/utils.py
+++ b/pymatgen/io/lammps/utils.py
@@ -190,7 +190,7 @@ def __init__(
         control_params: dict | None = None,
         auto_box: bool = True,
         output_file: str = "packed.xyz",
-        bin: str = "packmol",
+        bin: str = "packmol",  # noqa: A002
     ) -> None:
         """
         Args:
@@ -430,7 +430,7 @@ def restore_site_properties(self, site_property: str = "ff_map", filename: str |
 class LammpsRunner:
     """LAMMPS wrapper."""
 
-    def __init__(self, input_filename: str = "lammps.in", bin: str = "lammps") -> None:
+    def __init__(self, input_filename: str = "lammps.in", bin: str = "lammps") -> None:  # noqa: A002
         """
         Args:
             input_filename (str): input file name
@@ -450,8 +450,8 @@ def run(self) -> tuple[bytes, bytes]:
         """Write the input/data files and run LAMMPS."""
         lammps_cmd = [*self.lammps_bin, "-in", self.input_filename]
         print(f"Running: {' '.join(lammps_cmd)}")
-        with Popen(lammps_cmd, stdout=PIPE, stderr=PIPE) as p:
-            stdout, stderr = p.communicate()
+        with Popen(lammps_cmd, stdout=PIPE, stderr=PIPE) as process:
+            stdout, stderr = process.communicate()
         return stdout, stderr
 
 
diff --git a/pymatgen/io/lmto.py b/pymatgen/io/lmto.py
index 328821fea81..c784c146412 100644
--- a/pymatgen/io/lmto.py
+++ b/pymatgen/io/lmto.py
@@ -362,6 +362,6 @@ def _get_bond_data(line):
         # Replacing "/" with "-" makes splitting easier
         sites = line[0].replace("/", "-").split("-")
         site_indices = tuple(int(ind) - 1 for ind in sites[1:4:2])
-        species = tuple(re.split(r"\d+", spec)[0] for spec in sites[0:3:2])
+        species = tuple(re.split(r"\d+", spec)[0] for spec in sites[:3:2])
         label = f"{species[0]}{site_indices[0] + 1}-{species[1]}{site_indices[1] + 1}"
         return label, length, site_indices
diff --git a/pymatgen/io/lobster/outputs.py b/pymatgen/io/lobster/outputs.py
index e30308233db..e1f8a39d92b 100644
--- a/pymatgen/io/lobster/outputs.py
+++ b/pymatgen/io/lobster/outputs.py
@@ -35,6 +35,7 @@
     from typing import Any
 
     from pymatgen.core.structure import IStructure
+    from pymatgen.util.typing import PathLike
 
 __author__ = "Janine George, Marco Esters"
 __copyright__ = "Copyright 2017, The Materials Project"
@@ -80,7 +81,7 @@ def __init__(
         are_coops: bool = False,
         are_cobis: bool = False,
         are_multi_center_cobis: bool = False,
-        filename: str | None = None,
+        filename: PathLike | None = None,
     ) -> None:
         """
         Args:
@@ -343,7 +344,7 @@ def __init__(
         self,
         are_coops: bool = False,
         are_cobis: bool = False,
-        filename: str | None = None,
+        filename: PathLike | None = None,
         is_spin_polarized: bool = False,
         orbitalwise: bool = False,
         icohpcollection=None,
@@ -360,9 +361,6 @@ def __init__(
             icohpcollection: IcohpCollection Object
 
         """
-        # to avoid circular dependencies
-        from pymatgen.electronic_structure.cohp import IcohpCollection
-
         self._filename = filename
         self.is_spin_polarized = is_spin_polarized
         self.orbitalwise = orbitalwise
@@ -492,6 +490,9 @@ def __init__(
                     else:
                         list_orb_icohp[int(label) - 1][orb_label] = {"icohp": icohp, "orbitals": orbitals}
 
+            # Avoid circular import
+            from pymatgen.electronic_structure.cohp import IcohpCollection
+
             self._icohpcollection = IcohpCollection(
                 are_coops=are_coops,
                 are_cobis=are_cobis,
@@ -537,15 +538,20 @@ class NciCobiList:
             "interaction_type": type of the multi-center interaction
     """
 
-    def __init__(self, filename: str | None = "NcICOBILIST.lobster"):  # LOBSTER < 4.1.0: no COBI/ICOBI/NcICOBI
+    def __init__(
+        self,
+        filename: PathLike | None = "NcICOBILIST.lobster",
+    ) -> None:
         """
+        LOBSTER < 4.1.0: no COBI/ICOBI/NcICOBI
+
         Args:
             filename: Name of the NcICOBILIST file.
         """
 
         # LOBSTER list files have an extra trailing blank line
         # and we don't need the header.
-        with zopen(filename, mode="rt") as file:  # type:ignore
+        with zopen(filename, mode="rt") as file:
             data = file.read().split("\n")[1:-1]
         if len(data) == 0:
             raise RuntimeError("NcICOBILIST file contains no data.")
@@ -649,13 +655,13 @@ class Doscar:
 
     def __init__(
         self,
-        doscar: str = "DOSCAR.lobster",
-        structure_file: str | None = "POSCAR",
+        doscar: PathLike = "DOSCAR.lobster",
+        structure_file: PathLike | None = "POSCAR",
         structure: IStructure | Structure | None = None,
     ):
         """
         Args:
-            doscar: DOSCAR filename, typically "DOSCAR.lobster"
+            doscar: DOSCAR file, typically "DOSCAR.lobster"
             structure_file: for vasp, this is typically "POSCAR"
             structure: instead of a structure file, the structure can be given
                 directly. structure_file will be preferred.
@@ -789,7 +795,7 @@ class Charge(MSONable):
 
     def __init__(
         self,
-        filename: str = "CHARGE.lobster",
+        filename: PathLike = "CHARGE.lobster",
         num_atoms: int | None = None,
         atomlist: list[str] | None = None,
         types: list[str] | None = None,
@@ -798,7 +804,7 @@ def __init__(
     ):
         """
         Args:
-            filename: filename for the CHARGE file, typically "CHARGE.lobster".
+            filename: The CHARGE file, typically "CHARGE.lobster".
             num_atoms: number of atoms in the structure
             atomlist: list of atoms in the structure
             types: list of unique species in the structure
@@ -816,7 +822,7 @@ def __init__(
             with zopen(filename, mode="rt") as file:
                 data = file.read().split("\n")[3:-3]
             if len(data) == 0:
-                raise RuntimeError("CHARGES file contains no data.")
+                raise RuntimeError("CHARGE file contains no data.")
 
             self.num_atoms = len(data)
             for atom in range(self.num_atoms):
@@ -826,7 +832,7 @@ def __init__(
                 self.mulliken += [float(line[2])]
                 self.loewdin += [float(line[3])]
 
-    def get_structure_with_charges(self, structure_filename):
+    def get_structure_with_charges(self, structure_filename: PathLike) -> Structure:
         """Get a Structure with Mulliken and Loewdin charges as site properties
 
         Args:
@@ -920,10 +926,10 @@ class Lobsterout(MSONable):
 
     # TODO: add tests for skipping COBI and madelung
     # TODO: add tests for including COBI and madelung
-    def __init__(self, filename: str | None, **kwargs) -> None:
+    def __init__(self, filename: PathLike | None, **kwargs) -> None:
         """
         Args:
-            filename: filename of lobsterout.
+            filename: The lobsterout file.
             **kwargs: dict to initialize Lobsterout instance
         """
         self.filename = filename
@@ -1007,46 +1013,38 @@ def __init__(self, filename: str | None, **kwargs) -> None:
 
     def get_doc(self) -> dict[str, Any]:
         """Get the LobsterDict with all the information stored in lobsterout."""
-        lobster_dict: dict[str, Any] = {}
-        # check if Lobster starts from a projection
-        lobster_dict["restart_from_projection"] = self.is_restart_from_projection
-        lobster_dict["lobster_version"] = self.lobster_version
-        lobster_dict["threads"] = self.number_of_threads
-        lobster_dict["dft_program"] = self.dft_program
-
-        lobster_dict["charge_spilling"] = self.charge_spilling
-        lobster_dict["total_spilling"] = self.total_spilling
-
-        lobster_dict["elements"] = self.elements
-        lobster_dict["basis_type"] = self.basis_type
-        lobster_dict["basis_functions"] = self.basis_functions
-
-        lobster_dict["timing"] = self.timing
-
-        lobster_dict["warning_lines"] = self.warning_lines
-
-        lobster_dict["info_orthonormalization"] = self.info_orthonormalization
-
-        lobster_dict["info_lines"] = self.info_lines
-
-        lobster_dict["has_doscar"] = self.has_doscar
-        lobster_dict["has_doscar_lso"] = self.has_doscar_lso
-        lobster_dict["has_cohpcar"] = self.has_cohpcar
-        lobster_dict["has_coopcar"] = self.has_coopcar
-        lobster_dict["has_cobicar"] = self.has_cobicar
-        lobster_dict["has_charge"] = self.has_charge
-        lobster_dict["has_madelung"] = self.has_madelung
-        lobster_dict["has_projection"] = self.has_projection
-        lobster_dict["has_bandoverlaps"] = self.has_bandoverlaps
-        lobster_dict["has_fatbands"] = self.has_fatbands
-        lobster_dict["has_grosspopulation"] = self.has_grosspopulation
-        lobster_dict["has_density_of_energies"] = self.has_density_of_energies
-
-        return lobster_dict
+        return {
+            # Check if LOBSTER starts from a projection
+            "restart_from_projection": self.is_restart_from_projection,
+            "lobster_version": self.lobster_version,
+            "threads": self.number_of_threads,
+            "dft_program": self.dft_program,
+            "charge_spilling": self.charge_spilling,
+            "total_spilling": self.total_spilling,
+            "elements": self.elements,
+            "basis_type": self.basis_type,
+            "basis_functions": self.basis_functions,
+            "timing": self.timing,
+            "warning_lines": self.warning_lines,
+            "info_orthonormalization": self.info_orthonormalization,
+            "info_lines": self.info_lines,
+            "has_doscar": self.has_doscar,
+            "has_doscar_lso": self.has_doscar_lso,
+            "has_cohpcar": self.has_cohpcar,
+            "has_coopcar": self.has_coopcar,
+            "has_cobicar": self.has_cobicar,
+            "has_charge": self.has_charge,
+            "has_madelung": self.has_madelung,
+            "has_projection": self.has_projection,
+            "has_bandoverlaps": self.has_bandoverlaps,
+            "has_fatbands": self.has_fatbands,
+            "has_grosspopulation": self.has_grosspopulation,
+            "has_density_of_energies": self.has_density_of_energies,
+        }
 
-    def as_dict(self):
+    def as_dict(self) -> dict:
         """MSONable dict"""
-        dct = vars(self)
+        dct = dict(vars(self))
         dct["@module"] = type(self).__module__
         dct["@class"] = type(self).__name__
 
@@ -1137,7 +1135,7 @@ def _get_elements_basistype_basisfunctions(data):
 
     @staticmethod
     def _get_timing(data):
-        # will give back wall, user and sys time
+        # Will give back wall, user and sys time
         begin = False
         user_time, wall_time, sys_time = [], [], []
 
@@ -1212,9 +1210,9 @@ class Fatband:
 
     def __init__(
         self,
-        filenames: str | list = ".",
-        kpoints_file: str = "KPOINTS",
-        vasprun_file: str | None = "vasprun.xml",
+        filenames: PathLike | list = ".",
+        kpoints_file: PathLike = "KPOINTS",
+        vasprun_file: PathLike | None = "vasprun.xml",
         structure: Structure | IStructure | None = None,
         efermi: float | None = None,
     ):
@@ -1222,8 +1220,8 @@ def __init__(
         Args:
             filenames (list or string): can be a list of file names or a path to a folder from which all
                 "FATBAND_*" files will be read
-            kpoints_file (str): KPOINTS file for bandstructure calculation, typically "KPOINTS".
-            vasprun_file (str): Corresponding vasprun file.
+            kpoints_file (PathLike): KPOINTS file for bandstructure calculation, typically "KPOINTS".
+            vasprun_file (PathLike): Corresponding vasprun file.
                 Instead, the Fermi energy from the DFT run can be provided. Then,
                 this value should be set to None.
             structure (Structure): Structure object.
@@ -1406,13 +1404,13 @@ def __init__(
 
         self.label_dict = label_dict
 
-    def get_bandstructure(self):
+    def get_bandstructure(self) -> LobsterBandStructureSymmLine:
         """Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter."""
         return LobsterBandStructureSymmLine(
             kpoints=self.kpoints_array,
             eigenvals=self.eigenvals,
             lattice=self.lattice,
-            efermi=self.efermi,  # type: ignore
+            efermi=self.efermi,
             labels_dict=self.label_dict,
             structure=self.structure,
             projections=self.p_eigenvals,
@@ -2011,9 +2009,9 @@ def get_orb_from_str(orbs):
     orb_label = ""
     for iorb, orbital in enumerate(orbitals):
         if iorb == 0:
-            orb_label += f"{orbital[0]}{orbital[1].name}"  # type: ignore
+            orb_label += f"{orbital[0]}{orbital[1].name}"
         else:
-            orb_label += f"-{orbital[0]}{orbital[1].name}"  # type: ignore
+            orb_label += f"-{orbital[0]}{orbital[1].name}"
 
     return orb_label, orbitals
 
diff --git a/pymatgen/io/nwchem.py b/pymatgen/io/nwchem.py
index e070934bcc5..04686e878f7 100644
--- a/pymatgen/io/nwchem.py
+++ b/pymatgen/io/nwchem.py
@@ -732,7 +732,7 @@ def isfloatstring(in_str):
                 if line.find(e) != -1:
                     errors.append(v)
             if parse_time and (match := time_patt.search(line)):
-                time = match.group(1)
+                time = match[1]
                 parse_time = False
             if parse_geom:
                 if line.strip() == "Atomic Mass":
@@ -746,11 +746,11 @@ def isfloatstring(in_str):
                     parse_geom = False
                 else:
                     if match := coord_patt.search(line):
-                        species.append(match.group(1).capitalize())
-                        coords.append([float(match.group(2)), float(match.group(3)), float(match.group(4))])
+                        species.append(match[1].capitalize())
+                        coords.append([float(match[2]), float(match[3]), float(match[4])])
 
                     if match := lat_vector_patt.search(line):
-                        lattice.append([float(match.group(1)), float(match.group(2)), float(match.group(3))])
+                        lattice.append([float(match[1]), float(match[2]), float(match[3])])
 
             if parse_force:
                 if match := force_patt.search(line):
@@ -836,7 +836,7 @@ def isfloatstring(in_str):
 
             else:
                 if match := energy_patt.search(line):
-                    energies.append(Energy(match.group(1), "Ha").to("eV"))
+                    energies.append(Energy(match[1], "Ha").to("eV"))
                     parse_time = True
                     continue
 
@@ -844,17 +844,17 @@ def isfloatstring(in_str):
                     cosmo_scf_energy = energies[-1]
                     energies[-1] = {}
                     energies[-1]["cosmo scf"] = cosmo_scf_energy
-                    energies[-1].update({"gas phase": Energy(match.group(1), "Ha").to("eV")})
+                    energies[-1].update({"gas phase": Energy(match[1], "Ha").to("eV")})
 
                 if match := energy_sol_patt.search(line):
-                    energies[-1].update({"sol phase": Energy(match.group(1), "Ha").to("eV")})
+                    energies[-1].update({"sol phase": Energy(match[1], "Ha").to("eV")})
 
                 if match := preamble_patt.search(line):
                     try:
-                        val = int(match.group(2))
+                        val = int(match[2])
                     except ValueError:
-                        val = match.group(2)
-                    k = match.group(1).replace("No. of ", "n").replace(" ", "_")
+                        val = match[2]
+                    k = match[1].replace("No. of ", "n").replace(" ", "_")
                     data[k.lower()] = val
                 elif line.find('Geometry "geometry"') != -1:
                     parse_geom = True
@@ -892,7 +892,7 @@ def isfloatstring(in_str):
                     if job_type == "NWChem DFT Module" and "COSMO solvation results" in output:
                         job_type += " COSMO"
                 elif match := corrections_patt.search(line):
-                    corrections[match.group(1)] = FloatWithUnit(match.group(2), "kJ mol^-1").to("eV atom^-1")
+                    corrections[match[1]] = FloatWithUnit(match[2], "kJ mol^-1").to("eV atom^-1")
 
         if frequencies:
             for _freq, mode in frequencies:
diff --git a/pymatgen/io/openff.py b/pymatgen/io/openff.py
index 2eb016d7ab4..a3f06767909 100644
--- a/pymatgen/io/openff.py
+++ b/pymatgen/io/openff.py
@@ -139,10 +139,10 @@ def get_atom_map(inferred_mol: tk.Molecule, openff_mol: tk.Molecule) -> tuple[bo
             isomorphism was found and a dictionary representing the atom mapping.
     """
     # do not apply formal charge restrictions
-    kwargs = dict(
-        return_atom_map=True,
-        formal_charge_matching=False,
-    )
+    kwargs = {
+        "return_atom_map": True,
+        "formal_charge_matching": False,
+    }
     isomorphic, atom_map = tk.topology.Molecule.are_isomorphic(openff_mol, inferred_mol, **kwargs)
     if isomorphic:
         return True, atom_map
diff --git a/pymatgen/io/packmol.py b/pymatgen/io/packmol.py
index 70cce25c10e..b234d7f11ec 100644
--- a/pymatgen/io/packmol.py
+++ b/pymatgen/io/packmol.py
@@ -23,12 +23,16 @@ class that provides a run() method for running packmol locally.
 import subprocess
 from pathlib import Path
 from shutil import which
+from typing import TYPE_CHECKING
 
 import numpy as np
 
 from pymatgen.core import Molecule
 from pymatgen.io.core import InputGenerator, InputSet
 
+if TYPE_CHECKING:
+    from pymatgen.util.typing import PathLike
+
 __author__ = "Tingzheng Hou, Ryan Kingsbury, Orion Cohen"
 __version__ = "1.0"
 __maintainer__ = "Ryan Kingsbury"
@@ -41,7 +45,7 @@ class PackmolSet(InputSet):
     InputSet for the Packmol software. This class defines several attributes related to.
     """
 
-    def run(self, path: str | Path, timeout=30):
+    def run(self, path: PathLike, timeout=30):
         """Run packmol and write out the packed structure.
 
         Args:
@@ -88,12 +92,12 @@ def run(self, path: str | Path, timeout=30):
             os.chdir(wd)
 
     @classmethod
-    def from_directory(cls, directory: str | Path) -> None:
+    def from_directory(cls, directory: PathLike) -> None:
         """
         Construct an InputSet from a directory of one or more files.
 
         Args:
-            directory (str | Path): Directory to read input files from.
+            directory (PathLike): Directory to read input files from.
         """
         raise NotImplementedError(f"from_directory has not been implemented in {cls.__name__}")
 
@@ -109,9 +113,9 @@ def __init__(
         tolerance: float = 2.0,
         seed: int = 1,
         control_params: dict | None = None,
-        inputfile: str | Path = "packmol.inp",
-        outputfile: str | Path = "packmol_out.xyz",
-        stdoutfile: str | Path = "packmol.stdout",
+        inputfile: PathLike = "packmol.inp",
+        outputfile: PathLike = "packmol_out.xyz",
+        stdoutfile: PathLike = "packmol.stdout",
     ) -> None:
         """
         Instantiate a PackmolBoxGen class. The init method defines simulations parameters
@@ -132,7 +136,7 @@ def __init__(
         self.tolerance = tolerance
         self.seed = seed
 
-    def get_input_set(  # type: ignore
+    def get_input_set(
         self,
         molecules: list[dict],
         box: list[float] | None = None,
@@ -182,7 +186,7 @@ def get_input_set(  # type: ignore
             # estimate the total volume of all molecules in cubic Å
             net_volume = 0.0
             for d in molecules:
-                mol = Molecule.from_file(d["coords"]) if not isinstance(d["coords"], Molecule) else d["coords"]
+                mol = d["coords"] if isinstance(d["coords"], Molecule) else Molecule.from_file(d["coords"])
 
                 if mol is None:
                     raise ValueError("Molecule cannot be None.")
@@ -222,10 +226,10 @@ def get_input_set(  # type: ignore
             file_contents += f"  inside box {box_list}\n"
             file_contents += "end structure\n\n"
 
-        mapping.update({str(self.inputfile): file_contents})
+        mapping |= {str(self.inputfile): file_contents}
 
         return PackmolSet(
-            inputs=mapping,  # type: ignore
+            inputs=mapping,  # type: ignore[arg-type]
             seed=self.seed,
             inputfile=self.inputfile,
             outputfile=self.outputfile,
diff --git a/pymatgen/io/pwscf.py b/pymatgen/io/pwscf.py
index 49f281569d2..73aa43f4a55 100644
--- a/pymatgen/io/pwscf.py
+++ b/pymatgen/io/pwscf.py
@@ -501,18 +501,18 @@ class PWInputError(BaseException):
 class PWOutput:
     """Parser for PWSCF output file."""
 
-    patterns: ClassVar[dict[str, str]] = dict(
-        energies=r"total energy\s+=\s+([\d\.\-]+)\sRy",
-        ecut=r"kinetic\-energy cutoff\s+=\s+([\d\.\-]+)\s+Ry",
-        lattice_type=r"bravais\-lattice index\s+=\s+(\d+)",
-        celldm1=r"celldm\(1\)=\s+([\d\.]+)\s",
-        celldm2=r"celldm\(2\)=\s+([\d\.]+)\s",
-        celldm3=r"celldm\(3\)=\s+([\d\.]+)\s",
-        celldm4=r"celldm\(4\)=\s+([\d\.]+)\s",
-        celldm5=r"celldm\(5\)=\s+([\d\.]+)\s",
-        celldm6=r"celldm\(6\)=\s+([\d\.]+)\s",
-        nkpts=r"number of k points=\s+([\d]+)",
-    )
+    patterns: ClassVar[dict[str, str]] = {
+        "energies": r"total energy\s+=\s+([\d\.\-]+)\sRy",
+        "ecut": r"kinetic\-energy cutoff\s+=\s+([\d\.\-]+)\s+Ry",
+        "lattice_type": r"bravais\-lattice index\s+=\s+(\d+)",
+        "celldm1": r"celldm\(1\)=\s+([\d\.]+)\s",
+        "celldm2": r"celldm\(2\)=\s+([\d\.]+)\s",
+        "celldm3": r"celldm\(3\)=\s+([\d\.]+)\s",
+        "celldm4": r"celldm\(4\)=\s+([\d\.]+)\s",
+        "celldm5": r"celldm\(5\)=\s+([\d\.]+)\s",
+        "celldm6": r"celldm\(6\)=\s+([\d\.]+)\s",
+        "nkpts": r"number of k points=\s+([\d]+)",
+    }
 
     def __init__(self, filename):
         """
diff --git a/pymatgen/io/qchem/inputs.py b/pymatgen/io/qchem/inputs.py
index a960f2f24c1..27f2816103e 100644
--- a/pymatgen/io/qchem/inputs.py
+++ b/pymatgen/io/qchem/inputs.py
@@ -15,7 +15,7 @@
 
 if TYPE_CHECKING:
     from pathlib import Path
-    from typing import Literal
+    from typing import Any, Literal
 
     from typing_extensions import Self
 
@@ -240,10 +240,6 @@ def __init__(
         #   - Validity checks specific to job type?
         #   - Check OPT and PCM sections?
 
-    def get_str(self) -> str:
-        """Return a string representation of an entire input file."""
-        return str(self)
-
     def __str__(self) -> str:
         combined_list: list = []
         # molecule section
@@ -288,6 +284,10 @@ def __str__(self) -> str:
             combined_list.append(self.pcm_nonels_template(self.pcm_nonels))
         return "\n".join(combined_list)
 
+    def get_str(self) -> str:
+        """Return a string representation of an entire input file."""
+        return str(self)
+
     @staticmethod
     def multi_job_string(job_list: list[QCInput]) -> str:
         """
@@ -1154,23 +1154,23 @@ def read_cdft(string: str) -> list[list[dict]]:
             if len(const_out) == 0:
                 continue
             for const in const_out:
-                const_dict = {
+                const_dict: dict[str, Any] = {
                     "value": float(const[0]),
                     "coefficients": [],
                     "first_atoms": [],
                     "last_atoms": [],
                     "types": [],
-                }  # type: ignore
+                }
                 sub_consts = const[1].strip().split("\n")
                 for subconst in sub_consts:
                     tokens = subconst.split()
-                    const_dict["coefficients"].append(float(tokens[0]))  # type: ignore
-                    const_dict["first_atoms"].append(int(tokens[1]))  # type: ignore
-                    const_dict["last_atoms"].append(int(tokens[2]))  # type: ignore
+                    const_dict["coefficients"].append(float(tokens[0]))
+                    const_dict["first_atoms"].append(int(tokens[1]))
+                    const_dict["last_atoms"].append(int(tokens[2]))
                     if len(tokens) > 3:
-                        const_dict["types"].append(tokens[3])  # type: ignore
+                        const_dict["types"].append(tokens[3])
                     else:
-                        const_dict["types"].append(None)  # type: ignore
+                        const_dict["types"].append(None)
 
                 state_list.append(const_dict)
 
@@ -1202,7 +1202,7 @@ def read_almo(string: str) -> list[list[tuple[int, int]]]:
 
         section = section[0]
 
-        almo_coupling = [[], []]  # type: ignore
+        almo_coupling: list[list] = [[], []]
 
         state_1 = section[0]
         for line in state_1.strip().split("\n"):
diff --git a/pymatgen/io/qchem/outputs.py b/pymatgen/io/qchem/outputs.py
index 1bafe43d2fb..088206d2c25 100644
--- a/pymatgen/io/qchem/outputs.py
+++ b/pymatgen/io/qchem/outputs.py
@@ -2333,7 +2333,7 @@ def parse_natural_populations(lines: list[str]) -> list[pd.DataFrame]:
                 # Extract the values
                 values = line.split()
                 if len(values[0]) > 2:
-                    values.insert(0, values[0][0:-3])
+                    values.insert(0, values[0][:-3])
                     values[1] = values[1][-3:]
                 data.append(
                     [
diff --git a/pymatgen/io/qchem/sets.py b/pymatgen/io/qchem/sets.py
index 6b5f7661d99..1b40d49fb4c 100644
--- a/pymatgen/io/qchem/sets.py
+++ b/pymatgen/io/qchem/sets.py
@@ -13,9 +13,10 @@
 from pymatgen.io.qchem.utils import lower_and_check_unique
 
 if TYPE_CHECKING:
-    from typing import Literal
+    from typing import Any, Literal
 
     from pymatgen.core.structure import Molecule
+    from pymatgen.util.typing import PathLike
 
 __author__ = "Samuel Blau, Brandon Wood, Shyam Dwaraknath, Evan Spotte-Smith, Ryan Kingsbury"
 __copyright__ = "Copyright 2018-2022, The Materials Project"
@@ -25,12 +26,12 @@
 
 logger = logging.getLogger(__name__)
 
-# note that in addition to the solvent-specific parameters, this dict contains
+# Note that in addition to the solvent-specific parameters, this dict contains
 # dielectric constants for use with each solvent. The dielectric constants
 # are used by the isodensity SS(V)PE electrostatic calculation part of CMIRS
 # they are not part of the parameters tabulated by Q-Chem
 # see https://manual.q-chem.com/latest/example_CMIRS-water.html
-CMIRS_SETTINGS = {
+CMIRS_SETTINGS: dict[str, Any] = {
     "water": {
         "0.001": {
             "a": "-0.006736",
@@ -384,7 +385,7 @@ def __init__(
             "vdwscale": "1.1",
         }
 
-        svp_defaults = {"rhoiso": "0.001", "nptleb": "1202", "itrngr": "2", "irotgr": "2"}
+        svp_defaults: dict[str, Any] = {"rhoiso": "0.001", "nptleb": "1202", "itrngr": "2", "irotgr": "2"}
 
         plots_defaults = {"grid_spacing": "0.05", "total_density": "0"}
 
@@ -397,20 +398,21 @@ def __init__(
         smx: dict = {}
         vdw: dict = {}
         plots: dict = {}
-        rem: dict = {}
-        svp: dict = {}
-        pcm_nonels: dict = {}
-        rem["job_type"] = job_type
-        rem["basis"] = self.basis_set
-        rem["max_scf_cycles"] = str(self.max_scf_cycles)
-        rem["gen_scfman"] = "true"
-        rem["xc_grid"] = "3"
-        rem["thresh"] = "14"
-        rem["s2thresh"] = "16"
-        rem["scf_algorithm"] = self.scf_algorithm
-        rem["resp_charges"] = "true"
-        rem["symmetry"] = "false"
-        rem["sym_ignore"] = "true"
+        svp: dict[str, Any] = {}
+        pcm_nonels: dict[str, Any] = {}
+        rem: dict[str, Any] = {
+            "job_type": job_type,
+            "basis": self.basis_set,
+            "max_scf_cycles": str(self.max_scf_cycles),
+            "gen_scfman": "true",
+            "xc_grid": "3",
+            "thresh": "14",
+            "s2thresh": "16",
+            "scf_algorithm": self.scf_algorithm,
+            "resp_charges": "true",
+            "symmetry": "false",
+            "sym_ignore": "true",
+        }
 
         if self.dft_rung == 1:
             rem["method"] = "spw92"
@@ -476,10 +478,10 @@ def __init__(
             svp = svp_defaults
             rem["solvent_method"] = "isosvp"
             rem["gen_scfman"] = "false"
-            svp["dielst"] = CMIRS_SETTINGS[self.cmirs_solvent]["dielst"]  # type: ignore
+            svp["dielst"] = CMIRS_SETTINGS[self.cmirs_solvent]["dielst"]
             svp["idefesr"] = "1"  # this flag enables the CMIRS part
             svp["ipnrf"] = "1"  # this flag is also required for some undocumented reason
-            pcm_nonels = CMIRS_SETTINGS[self.cmirs_solvent][svp["rhoiso"]]  # type: ignore
+            pcm_nonels = CMIRS_SETTINGS[self.cmirs_solvent][svp["rhoiso"]]
             pcm_nonels["delta"] = "7"  # as recommended by Q-Chem. See manual.
             pcm_nonels["gaulag_n"] = "40"  # as recommended by Q-Chem. See manual.
 
@@ -563,8 +565,8 @@ def __init__(
                                     "CMIRS is only parameterized for RHOISO values of 0.001 or 0.0005! Exiting..."
                                 )
                             for k2 in pcm_nonels:
-                                if CMIRS_SETTINGS[self.cmirs_solvent][v].get(k2):  # type: ignore
-                                    pcm_nonels[k2] = CMIRS_SETTINGS[self.cmirs_solvent][v].get(k2)  # type: ignore
+                                if CMIRS_SETTINGS[self.cmirs_solvent][v].get(k2):
+                                    pcm_nonels[k2] = CMIRS_SETTINGS[self.cmirs_solvent][v].get(k2)
                         if k == "idefesr":
                             if self.cmirs_solvent is not None and v == "0":
                                 warnings.warn(
@@ -615,13 +617,13 @@ def __init__(
             pcm_nonels=pcm_nonels,
         )
 
-    def write(self, input_file: str):
+    def write(self, input_file: PathLike) -> None:
         """
         Args:
-            input_file (str): Filename.
+            input_file (PathLike): Filename.
         """
         self.write_file(input_file)
-        if self.smd_solvent in ("custom", "other") and self.qchem_version == 5:
+        if self.smd_solvent in {"custom", "other"} and self.qchem_version == 5:
             with zopen(os.path.join(os.path.dirname(input_file), "solvent_data"), mode="wt") as file:
                 file.write(self.custom_smd)
 
diff --git a/pymatgen/io/res.py b/pymatgen/io/res.py
index 0c0c2e38842..d43efbaaf00 100644
--- a/pymatgen/io/res.py
+++ b/pymatgen/io/res.py
@@ -421,7 +421,7 @@ def _parse_date(cls, string: str) -> date:
             raise ResParseError(f"Could not parse the date from {string=}.")
 
         day, month, year, *_ = match.groups()
-        month_num = datetime.datetime.strptime(month, "%b").month
+        month_num = datetime.datetime.strptime(month, "%b").replace(tzinfo=datetime.timezone.utc).month
 
         return datetime.date(int(year), month_num, int(day))
 
diff --git a/pymatgen/io/shengbte.py b/pymatgen/io/shengbte.py
index d648c67a81f..deef4d74a9f 100644
--- a/pymatgen/io/shengbte.py
+++ b/pymatgen/io/shengbte.py
@@ -119,7 +119,7 @@ def __init__(self, ngrid: list[int] | None = None, temperature: float | dict[str
             self["t_max"] = temperature["max"]
             self["t_step"] = temperature["step"]
         else:
-            raise ValueError("Unsupported temperature type, must be float or dict")
+            raise TypeError("Unsupported temperature type, must be float or dict")
 
         self.update(kwargs)
 
diff --git a/pymatgen/io/template.py b/pymatgen/io/template.py
index de8aa33cbd4..2ee08031ede 100644
--- a/pymatgen/io/template.py
+++ b/pymatgen/io/template.py
@@ -13,7 +13,7 @@
 from pymatgen.io.core import InputGenerator, InputSet
 
 if TYPE_CHECKING:
-    from pathlib import Path
+    from pymatgen.util.typing import PathLike
 
 __author__ = "Ryan Kingsbury"
 __email__ = "RKingsbury@lbl.gov"
@@ -31,9 +31,12 @@ class TemplateInputGen(InputGenerator):
     classes.
     """
 
-    def get_input_set(  # type: ignore
-        self, template: str | Path, variables: dict | None = None, filename: str = "input.txt"
-    ):
+    def get_input_set(
+        self,
+        template: PathLike,
+        variables: dict | None = None,
+        filename: PathLike = "input.txt",
+    ) -> InputSet:
         """
         Args:
             template: the input file template containing variable strings to be
@@ -42,16 +45,16 @@ def get_input_set(  # type: ignore
                 text to replaced with the values, e.g. {"TEMPERATURE": 298} will
                 replace the text $TEMPERATURE in the template. See Python's
                 Template.safe_substitute() method documentation for more details.
-            filename: name of the file to be written.
+            filename: the file to be written.
         """
         self.template = template
         self.variables = variables or {}
-        self.filename = filename
+        self.filename = str(filename)
 
-        # load the template
+        # Load the template
         with zopen(self.template, mode="r") as file:
             template_str = file.read()
 
-        # replace all variables
+        # Replace all variables
         self.data = Template(template_str).safe_substitute(**self.variables)
         return InputSet({self.filename: self.data})
diff --git a/pymatgen/io/vasp/inputs.py b/pymatgen/io/vasp/inputs.py
index c8989160086..9c568157330 100644
--- a/pymatgen/io/vasp/inputs.py
+++ b/pymatgen/io/vasp/inputs.py
@@ -1489,12 +1489,12 @@ def copy(self) -> Self:
         return self.from_dict(self.as_dict())
 
     @classmethod
-    def from_file(cls, filename: str | Path) -> Self:
+    def from_file(cls, filename: PathLike) -> Self:
         """
         Reads a Kpoints object from a KPOINTS file.
 
         Args:
-            filename (str): filename to read from.
+            filename (PathLike): filename to read from.
 
         Returns:
             Kpoints object
diff --git a/pymatgen/io/vasp/optics.py b/pymatgen/io/vasp/optics.py
index 206b55816ef..9e1e1b66cf7 100644
--- a/pymatgen/io/vasp/optics.py
+++ b/pymatgen/io/vasp/optics.py
@@ -130,7 +130,7 @@ def _try_reading(dtypes):
                 except ValueError as exc:
                     if "reshape" in str(exc):
                         continue
-                    raise exc
+                    raise
             return None
 
         vrun = Vasprun(f"{directory}/vasprun.xml")
@@ -414,7 +414,7 @@ def epsilon_imag(
     except ValueError as exc:
         if "zero-size array" in str(exc):
             return egrid, np.zeros_like(egrid, dtype=np.complex128)
-        raise exc
+        raise
     _, _, nk, nspin = cderm.shape[:4]
     iter_idx = [
         range(min_band0, max_band0 + 1),
diff --git a/pymatgen/io/vasp/outputs.py b/pymatgen/io/vasp/outputs.py
index 7eccca20661..ab9721aba0d 100644
--- a/pymatgen/io/vasp/outputs.py
+++ b/pymatgen/io/vasp/outputs.py
@@ -2,6 +2,7 @@
 
 from __future__ import annotations
 
+import datetime
 import itertools
 import logging
 import math
@@ -12,7 +13,6 @@
 from collections import defaultdict
 from collections.abc import Iterable
 from dataclasses import dataclass
-from datetime import datetime
 from glob import glob
 from io import StringIO
 from pathlib import Path
@@ -155,13 +155,13 @@ def _vasprun_float(flt: float | str) -> float:
     try:
         return float(flt)
 
-    except ValueError as exc:
+    except ValueError:
         flt = cast(str, flt)
         _flt: str = flt.strip()
         if _flt == "*" * len(_flt):
             warnings.warn("Float overflow (*******) encountered in vasprun")
             return np.nan
-        raise exc
+        raise
 
 
 @dataclass
@@ -526,9 +526,9 @@ def _parse(
                             if "kinetic" in d:
                                 md_data[-1]["energy"] = {i.attrib["name"]: float(i.text) for i in elem.findall("i")}
 
-        except ET.ParseError as exc:
+        except ET.ParseError:
             if self.exception_on_bad_xml:
-                raise exc
+                raise
             warnings.warn(
                 "XML is malformed. Parsing has stopped but partial data is available.",
                 UserWarning,
@@ -846,7 +846,7 @@ def get_computed_entry(
             ComputedStructureEntry/ComputedEntry
         """
         if entry_id is None:
-            entry_id = f"vasprun-{datetime.now()}"
+            entry_id = f"vasprun-{datetime.datetime.now(tz=datetime.timezone.utc)}"
         param_names = {
             "is_hubbard",
             "hubbards",
@@ -1379,12 +1379,12 @@ def _parse_params(self, elem: XML_Element) -> dict:
                     else:
                         params[name] = _parse_v_parameters(ptype, val, self.filename, name)
 
-                except Exception as exc:
+                except Exception:
                     if name == "RANDOM_SEED":
                         # Handle the case where RANDOM_SEED > 99999, which results in *****
                         params[name] = None
                     else:
-                        raise exc
+                        raise
         elem.clear()
         return Incar(params)
 
@@ -1398,12 +1398,12 @@ def parse_atomic_symbol(symbol: str) -> str:
                 return str(Element(symbol))
 
             # vasprun.xml uses "X" instead of "Xe" for Xenon
-            except ValueError as exc:
+            except ValueError:
                 if symbol == "X":
                     return "Xe"
                 if symbol == "r":
                     return "Zr"
-                raise exc
+                raise
 
         atomic_symbols = []
         potcar_symbols = []
diff --git a/pymatgen/io/vasp/sets.py b/pymatgen/io/vasp/sets.py
index eaa8a93cb01..bd89a447cfb 100644
--- a/pymatgen/io/vasp/sets.py
+++ b/pymatgen/io/vasp/sets.py
@@ -1404,14 +1404,20 @@ def kpoints_updates(self) -> dict | Kpoints:
             factor = self.small_gap_multiply[1]
 
         # prefer to use k-point scheme from previous run unless lepsilon = True is specified
-        if self.prev_kpoints and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst and not self.lepsilon:  # type: ignore
+        if (
+            self.prev_kpoints
+            and isinstance(self.prev_kpoints, Kpoints)
+            and self.prev_kpoints.style == Kpoints.supported_modes.Monkhorst
+            and not self.lepsilon
+            and self.structure is not None
+        ):
             kpoints = Kpoints.automatic_density_by_vol(
-                self.structure,  # type: ignore
+                self.structure,
                 int(self.reciprocal_density * factor),
                 self.force_gamma,
             )
-            k_div = [kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]]  # type: ignore
-            return Kpoints.monkhorst_automatic(k_div)  # type: ignore
+            k_div = cast(Kpoint, tuple(kp + 1 if kp % 2 == 1 else kp for kp in kpoints.kpts[0]))
+            return Kpoints.monkhorst_automatic(k_div)
 
         return {"reciprocal_density": self.reciprocal_density * factor}
 
@@ -1919,11 +1925,11 @@ def incar_updates(self) -> dict[str, Any]:
                 PREC="ACCURATE",
                 SIGMA=0.01,
             )
-        elif self.mode.lower() == "efg":
+        elif self.mode.lower() == "efg" and self.structure is not None:
             isotopes = {ist.split("-")[0]: ist for ist in self.isotopes}
             quad_efg = [
-                float(Species(s.name).get_nmr_quadrupole_moment(isotopes.get(s.name)))
-                for s in self.structure.species  # type: ignore
+                float(Species(sp.name).get_nmr_quadrupole_moment(isotopes.get(sp.name)))
+                for sp in self.structure.species
             ]
             updates.update(
                 ALGO="FAST",
@@ -2129,9 +2135,9 @@ def incar_updates(self) -> dict[str, Any]:
             updates |= {"ISIF": 2, "LVTOT": True, "NELMIN": 8}
             if self.set_mix:
                 updates |= {"AMIN": 0.01, "AMIX": 0.2, "BMIX": 0.001}
-            if self.auto_dipole:
-                weights = [s.species.weight for s in self.structure]  # type: ignore
-                center_of_mass = np.average(self.structure.frac_coords, weights=weights, axis=0)  # type: ignore
+            if self.auto_dipole and self.structure is not None:
+                weights = [struct.species.weight for struct in self.structure]
+                center_of_mass = np.average(self.structure.frac_coords, weights=weights, axis=0)
                 updates |= {"IDIPOL": 3, "LDIPOL": True, "DIPOL": center_of_mass}
         return updates
 
@@ -2343,8 +2349,8 @@ def write_input(
             make_dir_if_not_present (bool): Set to True if you want the
                 directory (and the whole path) to be created if it is not
                 present.
-            write_cif (bool): If true, writes a cif along with each POSCAR.
-            write_path_cif (bool): If true, writes a cif for each image.
+            write_cif (bool): If true, writes a CIF along with each POSCAR.
+            write_path_cif (bool): If true, writes a CIF for each image.
             write_endpoint_inputs (bool): If true, writes input files for
                 running endpoint calculations.
         """
diff --git a/pymatgen/io/xr.py b/pymatgen/io/xr.py
index 60a9ac01975..645c8a6910c 100644
--- a/pymatgen/io/xr.py
+++ b/pymatgen/io/xr.py
@@ -126,16 +126,16 @@ def from_str(cls, string: str, use_cores: bool = True, thresh: float = 1.0e-4) -
                 r"\d+\s+(\w+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)",
                 lines[4 + j].strip(),
             ):
-                tmp_sp = match.group(1)
+                tmp_sp = match[1]
                 if use_cores and tmp_sp[len(tmp_sp) - 2 :] == "_s":
                     continue
                 if not use_cores and tmp_sp[len(tmp_sp) - 2 :] == "_c":
                     continue
                 if tmp_sp[len(tmp_sp) - 2] == "_":
-                    sp.append(tmp_sp[0 : len(tmp_sp) - 2])
+                    sp.append(tmp_sp[: len(tmp_sp) - 2])
                 else:
                     sp.append(tmp_sp)
-                coords.append([float(match.group(i)) for i in range(2, 5)])
+                coords.append([float(match[i]) for i in range(2, 5)])
         return cls(Structure(lattice, sp, coords, coords_are_cartesian=True))
 
     @classmethod
diff --git a/pymatgen/io/xyz.py b/pymatgen/io/xyz.py
index d09c7a26edb..81430321a28 100644
--- a/pymatgen/io/xyz.py
+++ b/pymatgen/io/xyz.py
@@ -62,7 +62,7 @@ def _from_frame_str(contents) -> Molecule:
         coord_pattern = re.compile(r"(\w+)\s+([0-9\-\+\.*^eEdD]+)\s+([0-9\-\+\.*^eEdD]+)\s+([0-9\-\+\.*^eEdD]+)")
         for idx in range(2, 2 + n_sites):
             if match := coord_pattern.search(lines[idx]):
-                sp.append(match.group(1))  # this is 1-indexed
+                sp.append(match[1])  # this is 1-indexed
                 # this is 0-indexed
                 # in case of 0.0D+00 or 0.00d+01 old double precision writing
                 # replace d or D by e for ten power exponent,
@@ -92,7 +92,7 @@ def from_str(cls, contents: str) -> Self:
         pat = re.compile(frame_pattern_text, re.MULTILINE)
         mols = []
         for xyz_match in pat.finditer(contents):
-            xyz_text = xyz_match.group(0)
+            xyz_text = xyz_match[0]
             mols.append(XYZ._from_frame_str(xyz_text))
         return cls(mols)
 
diff --git a/pymatgen/io/zeopp.py b/pymatgen/io/zeopp.py
index 70f8d13e141..fa8299a2925 100644
--- a/pymatgen/io/zeopp.py
+++ b/pymatgen/io/zeopp.py
@@ -128,11 +128,11 @@ def from_str(cls, string: str) -> Self:
                 r"\d+\s+(\w+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+(?:0\s+){8}([0-9\-\.]+)",
                 line.strip(),
             ):
-                sp.append(match.group(1))
-                # coords.append([float(m.group(i)) for i in xrange(2, 5)])
+                sp.append(match[1])
+                # coords.append([float(m[i]) for i in xrange(2, 5)])
                 # Zeo++ takes x-axis along a and pymatgen takes z-axis along c
-                coords.append([float(match.group(i)) for i in [3, 4, 2]])
-                charge.append(match.group(5))
+                coords.append([float(match[i]) for i in [3, 4, 2]])
+                charge.append(match[5])
         return cls(Structure(lattice, sp, coords, site_properties={"charge": charge}))
 
     @classmethod
@@ -183,10 +183,10 @@ def from_str(cls, contents: str) -> Self:
         coord_patt = re.compile(r"(\w+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)\s+([0-9\-\.]+)")
         for idx in range(2, 2 + n_sites):
             if match := coord_patt.search(lines[idx]):
-                sp.append(match.group(1))  # this is 1-indexed
+                sp.append(match[1])  # this is 1-indexed
                 # coords.append(map(float, m.groups()[1:4]))  # this is 0-indexed
-                coords.append([float(j) for j in [match.group(i) for i in [3, 4, 2]]])
-                prop.append(float(match.group(5)))
+                coords.append([float(j) for j in [match[i] for i in [3, 4, 2]]])
+                prop.append(float(match[5]))
         return cls(Molecule(sp, coords, site_properties={"voronoi_radius": prop}))
 
     @classmethod
diff --git a/pymatgen/phonon/gruneisen.py b/pymatgen/phonon/gruneisen.py
index 1d309a81c75..a4aee2cc443 100644
--- a/pymatgen/phonon/gruneisen.py
+++ b/pymatgen/phonon/gruneisen.py
@@ -169,7 +169,7 @@ def thermal_conductivity_slack(
 
         return thermal_cond
 
-    @property  # type: ignore
+    @property
     @requires(phonopy, "This method requires phonopy to be installed")
     def tdos(self):
         """The total DOS (re)constructed from the gruneisen.yaml file."""
diff --git a/pymatgen/phonon/plotter.py b/pymatgen/phonon/plotter.py
index ad4fb598cef..4fe7295fe15 100644
--- a/pymatgen/phonon/plotter.py
+++ b/pymatgen/phonon/plotter.py
@@ -93,7 +93,7 @@ def __init__(self, stack: bool = False, sigma: float | None = None) -> None:
         # a likely user mistake is to try to pass a DOS as the first argument (similar to PhononBSPlotter) but
         # without the isinstance check, this would not raise an error and just silently cause a blank plot
         if not isinstance(stack, bool):
-            raise ValueError(
+            raise TypeError(
                 "The first argument stack expects a boolean. If you are trying to add a DOS, use the add_dos() method."
             )
         self.stack = stack
@@ -293,7 +293,7 @@ def __init__(self, bs: PhononBandStructureSymmLine, label: str | None = None) ->
                 the plot_compare method to distinguish the band structures.
         """
         if not isinstance(bs, PhononBandStructureSymmLine):
-            raise ValueError(
+            raise TypeError(
                 "PhononBSPlotter only works with PhononBandStructureSymmLine objects. "
                 "A PhononBandStructure object (on a uniform grid for instance and "
                 "not along symmetry lines won't work)"
@@ -476,7 +476,7 @@ def get_proj_plot(
                     assert 0 <= idx < len(all_sites), "one or more indices in site_comb does not exist"
                     all_indices.remove(idx)
             if len(all_indices) != 0:
-                raise Exception(f"not all {len(all_sites)} indices are included in site_comb")
+                raise ValueError(f"not all {len(all_sites)} indices are included in site_comb")
             indices = site_comb  # type: ignore[assignment]
         assert rgb_labels is None or len(rgb_labels) == len(indices), "wrong number of rgb_labels"
 
@@ -1007,7 +1007,7 @@ def __init__(self, bs: GruneisenPhononBandStructureSymmLine) -> None:
             bs: A GruneisenPhononBandStructureSymmLine object.
         """
         if not isinstance(bs, GruneisenPhononBandStructureSymmLine):
-            raise ValueError(
+            raise TypeError(
                 "GruneisenPhononBSPlotter only works with GruneisenPhononBandStructureSymmLine objects. "
                 "A GruneisenPhononBandStructure object (on a uniform grid for instance and "
                 "not along symmetry lines won't work)"
diff --git a/pymatgen/phonon/thermal_displacements.py b/pymatgen/phonon/thermal_displacements.py
index 3df4e1ff2e0..dffab4c8439 100644
--- a/pymatgen/phonon/thermal_displacements.py
+++ b/pymatgen/phonon/thermal_displacements.py
@@ -37,7 +37,7 @@
 
 sub_spgrp = partial(re.sub, r"[\s_]", "")
 
-space_groups = {sub_spgrp(k): k for k in SYMM_DATA["space_group_encoding"]}  # type: ignore
+space_groups = {sub_spgrp(k): k for k in SYMM_DATA["space_group_encoding"]}
 
 
 class ThermalDisplacementMatrices(MSONable):
@@ -97,19 +97,19 @@ def get_full_matrix(thermal_displacement: ArrayLike[ArrayLike]) -> np.ndarray[np
         Returns:
             3d numpy array including thermal displacements, first dimensions are the atoms
         """
-        matrixform = np.zeros((len(thermal_displacement), 3, 3))
-        for imat, mat in enumerate(thermal_displacement):
+        matrix_form = np.zeros((len(thermal_displacement), 3, 3))
+        for idx, mat in enumerate(thermal_displacement):
             # xx, yy, zz, yz, xz, xy
-            matrixform[imat][0][0] = mat[0]
-            matrixform[imat][1][1] = mat[1]
-            matrixform[imat][2][2] = mat[2]
-            matrixform[imat][1][2] = mat[3]
-            matrixform[imat][2][1] = mat[3]
-            matrixform[imat][0][2] = mat[4]
-            matrixform[imat][2][0] = mat[4]
-            matrixform[imat][0][1] = mat[5]
-            matrixform[imat][1][0] = mat[5]
-        return matrixform
+            matrix_form[idx][0][0] = mat[0]
+            matrix_form[idx][1][1] = mat[1]
+            matrix_form[idx][2][2] = mat[2]
+            matrix_form[idx][1][2] = mat[3]
+            matrix_form[idx][2][1] = mat[3]
+            matrix_form[idx][0][2] = mat[4]
+            matrix_form[idx][2][0] = mat[4]
+            matrix_form[idx][0][1] = mat[5]
+            matrix_form[idx][1][0] = mat[5]
+        return matrix_form
 
     @staticmethod
     def get_reduced_matrix(thermal_displacement: ArrayLike[ArrayLike]) -> np.ndarray[np.ndarray]:
@@ -203,20 +203,20 @@ def U1U2U3(self) -> list:
         Returns:
             np.array: eigenvalues of Ucart. First dimension are the atoms in the structure.
         """
-        U1U2U3 = []
+        u1u2u3_eig_vals = []
         for mat in self.thermal_displacement_matrix_cart_matrixform:
-            U1U2U3.append(np.linalg.eig(mat)[0])
-        return U1U2U3
+            u1u2u3_eig_vals.append(np.linalg.eig(mat)[0])
+        return u1u2u3_eig_vals
 
     def write_cif(self, filename: str) -> None:
-        """Write a cif including thermal displacements.
+        """Write a CIF including thermal displacements.
 
         Args:
-            filename: name of the cif file
+            filename: name of the CIF file
         """
         writer = CifWriter(self.structure)
         writer.write_file(filename)
-        # This will simply append the thermal displacement part to the cif from the CifWriter
+        # This will simply append the thermal displacement part to the CIF from the CifWriter
         # In the long run, CifWriter could be extended to handle thermal displacement matrices
         with open(filename, mode="a") as file:
             file.write("loop_ \n")
@@ -396,7 +396,7 @@ def visualize_directionality_quality_criterion(
 
             counter = 1
             # two vectors per atom
-            for _i in range(len(result)):
+            for _ in range(len(result)):
                 file.write(f"{counter} 0.2 255 0 0 1\n")
                 counter += 1
                 file.write(f"{counter} 0.2 0 0 255 1\n")
@@ -514,7 +514,7 @@ def from_structure_with_site_properties_Ucif(cls, structure: Structure, temperat
 
     @staticmethod
     def from_cif_P1(filename: str) -> list[ThermalDisplacementMatrices]:
-        """Reads a cif with P1 symmetry including positions and ADPs.
+        """Reads a CIF with P1 symmetry including positions and ADPs.
         Currently, no check of symmetry is performed as CifParser methods cannot be easily reused.
 
         Args:
diff --git a/pymatgen/symmetry/groups.py b/pymatgen/symmetry/groups.py
index d9fbc66cfdb..3ecaf8ac1d1 100644
--- a/pymatgen/symmetry/groups.py
+++ b/pymatgen/symmetry/groups.py
@@ -268,15 +268,15 @@ def __init__(self, int_symbol: str) -> None:
     def _generate_full_symmetry_ops(self) -> np.ndarray:
         symm_ops = np.array(self.generators)
         for op in symm_ops:
-            op[0:3, 3] = np.mod(op[0:3, 3], 1)
+            op[:3, 3] = np.mod(op[:3, 3], 1)
         new_ops = symm_ops
         while len(new_ops) > 0 and len(symm_ops) < self.order:
             gen_ops = []
             for g in new_ops:
                 temp_ops = np.einsum("ijk,kl", symm_ops, g)
                 for op in temp_ops:
-                    op[0:3, 3] = np.mod(op[0:3, 3], 1)
-                    ind = np.where(np.abs(1 - op[0:3, 3]) < 1e-5)
+                    op[:3, 3] = np.mod(op[:3, 3], 1)
+                    ind = np.where(np.abs(1 - op[:3, 3]) < 1e-5)
                     op[ind, 3] = 0
                     if not in_array_list(symm_ops, op):
                         gen_ops.append(op)
diff --git a/pymatgen/symmetry/kpath.py b/pymatgen/symmetry/kpath.py
index 3d4ad5ea1f3..ff555acc7fe 100644
--- a/pymatgen/symmetry/kpath.py
+++ b/pymatgen/symmetry/kpath.py
@@ -25,7 +25,7 @@
 if TYPE_CHECKING:
     from typing import Any
 
-    from pymatgen.core import Structure
+    from pymatgen.core import Composition, Structure
     from pymatgen.util.typing import SpeciesLike
 
 __author__ = "Geoffroy Hautier, Katherine Latimer, Jason Munro"
@@ -890,11 +890,11 @@ def __init__(self, structure: Structure, symprec: float = 0.01, angle_tolerance=
 
         sp = structure.site_properties
         species = [site.species for site in structure]
-        site_data = species
+        site_data: list[Composition] = species
 
         if not system_is_tri:
             warn("Non-zero 'magmom' data will be used to define unique atoms in the cell.")
-            site_data = zip(species, [tuple(vec) for vec in sp["magmom"]])  # type: ignore
+            site_data = zip(species, [tuple(vec) for vec in sp["magmom"]])  # type: ignore[assignment]
 
         unique_species: list[SpeciesLike] = []
         numbers = []
diff --git a/pymatgen/transformations/advanced_transformations.py b/pymatgen/transformations/advanced_transformations.py
index 3e44b713df6..fa1b209915f 100644
--- a/pymatgen/transformations/advanced_transformations.py
+++ b/pymatgen/transformations/advanced_transformations.py
@@ -461,7 +461,7 @@ def sort_func(struct):
         self._all_structures = sorted(all_structures, key=sort_func)
 
         if return_ranked_list:
-            return self._all_structures[0:num_to_return]
+            return self._all_structures[:num_to_return]
         return self._all_structures[0]["structure"]
 
     def __repr__(self):
@@ -638,7 +638,7 @@ def __init__(self, mag_species_spin, order_parameter=0.5, energy_model=None, **k
             if not any(ops):
                 raise ValueError("Order parameter not correctly defined.")
         else:
-            raise ValueError("Order parameter not correctly defined.")
+            raise ValueError("Order parameter not correctly defined.")  # noqa: TRY004
 
         self.mag_species_spin = mag_species_spin
         # store order parameter constraints as dicts to save implementing
@@ -860,9 +860,9 @@ def apply_transformation(
             alls = self._remove_dummy_species(alls)
             alls = self._add_spin_magnitudes(alls)  # type: ignore[arg-type]
         else:
-            for idx in range(len(alls)):
-                alls[idx]["structure"] = self._remove_dummy_species(alls[idx]["structure"])  # type: ignore[index]
-                alls[idx]["structure"] = self._add_spin_magnitudes(alls[idx]["structure"])  # type: ignore[index, arg-type]
+            for idx, struct in enumerate(alls):
+                alls[idx]["structure"] = self._remove_dummy_species(struct["structure"])  # type: ignore[index]
+                alls[idx]["structure"] = self._add_spin_magnitudes(struct["structure"])  # type: ignore[index, arg-type]
 
         try:
             num_to_return = int(return_ranked_list)
@@ -872,7 +872,7 @@ def apply_transformation(
         if num_to_return == 1 or not return_ranked_list:
             return alls[0]["structure"] if num_to_return else alls  # type: ignore[return-value, index]
 
-        # remove duplicate structures and group according to energy model
+        # Remove duplicate structures and group according to energy model
         matcher = StructureMatcher(comparator=SpinComparator())
 
         def key(struct: Structure) -> int:
@@ -880,13 +880,13 @@ def key(struct: Structure) -> int:
 
         out = []
         for _, group in groupby(sorted((dct["structure"] for dct in alls), key=key), key):  # type: ignore[arg-type, index]
-            group = list(group)  # type: ignore
+            group = list(group)  # type: ignore[assignment]
             grouped = matcher.group_structures(group)
             out.extend([{"structure": g[0], "energy": self.energy_model.get_energy(g[0])} for g in grouped])
 
         self._all_structures = sorted(out, key=lambda dct: dct["energy"])
 
-        return self._all_structures[0:num_to_return]  # type: ignore
+        return self._all_structures[:num_to_return]  # type: ignore[return-value]
 
     @property
     def is_one_to_many(self) -> bool:
@@ -1034,13 +1034,13 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
             supercell = structure * scaling
             nsp = supercell.composition[sp]
             if sp.oxi_state == ox:
-                supercell.replace_species({sp: {sp: (nsp - 1) / nsp, self.dopant: 1 / nsp}})  # type: ignore
+                supercell.replace_species({sp: {sp: (nsp - 1) / nsp, self.dopant: 1 / nsp}})
                 logger.info(f"Doping {sp} for {self.dopant} at level {1 / nsp:.3f}")
             elif self.codopant:
-                codopant = find_codopant(sp, 2 * sp.oxi_state - ox)  # type: ignore
-                supercell.replace_species({sp: {sp: (nsp - 2) / nsp, self.dopant: 1 / nsp, codopant: 1 / nsp}})  # type: ignore
+                codopant = find_codopant(sp, 2 * sp.oxi_state - ox)  # type: ignore[arg-type, operator]
+                supercell.replace_species({sp: {sp: (nsp - 2) / nsp, self.dopant: 1 / nsp, codopant: 1 / nsp}})
                 logger.info(f"Doping {sp} for {self.dopant} + {codopant} at level {1 / nsp:.3f}")
-            elif abs(sp.oxi_state) < abs(ox):  # type: ignore
+            elif abs(sp.oxi_state) < abs(ox):  # type: ignore[arg-type]
                 # Strategy: replace the target species with a
                 # combination of dopant and vacancy.
                 # We will choose the lowest oxidation state species as a
@@ -1048,20 +1048,18 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
                 # energy
                 sp_to_remove = min(
                     (s for s in comp if s.oxi_state * ox > 0),
-                    key=lambda ss: abs(ss.oxi_state),  # type: ignore
+                    key=lambda ss: abs(ss.oxi_state),  # type: ignore[arg-type]
                 )
 
                 if sp_to_remove == sp:
-                    common_charge = lcm(int(abs(sp.oxi_state)), int(abs(ox)))  # type: ignore
+                    common_charge = lcm(int(abs(sp.oxi_state)), int(abs(ox)))  # type: ignore[arg-type]
                     n_dopant = common_charge / abs(ox)
-                    nsp_to_remove = common_charge / abs(sp.oxi_state)  # type: ignore
+                    nsp_to_remove = common_charge / abs(sp.oxi_state)  # type: ignore[arg-type]
                     logger.info(f"Doping {nsp_to_remove} {sp} with {n_dopant} {self.dopant}.")
-                    supercell.replace_species(
-                        {sp: {sp: (nsp - nsp_to_remove) / nsp, self.dopant: n_dopant / nsp}}  # type: ignore
-                    )
+                    supercell.replace_species({sp: {sp: (nsp - nsp_to_remove) / nsp, self.dopant: n_dopant / nsp}})
                 else:
                     ox_diff = int(abs(round(sp.oxi_state - ox)))
-                    vac_ox = int(abs(sp_to_remove.oxi_state)) * ox_diff  # type: ignore
+                    vac_ox = int(abs(sp_to_remove.oxi_state)) * ox_diff  # type: ignore[arg-type]
                     common_charge = lcm(vac_ox, ox_diff)
                     n_dopant = common_charge / ox_diff
                     nx_to_remove = common_charge / vac_ox
@@ -1071,11 +1069,11 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
                     )
                     supercell.replace_species(
                         {
-                            sp: {sp: (nsp - n_dopant) / nsp, self.dopant: n_dopant / nsp},  # type: ignore
-                            sp_to_remove: {sp_to_remove: (nx - nx_to_remove) / nx},  # type: ignore
+                            sp: {sp: (nsp - n_dopant) / nsp, self.dopant: n_dopant / nsp},
+                            sp_to_remove: {sp_to_remove: (nx - nx_to_remove) / nx},
                         }
                     )
-            elif abs(sp.oxi_state) > abs(ox):  # type: ignore
+            elif abs(sp.oxi_state) > abs(ox):  # type: ignore[arg-type]
                 # Strategy: replace the target species with dopant and also
                 # remove some opposite charged species for charge neutrality
                 if ox > 0:
@@ -1083,10 +1081,10 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
                 else:
                     sp_to_remove = min(supercell.composition, key=lambda el: el.X)
                 # Confirm species are of opposite oxidation states.
-                assert sp_to_remove.oxi_state * sp.oxi_state < 0  # type: ignore
+                assert sp_to_remove.oxi_state * sp.oxi_state < 0  # type: ignore[operator]
 
                 ox_diff = int(abs(round(sp.oxi_state - ox)))
-                anion_ox = int(abs(sp_to_remove.oxi_state))  # type: ignore
+                anion_ox = int(abs(sp_to_remove.oxi_state))  # type: ignore[arg-type]
                 nx = supercell.composition[sp_to_remove]
                 common_charge = lcm(anion_ox, ox_diff)
                 n_dopant = common_charge / ox_diff
@@ -1094,8 +1092,8 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
                 logger.info(f"Doping {n_dopant} {sp} with {self.dopant} and removing {nx_to_remove} {sp_to_remove}.")
                 supercell.replace_species(
                     {
-                        sp: {sp: (nsp - n_dopant) / nsp, self.dopant: n_dopant / nsp},  # type: ignore
-                        sp_to_remove: {sp_to_remove: (nx - nx_to_remove) / nx},  # type: ignore
+                        sp: {sp: (nsp - n_dopant) / nsp, self.dopant: n_dopant / nsp},
+                        sp_to_remove: {sp_to_remove: (nx - nx_to_remove) / nx},
                     }
                 )
 
@@ -1233,7 +1231,7 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
         if not return_ranked_list:
             return disordered_structures[0]["structure"]
         if len(disordered_structures) > return_ranked_list:
-            disordered_structures = disordered_structures[0:return_ranked_list]
+            disordered_structures = disordered_structures[:return_ranked_list]
         return disordered_structures
 
     @property
@@ -1494,7 +1492,7 @@ def apply_transformation(self, structure: Structure) -> Structure:
         target_sc_size = self.min_length
         while sc_not_found:
             target_sc_lat_vecs = np.eye(3, 3) * target_sc_size
-            self.transformation_matrix = target_sc_lat_vecs @ np.linalg.inv(lat_vecs)  # type: ignore
+            self.transformation_matrix = target_sc_lat_vecs @ np.linalg.inv(lat_vecs)
 
             # round the entries of T and force T to be non-singular
             self.transformation_matrix = _round_and_make_arr_singular(  # type: ignore[assignment]
diff --git a/pymatgen/transformations/site_transformations.py b/pymatgen/transformations/site_transformations.py
index 189adbbcda0..220769fd0f4 100644
--- a/pymatgen/transformations/site_transformations.py
+++ b/pymatgen/transformations/site_transformations.py
@@ -442,7 +442,7 @@ def apply_transformation(self, structure: Structure, return_ranked_list: bool |
             raise ValueError("Invalid algo.")
 
         opt_s = all_structures[0]["structure"]
-        return opt_s if not return_ranked_list else all_structures[0:num_to_return]
+        return opt_s if not return_ranked_list else all_structures[:num_to_return]
 
     def __repr__(self):
         return f"PartialRemoveSitesTransformation : Indices and fraction to remove = {self.indices}, ALGO = {self.algo}"
diff --git a/pymatgen/transformations/standard_transformations.py b/pymatgen/transformations/standard_transformations.py
index ec5fa46e020..92bbe883da7 100644
--- a/pymatgen/transformations/standard_transformations.py
+++ b/pymatgen/transformations/standard_transformations.py
@@ -218,7 +218,7 @@ def from_boundary_distance(
 
         # Try to find a scaling_matrix satisfying the required boundary distance with smaller cell.
         if allow_rotation and sum(min_expand != 0) > 1:
-            min1, min2, min3 = map(int, min_expand)  # type: ignore  # map(int) just for mypy's sake
+            min1, min2, min3 = map(int, min_expand)
             scaling_matrix = [
                 [min1 or 1, 1 if min1 and min2 else 0, 1 if min1 and min3 else 0],
                 [-1 if min2 and min1 else 0, min2 or 1, 1 if min2 and min3 else 0],
@@ -279,9 +279,9 @@ def __init__(
         """
         self.species_map = species_map
         self._species_map = dict(species_map)
-        for k, v in self._species_map.items():
-            if isinstance(v, (tuple, list)):
-                self._species_map[k] = dict(v)  # type: ignore[assignment]
+        for key, val in self._species_map.items():
+            if isinstance(val, (tuple, list)):
+                self._species_map[key] = dict(val)  # type: ignore[assignment]
 
     def apply_transformation(self, structure: Structure) -> Structure:
         """Apply the transformation.
diff --git a/pymatgen/util/due.py b/pymatgen/util/due.py
index 62e27c63766..2f77758a45c 100644
--- a/pymatgen/util/due.py
+++ b/pymatgen/util/due.py
@@ -51,7 +51,7 @@ def _donothing_func(*args, **kwargs):
         raise RuntimeError("Imported due lacks .cite. DueCredit is now disabled")
 except Exception as exc:
     if not isinstance(exc, ImportError):
-        logging.getLogger("duecredit").error(f"Failed to import duecredit due to {exc}")
+        logging.getLogger("duecredit").exception("Failed to import duecredit")
     # Initiate due stub
     due = InactiveDueCreditCollector()
     BibTeX = Doi = Url = Text = _donothing_func
diff --git a/pymatgen/util/provenance.py b/pymatgen/util/provenance.py
index 4402653b9b5..7fcb5c54a4b 100644
--- a/pymatgen/util/provenance.py
+++ b/pymatgen/util/provenance.py
@@ -214,7 +214,7 @@ def __init__(
 
         # check that references are valid BibTeX
         if not isinstance(references, str):
-            raise ValueError("Invalid format for SNL reference! Should be empty string or BibTeX string.")
+            raise TypeError("Invalid format for SNL reference! Should be empty string or BibTeX string.")
         if references and not is_valid_bibtex(references):
             raise ValueError("Invalid format for SNL reference! Should be BibTeX string.")
         if len(references) > MAX_BIBTEX_CHARS:
diff --git a/pymatgen/util/string.py b/pymatgen/util/string.py
index c8d1703bb87..48a681c40cc 100644
--- a/pymatgen/util/string.py
+++ b/pymatgen/util/string.py
@@ -71,13 +71,13 @@ def to_unicode_string(self):
         with systems where the sub and superscripts are pure integers.
         """
         str_ = self.to_latex_string()
-        for m in re.finditer(r"\$_\{(\d+)\}\$", str_):
-            s1 = m.group()
-            s2 = [SUBSCRIPT_UNICODE[s] for s in m.group(1)]
+        for match in re.finditer(r"\$_\{(\d+)\}\$", str_):
+            s1 = match.group()
+            s2 = [SUBSCRIPT_UNICODE[s] for s in match[1]]
             str_ = str_.replace(s1, "".join(s2))
-        for m in re.finditer(r"\$\^\{([\d\+\-]+)\}\$", str_):
-            s1 = m.group()
-            s2 = [SUPERSCRIPT_UNICODE[s] for s in m.group(1)]
+        for match in re.finditer(r"\$\^\{([\d\+\-]+)\}\$", str_):
+            s1 = match.group()
+            s2 = [SUPERSCRIPT_UNICODE[s] for s in match[1]]
             str_ = str_.replace(s1, "".join(s2))
         return str_
 
@@ -416,4 +416,4 @@ def disordered_formula(disordered_struct, symbols=("x", "y", "z"), fmt="plain"):
     disordered_formula.append(" ")
     disordered_formula += [f"{key}={formula_double_format(val)} " for key, val in variable_map.items()]
 
-    return "".join(map(str, disordered_formula))[0:-1]
+    return "".join(map(str, disordered_formula))[:-1]
diff --git a/pymatgen/vis/plotters.py b/pymatgen/vis/plotters.py
index 1692c923562..5670e24f8ae 100644
--- a/pymatgen/vis/plotters.py
+++ b/pymatgen/vis/plotters.py
@@ -10,9 +10,10 @@
 
 
 class SpectrumPlotter:
-    """Plot Spectrum objects and subclasses. Note that the interface
-    is extremely flexible given that there are many different ways in which
-    people want to view spectra. The typical usage is:
+    """Plot Spectrum objects and subclasses.
+
+    Note that the interface is extremely flexible given that there are many
+    different ways in which people want to view spectra. The typical usage is:
 
         # Initializes plotter with some optional args. Defaults are usually
         # fine,
@@ -129,6 +130,7 @@ def save_plot(self, filename: str, **kwargs):
 
         Args:
             filename (str): Filename to write to. Must include extension to specify image format.
+            kwargs: passed to get_plot.
         """
         self.get_plot(**kwargs)
         plt.savefig(filename)
diff --git a/pymatgen/vis/structure_vtk.py b/pymatgen/vis/structure_vtk.py
index b309372422c..c2329591744 100644
--- a/pymatgen/vis/structure_vtk.py
+++ b/pymatgen/vis/structure_vtk.py
@@ -629,11 +629,11 @@ def add_faces(self, faces, color, opacity=0.35):
             else:
                 raise ValueError("Number of points for a face should be >= 3")
 
-    def add_edges(self, edges, type="line", linewidth=2, color=(0.0, 0.0, 0.0)):
+    def add_edges(self, edges, type="line", linewidth=2, color=(0.0, 0.0, 0.0)):  # noqa: A002
         """
         Args:
             edges (): List of edges
-            type ():
+            type (): placeholder
             linewidth (): Width of line
             color (nd.array/tuple): RGB color.
         """
@@ -702,7 +702,7 @@ def add_bonds(self, neighbors, center, color=None, opacity=None, radius=0.1):
         self.ren.AddActor(actor)
 
     def add_picker_fixed(self):
-        """Create a cell picker.Returns:"""
+        """Create a cell picker."""
         picker = vtk.vtkCellPicker()
 
         # Create a Python function to create the text for the text mapper used
@@ -772,6 +772,7 @@ class StructureInteractorStyle(TrackballCamera):
     """A custom interactor style for visualizing structures."""
 
     def __init__(self, parent):
+        """Initialize StructureInteractorStyle."""
         self.parent = parent
         self.AddObserver("LeftButtonPressEvent", self.leftButtonPressEvent)
         self.AddObserver("MouseMoveEvent", self.mouseMoveEvent)
@@ -779,14 +780,17 @@ def __init__(self, parent):
         self.AddObserver("KeyPressEvent", self.keyPressEvent)
 
     def leftButtonPressEvent(self, obj, event):
+        """Left mouse button press event."""
         self.mouse_motion = 0
         self.OnLeftButtonDown()
 
     def mouseMoveEvent(self, obj, event):
+        """Mouse move event."""
         self.mouse_motion = 1
         self.OnMouseMove()
 
     def leftButtonReleaseEvent(self, obj, event):
+        """Left mouse button release event."""
         ren = obj.GetCurrentRenderer()
         iren = ren.GetRenderWindow().GetInteractor()
         if self.mouse_motion == 0:
@@ -795,6 +799,7 @@ def leftButtonReleaseEvent(self, obj, event):
         self.OnLeftButtonUp()
 
     def keyPressEvent(self, obj, _event):
+        """Key press event."""
         parent = obj.GetCurrentRenderer().parent
         sym = parent.iren.GetKeySym()
 
@@ -873,19 +878,19 @@ def make_movie(structures, output_filename="movie.mp4", zoom=1.0, fps=20, bitrat
         vis.write_image(filename.format(idx), 3)
     filename = f"image%0{sig_fig}d.png"
     args = ["ffmpeg", "-y", "-i", filename, "-q:v", str(quality), "-r", str(fps), "-b:v", str(bitrate), output_filename]
-    with subprocess.Popen(args) as p:
-        p.communicate()
+    with subprocess.Popen(args) as process:
+        process.communicate()
 
 
 class MultiStructuresVis(StructureVis):
     """Visualization for multiple structures."""
 
-    DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = dict(
-        time_between_frames=0.1,
-        looping_type="restart",
-        number_of_loops=1,
-        time_between_loops=1.0,
-    )
+    DEFAULT_ANIMATED_MOVIE_OPTIONS: ClassVar[dict[str, str | float]] = {
+        "time_between_frames": 0.1,
+        "looping_type": "restart",
+        "number_of_loops": 1,
+        "time_between_loops": 1.0,
+    }
 
     def __init__(
         self,
@@ -1049,7 +1054,7 @@ def apply_tags(self):
     def set_animated_movie_options(self, animated_movie_options=None):
         """
         Args:
-            animated_movie_options ():
+            animated_movie_options (): animated movie options.
         """
         if animated_movie_options is None:
             self.animated_movie_options = self.DEFAULT_ANIMATED_MOVIE_OPTIONS.copy()
@@ -1138,9 +1143,11 @@ class MultiStructuresInteractorStyle(StructureInteractorStyle):
     """Interactor for MultiStructureVis."""
 
     def __init__(self, parent) -> None:
+        """Initialize MultiStructuresInteractorStyle."""
         StructureInteractorStyle.__init__(self, parent=parent)
 
     def keyPressEvent(self, obj, event):
+        """Key press event."""
         parent = obj.GetCurrentRenderer().parent
         sym = parent.iren.GetKeySym()
 
diff --git a/pyproject.toml b/pyproject.toml
index 0fbc3fe9d70..e520c857330 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -188,57 +188,54 @@ target-version = "py39"
 line-length = 120
 
 [tool.ruff.lint]
-select = [
-    "B", # flake8-bugbear
-    "C4", # flake8-comprehensions
-    "D", # pydocstyle
-    "E", # pycodestyle error
-    "EXE", # flake8-executable
-    "F", # pyflakes
-    "FA", # flake8-future-annotations
-    "FBT003", # boolean-positional-value-in-call
-    "FLY", # flynt
-    "I", # isort
-    "ICN", # flake8-import-conventions
-    "ISC", # flake8-implicit-str-concat
-    "NPY201", # numpy 2.0
-    "PD", # pandas-vet
-    "PERF", # perflint
-    "PIE", # flake8-pie
-    "PL", # pylint
-    "PLR0402",
-    "PLR1714",
-    "PLR5501",
-    "PT", # flake8-pytest-style
-    "PYI", # flakes8-pyi
-    "Q", # flake8-quotes
-    "RET", # flake8-return
-    "RSE", # flake8-raise
-    "RUF", # Ruff-specific rules
-    "SIM", # flake8-simplify
-    "SLOT", # flake8-slots
-    "TCH", # flake8-type-checking
-    "TID", # flake8-tidy-imports
-    "UP", # pyupgrade
-    "W", # pycodestyle warning
-    "YTT", # flake8-2020
-]
+select = ["ALL"]
 ignore = [
-    "B023", # Function definition does not bind loop variable
-    "B028", # No explicit stacklevel keyword argument found
-    "B904", # Within an except clause, raise exceptions with ...
-    "C408", # unnecessary-collection-call
-    "D105", # Missing docstring in magic method
-    "D205", # 1 blank line required between summary line and description
-    "D212", # Multi-line docstring summary should start at the first line
-    "PD901", # pandas-df-variable-name
-    "PERF203", # try-except-in-loop
-    "PERF401", # manual-list-comprehension
-    "PLR", # pylint refactor
-    "PLW2901", # Outer for loop variable overwritten by inner assignment target
-    "PT013", # pytest-incorrect-pytest-import
-    "PTH", # prefer pathlib to os.path
-    "SIM105", # Use contextlib.suppress() instead of try-except-pass
+  # Rule families
+  "ANN",  # flake8-annotations (not ready, require types for ALL args)
+  "ARG",  # Check for unused function arguments
+  "BLE",  # General catch of Exception
+  "C90",  # Check for functions with a high McCabe complexity
+  "COM",  # flake8-commas (conflict with line wrapper)
+  "CPY",  # Missing copyright notice at top of file (need preview mode)
+  "EM",   # Format nice error messages
+  "ERA",  # Check for commented-out code
+  "FIX",  # Check for FIXME, TODO and other developer notes
+  "FURB", # refurb (need preview mode, too many preview errors)
+  "G",    # validate logging format strings
+  "INP",  # Ban PEP-420 implicit namespace packages
+  "N",    # pep8-naming (many var/arg names are intended)
+  "NPY",  # NumPy-specific rules (TODO: enable this)
+  "PTH",  # Prefer pathlib over os.path
+  "S",    # flake8-bandit (TODO: enable this)
+  "SLF",  # Access "private" class members
+  "T20",  # Check for print/pprint
+  "TD",   # TODO tags related
+
+  # Single rules
+  "B023",    # Function definition does not bind loop variable
+  "B028",    # No explicit stacklevel keyword argument found
+  "B904",    # Within an except clause, raise exceptions with ...
+  "C408",    # unnecessary-collection-call
+  "D105",    # Missing docstring in magic method
+  "D205",    # 1 blank line required between summary line and description
+  "D212",    # Multi-line docstring summary should start at the first line
+  "DTZ003",  # TODO: fix this (issue #3791)
+  "FBT001",  # Boolean-typed positional argument in function definition
+  "FBT002",  # Boolean default positional argument in function
+  "PD901",   # pandas-df-variable-name
+  "PERF203", # try-except-in-loop
+  "PERF401", # manual-list-comprehension
+  "PLR0911", # too many return statements
+  "PLR0912", # too many branches
+  "PLR0913", # too many arguments
+  "PLR0915", # too many statements
+  "PLR2004", # magic values in comparison
+  "PLW2901", # Outer for loop variable overwritten by inner assignment target
+  "PT013",   # pytest-incorrect-pytest-import
+  "SIM105",  # Use contextlib.suppress() instead of try-except-pass
+  "TRY003",  # Avoid specifying long messages outside the exception class
+  "TRY300",  # Checks for return statements in try blocks
+  "TRY301",  # Checks for raise statements within try blocks
 ]
 pydocstyle.convention = "google"
 isort.required-imports = ["from __future__ import annotations"]
@@ -249,10 +246,9 @@ docstring-code-format = true
 
 [tool.ruff.lint.per-file-ignores]
 "__init__.py" = ["F401"]
-"tests/**" = ["ANN201", "D", "S101"]
+"tests/**" = ["ANN201", "D", "PLR0124"]
 "tasks.py" = ["D"]
 "pymatgen/analysis/*" = ["D"]
-"pymatgen/vis/*" = ["D"]
 "pymatgen/io/*" = ["D"]
 "dev_scripts/*" = ["D"]
 
diff --git a/tasks.py b/tasks.py
index 33220fc4871..3303ed7043e 100644
--- a/tasks.py
+++ b/tasks.py
@@ -89,11 +89,11 @@ def publish(ctx: Context) -> None:
 
 @task
 def set_ver(ctx: Context, version: str):
-    with open("setup.py") as file:
+    with open("setup.py", encoding="utf-8") as file:
         contents = file.read()
         contents = re.sub(r"version=([^,]+),", f"version={version!r},", contents)
 
-    with open("setup.py", mode="w") as file:
+    with open("setup.py", mode="w", encoding="utf-8") as file:
         file.write(contents)
 
 
@@ -105,7 +105,7 @@ def release_github(ctx: Context, version: str) -> None:
     Args:
         version (str): The version.
     """
-    with open("docs/CHANGES.md") as file:
+    with open("docs/CHANGES.md", encoding="utf-8") as file:
         contents = file.read()
     tokens = re.split(r"\-+", contents)
     desc = tokens[1].strip()
@@ -123,6 +123,7 @@ def release_github(ctx: Context, version: str) -> None:
         "https://api.github.com/repos/materialsproject/pymatgen/releases",
         data=json.dumps(payload),
         headers={"Authorization": f"token {os.environ['GITHUB_RELEASES_TOKEN']}"},
+        timeout=600,
     )
     print(response.text)
 
@@ -134,7 +135,7 @@ def post_discourse(version: str) -> None:
     Args:
         version (str): The version.
     """
-    with open("CHANGES.rst") as file:
+    with open("CHANGES.rst", encoding="utf-8") as file:
         contents = file.read()
     tokens = re.split(r"\-+", contents)
     desc = tokens[1].strip()
@@ -152,6 +153,7 @@ def post_discourse(version: str) -> None:
             "api_username": os.environ["DISCOURSE_API_USERNAME"],
             "api_key": os.environ["DISCOURSE_API_KEY"],
         },
+        timeout=600,
     )
     print(response.text)
 
@@ -167,15 +169,15 @@ def update_changelog(ctx: Context, version: str | None = None, dry_run: bool = F
         dry_run (bool, optional): If True, the function will only print the changes without
             updating the actual change log file. Defaults to False.
     """
-    version = version or f"{datetime.datetime.now():%Y.%-m.%-d}"
+    version = version or f"{datetime.datetime.now(tz=datetime.timezone.utc):%Y.%-m.%-d}"
     output = subprocess.check_output(["git", "log", "--pretty=format:%s", f"v{__version__}..HEAD"])
     lines = []
     ignored_commits = []
     for line in output.decode("utf-8").strip().split("\n"):
         re_match = re.match(r"Merge pull request \#(\d+) from (.*)", line)
         if re_match and "materialsproject/dependabot/pip" not in line:
-            pr_number = re_match.group(1)
-            contributor, pr_name = re_match.group(2).split("/", 1)
+            pr_number = re_match[1]
+            contributor, pr_name = re_match[2].split("/", 1)
             response = requests.get(
                 f"https://api.github.com/repos/materialsproject/pymatgen/pulls/{pr_number}", timeout=600
             )
@@ -189,7 +191,7 @@ def update_changelog(ctx: Context, version: str | None = None, dry_run: bool = F
                         break
                     lines += [f"    {ll}"]
         ignored_commits += [line]
-    with open("docs/CHANGES.md") as file:
+    with open("docs/CHANGES.md", encoding="utf-8") as file:
         contents = file.read()
     delim = "##"
     tokens = contents.split(delim)
@@ -197,7 +199,7 @@ def update_changelog(ctx: Context, version: str | None = None, dry_run: bool = F
     if dry_run:
         print(tokens[0] + "##".join(tokens[1:]))
     else:
-        with open("docs/CHANGES.md", mode="w") as file:
+        with open("docs/CHANGES.md", mode="w", encoding="utf-8") as file:
             file.write(tokens[0] + "##".join(tokens[1:]))
         ctx.run("open docs/CHANGES.md")
     print("The following commit messages were not included...")
@@ -214,7 +216,7 @@ def release(ctx: Context, version: str | None = None, nodoc: bool = False) -> No
         version (str, optional): The version to release.
         nodoc (bool, optional): Whether to skip documentation generation.
     """
-    version = version or f"{datetime.datetime.now():%Y.%-m.%-d}"
+    version = version or f"{datetime.datetime.now(tz=datetime.timezone.utc):%Y.%-m.%-d}"
     ctx.run("rm -r dist build pymatgen.egg-info", warn=True)
     set_ver(ctx, version)
     if not nodoc:
diff --git a/tests/analysis/test_interface_reactions.py b/tests/analysis/test_interface_reactions.py
index 9b4483ba2c0..3c47a6f9f3c 100644
--- a/tests/analysis/test_interface_reactions.py
+++ b/tests/analysis/test_interface_reactions.py
@@ -143,12 +143,12 @@ def setUp(self):
             use_hull_energy=False,
         )
         with pytest.raises(
-            ValueError,
+            TypeError,
             match="Please use the GrandPotentialInterfacialReactivity "
             "class for interfacial reactions with open elements!",
         ):
             _ = InterfacialReactivity(Composition("Li2O2"), Composition("Li"), pd=self.gpd, norm=True)
-        with pytest.raises(ValueError, match="Please provide non-grand phase diagram to compute no_mixing_energy!"):
+        with pytest.raises(TypeError, match="Please provide non-grand phase diagram to compute no_mixing_energy!"):
             _ = GrandPotentialInterfacialReactivity(
                 Composition("O2"),
                 Composition("Mn"),
diff --git a/tests/core/test_composition.py b/tests/core/test_composition.py
index e55860df0d0..f520438c15b 100644
--- a/tests/core/test_composition.py
+++ b/tests/core/test_composition.py
@@ -633,7 +633,7 @@ def test_oxi_state_guesses(self):
             {"V": 5, "O": -2},
         )
 
-        expected_oxi_guesses = dict(Li=1, Fe=2, P=5, O=-2)
+        expected_oxi_guesses = {"Li": 1, "Fe": 2, "P": 5, "O": -2}
         # max_sites for very large composition - should timeout if incorrect
         assert Composition("Li10000Fe10000P10000O40000").oxi_state_guesses(max_sites=7)[0] == expected_oxi_guesses
 
diff --git a/tests/core/test_tensors.py b/tests/core/test_tensors.py
index ec794da99f5..28548c3c3ba 100644
--- a/tests/core/test_tensors.py
+++ b/tests/core/test_tensors.py
@@ -159,7 +159,7 @@ def test_einsum_sequence(self):
         test = Tensor(np.arange(0, 3**4).reshape((3, 3, 3, 3)))
         assert_allclose([0, 27, 54], test.einsum_sequence([x] * 3))
         assert test.einsum_sequence([np.eye(3)] * 2) == 360
-        with pytest.raises(ValueError, match="other tensors must be list of tensors or tensor input"):
+        with pytest.raises(TypeError, match="other tensors must be list of tensors or tensor input"):
             test.einsum_sequence(Tensor(np.zeros(3)))
 
     def test_symmetrized(self):
diff --git a/tests/core/test_xcfunc.py b/tests/core/test_xcfunc.py
index be6b89c812d..1cc64bbebc8 100644
--- a/tests/core/test_xcfunc.py
+++ b/tests/core/test_xcfunc.py
@@ -1,20 +1,25 @@
 from __future__ import annotations
 
+import pytest
+
 from pymatgen.core.xcfunc import XcFunc
 from pymatgen.util.testing import PymatgenTest
 
 
 class TestLibxcFunc(PymatgenTest):
-    def test_xcfunc_api(self):
-        """Testing XcFunc API."""
+    def setUp(self) -> None:
+        self.ixc_11 = XcFunc.from_abinit_ixc(11)
+
+    def test_aliases(self):
         # Aliases should be unique
         assert len(XcFunc.aliases()) == len(set(XcFunc.aliases()))
 
+    def test_lda(self):
         # LDA-Teter
         ixc_1 = XcFunc.from_abinit_ixc(1)
         assert ixc_1.type == "LDA"
         assert ixc_1.name == "LDA_XC_TETER93"
-        assert ixc_1 == ixc_1
+        assert ixc_1 == ixc_1  # test __eq__
         assert ixc_1 == "LDA_XC_TETER93"
         assert ixc_1 != "PBE"
         assert ixc_1.name not in XcFunc.aliases()
@@ -28,7 +33,9 @@ def test_xcfunc_api(self):
         assert ixc_7.name == XcFunc.from_name(ixc_7.name)
         assert ixc_7 != ixc_1
 
+    def test_gga_pbe(self):
         # GGA-PBE from ixc == 11 (in aliases)
+        ixc_1 = XcFunc.from_abinit_ixc(1)
         ixc_11 = XcFunc.from_abinit_ixc(11)
         assert ixc_11.type == "GGA"
         assert ixc_11.name == "PBE"
@@ -42,25 +49,29 @@ def test_xcfunc_api(self):
         assert "PBE" in dct
         assert ixc_11 in dct
 
-        # Test if object can be serialized with Pickle.
-        self.serialize_with_pickle(ixc_11)
+    def test_pickle_serialize(self):
+        # Test if object can be serialized with Pickle
+        self.serialize_with_pickle(self.ixc_11)
 
+    @pytest.mark.skip()
+    def test_msonable(self):
         # Test if object supports MSONable
         # TODO
-        # ixc_11.x.as_dict()
-        # self.assertMSONable(ixc_11)
+        self.ixc_11.x.as_dict()
+        self.assertMSONable(self.ixc_11)
 
+    def test_from(self):
         # GGA-PBE from ixc given in abinit-libxc mode
         ixc_101130 = XcFunc.from_abinit_ixc(-101130)
         assert ixc_101130.type == "GGA"
         assert ixc_101130.name == "PBE"
-        assert ixc_101130 == ixc_11
+        assert ixc_101130 == self.ixc_11
 
         # GGA-PBE built from name
         gga_pbe = XcFunc.from_name("PBE")
         assert gga_pbe.type == "GGA"
         assert gga_pbe.name == "PBE"
-        assert ixc_11 == gga_pbe
+        assert self.ixc_11 == gga_pbe
 
         # Use X from GGA and C from LDA!
         unknown_xc = XcFunc.from_name("GGA_X_PBE+ LDA_C_PW")
diff --git a/tests/io/aims/test_aims_inputs.py b/tests/io/aims/test_aims_inputs.py
index 47c0f59d792..d39baafd277 100644
--- a/tests/io/aims/test_aims_inputs.py
+++ b/tests/io/aims/test_aims_inputs.py
@@ -77,23 +77,23 @@ def test_read_h2o_in(tmp_path: Path):
     assert h2o.structure == h2o_from_dct.structure
 
 
-def check_wrong_type_aims_cube(type, exp_err):
+def check_wrong_type_aims_cube(cube_type, exp_err):
     with pytest.raises(ValueError, match=exp_err):
-        AimsCube(type=type)
+        AimsCube(type=cube_type)
 
 
 def test_aims_cube():
-    check_wrong_type_aims_cube(type="INCORRECT_TYPE", exp_err="Cube type undefined")
+    check_wrong_type_aims_cube(cube_type="INCORRECT_TYPE", exp_err="Cube type undefined")
 
     for cube_type in ALLOWED_AIMS_CUBE_TYPES_STATE:
         check_wrong_type_aims_cube(
-            type=cube_type,
+            cube_type=cube_type,
             exp_err=f"{cube_type=} must have a state associated with it",
         )
 
     for cube_type in ALLOWED_AIMS_CUBE_TYPES:
         check_wrong_type_aims_cube(
-            type=f"{cube_type} 1",
+            cube_type=f"{cube_type} 1",
             exp_err=f"{cube_type=} can not have a state associated with it",
         )
 
diff --git a/tests/io/lobster/test_inputs.py b/tests/io/lobster/test_inputs.py
index 574676952d6..646a2f70eb3 100644
--- a/tests/io/lobster/test_inputs.py
+++ b/tests/io/lobster/test_inputs.py
@@ -1839,10 +1839,10 @@ def test_dict_functionality(self):
         assert len_after == len_before - 1
 
         # Test case sensitivity of |= operator
-        self.Lobsterin["skipCOHP"] = True  # Camel case
+        self.Lobsterin |= {"skipCOHP": True}  # Camel case
         assert self.Lobsterin["skipcohp"] is True
 
-        self.Lobsterin["skipcohp"] = False  # lower case
+        self.Lobsterin |= {"skipcohp": False}  # lower case
         assert self.Lobsterin["skipcohp"] is False
 
     def test_read_write_lobsterin(self):
diff --git a/tests/io/test_cif.py b/tests/io/test_cif.py
index b9d8644bc6a..f536a4f4021 100644
--- a/tests/io/test_cif.py
+++ b/tests/io/test_cif.py
@@ -163,7 +163,7 @@ class TestCifIO(PymatgenTest):
     def test_cif_parser(self):
         parser = CifParser(f"{TEST_FILES_DIR}/cif/LiFePO4.cif")
         for struct in parser.parse_structures():
-            assert struct.formula == "Li4 Fe4 P4 O16", "Incorrectly parsed cif."
+            assert struct.formula == "Li4 Fe4 P4 O16", "Incorrectly parsed CIF"
 
         parser = CifParser(f"{TEST_FILES_DIR}/cif/V2O3.cif")
         for struct in parser.parse_structures():
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index d0a8312ba87..ceb2d8e5424 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -170,7 +170,6 @@ class TestMITMPRelaxSet(PymatgenTest):
     def setUpClass(cls):
         cls.set = MITRelaxSet
         cls.mp_set = MPRelaxSet
-        cls.monkeypatch = MonkeyPatch()
 
         filepath = f"{VASP_IN_DIR}/POSCAR"
         cls.structure = Structure.from_file(filepath)
@@ -256,8 +255,8 @@ def test_potcar_validation(self):
         structure = Structure(self.lattice, ["P", "Fe"], self.coords)
         # Use pytest's monkeypatch to temporarily point pymatgen to a directory
         # containing the wrong POTCARs (LDA potcars in a PBE directory)
-        with self.monkeypatch.context() as m:
-            m.setitem(SETTINGS, "PMG_VASP_PSP_DIR", str(f"{VASP_IN_DIR}/wrong_potcars"))
+        with MonkeyPatch().context() as monkeypatch:
+            monkeypatch.setitem(SETTINGS, "PMG_VASP_PSP_DIR", str(f"{VASP_IN_DIR}/wrong_potcars"))
             with pytest.warns(BadInputSetWarning, match="not known by pymatgen"):
                 _ = self.set(structure).potcar
 
diff --git a/tests/symmetry/test_analyzer.py b/tests/symmetry/test_analyzer.py
index b4d602d75e9..a1a19edc4ba 100644
--- a/tests/symmetry/test_analyzer.py
+++ b/tests/symmetry/test_analyzer.py
@@ -263,76 +263,75 @@ def test_get_ir_reciprocal_mesh_map(self):
 
     def test_get_conventional_standard_structure(self):
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/bcc_1927.cif")
-        assert structure == structure
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == (90, 90, 90)
-        assert conv.lattice.lengths == approx([9.1980270633769461] * 3)
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == (90, 90, 90)
+        assert conventional.lattice.lengths == approx([9.1980270633769461] * 3)
 
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/btet_1915.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == (90, 90, 90)
-        assert conv.lattice.a == approx(5.0615106678044235)
-        assert conv.lattice.b == approx(5.0615106678044235)
-        assert conv.lattice.c == approx(4.2327080177761687)
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == (90, 90, 90)
+        assert conventional.lattice.a == approx(5.0615106678044235)
+        assert conventional.lattice.b == approx(5.0615106678044235)
+        assert conventional.lattice.c == approx(4.2327080177761687)
 
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/orci_1010.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == (90, 90, 90)
-        assert conv.lattice.a == approx(2.9542233922299999)
-        assert conv.lattice.b == approx(4.6330325651443296)
-        assert conv.lattice.c == approx(5.373703587040775)
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == (90, 90, 90)
+        assert conventional.lattice.a == approx(2.9542233922299999)
+        assert conventional.lattice.b == approx(4.6330325651443296)
+        assert conventional.lattice.c == approx(5.373703587040775)
 
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/orcc_1003.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == (90, 90, 90)
-        assert conv.lattice.a == approx(4.1430033493799998)
-        assert conv.lattice.b == approx(31.437979757624728)
-        assert conv.lattice.c == approx(3.99648651)
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == (90, 90, 90)
+        assert conventional.lattice.a == approx(4.1430033493799998)
+        assert conventional.lattice.b == approx(31.437979757624728)
+        assert conventional.lattice.c == approx(3.99648651)
 
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/orac_632475.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == (90, 90, 90)
-        assert conv.lattice.lengths == approx([3.1790663399999999, 9.9032878699999998, 3.5372412099999999])
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == (90, 90, 90)
+        assert conventional.lattice.lengths == approx([3.1790663399999999, 9.9032878699999998, 3.5372412099999999])
 
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/monoc_1028.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == approx([90, 117.53832420192903, 90])
-        assert conv.lattice.lengths == approx([14.033435583000625, 3.96052850731, 6.8743926325200002])
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == approx([90, 117.53832420192903, 90])
+        assert conventional.lattice.lengths == approx([14.033435583000625, 3.96052850731, 6.8743926325200002])
         structure = Structure.from_file(f"{TEST_FILES_DIR}/cif/hex_1170.cif")
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.angles == approx([90, 90, 120])
-        assert conv.lattice.lengths == approx([3.699919902005897, 3.699919902005897, 6.9779585500000003])
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.angles == approx([90, 90, 120])
+        assert conventional.lattice.lengths == approx([3.699919902005897, 3.699919902005897, 6.9779585500000003])
 
         STRUCTURE = f"{TEST_FILES_DIR}/symmetry/analyzer/tric_684654.json"
 
         structure = Structure.from_file(STRUCTURE)
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure()
-        assert conv.lattice.alpha == approx(74.09581916308757)
-        assert conv.lattice.beta == approx(75.72817279281173)
-        assert conv.lattice.gamma == approx(63.63234318667333)
-        assert conv.lattice.a == approx(3.741372924048738)
-        assert conv.lattice.b == approx(3.9883228679270686)
-        assert conv.lattice.c == approx(7.288495840048958)
+        conventional = spga.get_conventional_standard_structure()
+        assert conventional.lattice.alpha == approx(74.09581916308757)
+        assert conventional.lattice.beta == approx(75.72817279281173)
+        assert conventional.lattice.gamma == approx(63.63234318667333)
+        assert conventional.lattice.a == approx(3.741372924048738)
+        assert conventional.lattice.b == approx(3.9883228679270686)
+        assert conventional.lattice.c == approx(7.288495840048958)
 
         structure = Structure.from_file(STRUCTURE)
         structure.add_site_property("magmom", [1.0] * len(structure))
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure(keep_site_properties=True)
-        assert conv.site_properties["magmom"] == [1.0] * len(conv)
+        conventional = spga.get_conventional_standard_structure(keep_site_properties=True)
+        assert conventional.site_properties["magmom"] == [1.0] * len(conventional)
 
         structure = Structure.from_file(STRUCTURE)
         structure.add_site_property("magmom", [1.0] * len(structure))
         spga = SpacegroupAnalyzer(structure, symprec=1e-2)
-        conv = spga.get_conventional_standard_structure(keep_site_properties=False)
-        assert conv.site_properties.get("magmom") is None
+        conventional = spga.get_conventional_standard_structure(keep_site_properties=False)
+        assert conventional.site_properties.get("magmom") is None
 
     def test_get_primitive_standard_structure(self):
         for file_name, expected_angles, expected_abc in [
diff --git a/tests/util/test_provenance.py b/tests/util/test_provenance.py
index 08bc1c0cedc..12ebbb2b13b 100644
--- a/tests/util/test_provenance.py
+++ b/tests/util/test_provenance.py
@@ -1,6 +1,8 @@
+"""Unit tests for StructureNL (SNL) format."""
+
 from __future__ import annotations
 
-import datetime
+from datetime import datetime, timedelta, timezone
 from unittest import TestCase
 
 import numpy as np
@@ -9,10 +11,6 @@
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.util.provenance import Author, HistoryNode, StructureNL
 
-"""
-Unit tests for StructureNL (SNL) format
-"""
-
 __author__ = "Anubhav Jain"
 __credits__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
@@ -98,7 +96,7 @@ def test_references(self):
 
         # An empty list should not work
         with pytest.raises(
-            ValueError,
+            TypeError,
             match="Invalid format for SNL reference! Should be empty string or BibTeX string.",
         ):
             StructureNL(self.struct, self.hulk, references=[])
@@ -155,7 +153,7 @@ def test_remarks(self):
 
     def test_eq(self):
         # test basic Equal()
-        created_at = datetime.datetime.now()
+        created_at = datetime.now(tz=timezone.utc)
         struct_nl = StructureNL(
             self.struct,
             self.hulk,
@@ -179,7 +177,7 @@ def test_eq(self):
         assert struct_nl == struct_nl2
 
         # change the created at date, now they are no longer equal
-        created_at = datetime.datetime.now() + datetime.timedelta(days=-1)
+        created_at = datetime.now(tz=timezone.utc) + timedelta(days=-1)
         snl_new_date = StructureNL(
             self.struct,
             self.hulk,

From a1aecb914341d2ae1831be02c556fe67dfc58e96 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 21 Jun 2024 08:38:09 -0700
Subject: [PATCH 41/95] Generated locked dependencies using uv.

---
 requirements.txt | 88 ++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 88 insertions(+)
 create mode 100644 requirements.txt

diff --git a/requirements.txt b/requirements.txt
new file mode 100644
index 00000000000..62faf1e6ecb
--- /dev/null
+++ b/requirements.txt
@@ -0,0 +1,88 @@
+# This file was autogenerated by uv via the following command:
+#    uv pip compile pyproject.toml -o requirements.txt
+certifi==2024.6.2
+    # via requests
+charset-normalizer==3.3.2
+    # via requests
+contourpy==1.2.1
+    # via matplotlib
+cycler==0.12.1
+    # via matplotlib
+fonttools==4.53.0
+    # via matplotlib
+idna==3.7
+    # via requests
+joblib==1.4.2
+    # via pymatgen (pyproject.toml)
+kiwisolver==1.4.5
+    # via matplotlib
+latexcodec==3.0.0
+    # via pybtex
+matplotlib==3.9.0
+    # via pymatgen (pyproject.toml)
+monty==2024.5.24
+    # via pymatgen (pyproject.toml)
+mpmath==1.3.0
+    # via sympy
+networkx==3.3
+    # via pymatgen (pyproject.toml)
+numpy==2.0.0
+    # via
+    #   pymatgen (pyproject.toml)
+    #   contourpy
+    #   matplotlib
+    #   pandas
+    #   scipy
+    #   spglib
+packaging==24.1
+    # via
+    #   matplotlib
+    #   plotly
+palettable==3.3.3
+    # via pymatgen (pyproject.toml)
+pandas==2.2.2
+    # via pymatgen (pyproject.toml)
+pillow==10.3.0
+    # via matplotlib
+plotly==5.22.0
+    # via pymatgen (pyproject.toml)
+pybtex==0.24.0
+    # via pymatgen (pyproject.toml)
+pyparsing==3.1.2
+    # via matplotlib
+python-dateutil==2.9.0.post0
+    # via
+    #   matplotlib
+    #   pandas
+pytz==2024.1
+    # via pandas
+pyyaml==6.0.1
+    # via pybtex
+requests==2.32.3
+    # via pymatgen (pyproject.toml)
+ruamel-yaml==0.18.6
+    # via pymatgen (pyproject.toml)
+ruamel-yaml-clib==0.2.8
+    # via ruamel-yaml
+scipy==1.13.1
+    # via pymatgen (pyproject.toml)
+six==1.16.0
+    # via
+    #   pybtex
+    #   python-dateutil
+spglib==2.4.0
+    # via pymatgen (pyproject.toml)
+sympy==1.12.1
+    # via pymatgen (pyproject.toml)
+tabulate==0.9.0
+    # via pymatgen (pyproject.toml)
+tenacity==8.4.1
+    # via plotly
+tqdm==4.66.4
+    # via pymatgen (pyproject.toml)
+tzdata==2024.1
+    # via pandas
+uncertainties==3.2.1
+    # via pymatgen (pyproject.toml)
+urllib3==2.2.2
+    # via requests

From 6d2ea8223779b9356ce33c9866cfb9ee1932ff2e Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 21 Jun 2024 10:03:07 -0700
Subject: [PATCH 42/95] Update developer guide with a workflow.

---
 docs/contributing.md | 92 +++++++++++++++++++++++++++++++++-----------
 1 file changed, 70 insertions(+), 22 deletions(-)

diff --git a/docs/contributing.md b/docs/contributing.md
index b568dacc247..6654f01f446 100644
--- a/docs/contributing.md
+++ b/docs/contributing.md
@@ -4,55 +4,90 @@ title: Contributing
 nav_order: 6
 ---
 
-# Collaborative Github Workflow
+# Recommended developer workflow
 
-For developers interested in expanding `pymatgen` for their own purposes, we recommend forking `pymatgen` directly from the [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen). Here's a typical workflow:
+For developers interested in expanding `pymatgen` for their own purposes, we recommend forking `pymatgen` directly from
+the [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen). Here's a recommended workflow (updated Jun
+2024):
 
-1. Create a free GitHub account (if you don't already have one) and perform the necessary setup (e.g., install SSH keys etc.).
+1. Create a free GitHub account (if you don't already have one) and perform the necessary setup (e.g., install SSH keys
+   etc.).
 
-1. Fork the `pymatgen` GitHub repo, i.e., go to the main [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen) and click fork to create a copy of the `pymatgen` code base on your own GitHub account.
+1. Fork the `pymatgen` GitHub repo, i.e., go to the
+   main [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen) and click fork to create a copy of
+   the `pymatgen` code base on your own GitHub account.
 
 1. Install `git` on your local machine (if you don't already have it).
 
-1. Clone *your forked repo* to your local machine. You will work mostly with your local repo and only publish changes when they are ready to be merged:
+1. Clone *your forked repo* to your local machine. You will work mostly with your local repo and only publish changes
+   when they are ready to be merged:
 
     ```sh
     git clone https://github.com/<username>/pymatgen
+    cd pymatgen  # Go into pmg directory.
     ```
 
-    Note that the entire Github repo is fairly large because of the presence of test files, but these are necessary for rigorous testing.
+   Note that the entire Github repo is fairly large because of the presence of test files, but these are necessary for
+   rigorous testing.
+
+1. Install the [uv package manager](https://github.com/astral-sh/uv):
+
+    ```sh
+    pip install uv
+    ```
+
+1. Create a virtual env for pymatgen.
+
+    ```sh
+    uv create venv  # A virtual env will be created in the .venv directory in the repo.
+    source .venv/bin/activate
+    ```
+
+1. Install pymatgen in editable mode with dev and optional dependencies:
+
+    ```sh
+    uv pip install -e .[ci,optional]
+    ```
 
 1. Make a new branch for your contributions
 
     ```sh
-    git checkout -b my-new-fix-or-feature # should be run from up-to-date master
+    git checkout -b my-new-fix-or-feature  # should be run from up-to-date master
     ```
 
-1. Code (see [Coding Guidelines](#coding-guidelines)). Commit early and commit often. Keep your code up to date. You need to add the main repository to the list of your remotes.
+1. Code (see [Coding Guidelines](#coding-guidelines)). Commit early and commit often. Keep your code up to date. You
+   need to add the main repository to the list of your remotes.
 
     ```sh
     git remote add upstream https://github.com/materialsproject/pymatgen
     ```
 
-    Make sure your repository is clean (no uncommitted changes) and is currently on the master branch. If not, commit or stash any changes and switch to the master.
+   Make sure your repository is clean (no uncommitted changes) and is currently on the master branch. If not, commit or
+   stash any changes and switch to the master.
 
     ```sh
     git checkout master
     ```
 
-    Then you can pull all the new commits from the main line
+   Then you can pull all the new commits from the main line
 
     ```sh
     git pull upstream master
     ```
 
-    Remember, pull is a combination of the commands fetch and merge, so there may be merge conflicts to be manually resolved.
+   Remember, pull is a combination of the commands fetch and merge, so there may be merge conflicts to be manually
+   resolved.
 
-1. Publish your contributions. Assuming that you now have a couple of commits that you would like to contribute to the main repository. Please follow the following steps:
+1. Publish your contributions. Assuming that you now have a couple of commits that you would like to contribute to the
+   main repository. Please follow the following steps:
 
-    1. If your change is based on a relatively old state of the main repository, then you should probably bring your repository up-to-date first to see if the change is not creating any merge conflicts.
+    1. If your change is based on a relatively old state of the main repository, then you should probably bring your
+       repository up-to-date first to see if the change is not creating any merge conflicts.
 
-    1. Check that everything compiles cleanly and passes all tests. The `pymatgen` repo comes with a complete set of tests for all modules. If you have written new modules or methods, you must write tests for the new code as well (see [Coding Guidelines](#coding-guidelines)). Install and run `pytest` in your local repo directory and fix all errors before continuing further.
+    1. Check that everything compiles cleanly and passes all tests. The `pymatgen` repo comes with a complete set of
+       tests for all modules. If you have written new modules or methods, you must write tests for the new code as
+       well (see [Coding Guidelines](#coding-guidelines)). Install and run `pytest` in your local repo directory and fix
+       all errors before continuing further.
 
     1. If everything is ok, publish the commits to your GitHub repository.
 
@@ -60,25 +95,38 @@ For developers interested in expanding `pymatgen` for their own purposes, we rec
     git push origin master
     ```
 
-1. Now that your commit is published, it doesn't mean that it has already been merged into the main repository. You should issue a merge request to `pymatgen` maintainers. They will pull your commits and run their own tests before releasing.
+1. Now that your commit is published, it doesn't mean that it has already been merged into the main repository. You
+   should issue a merge request to `pymatgen` maintainers. They will pull your commits and run their own tests before
+   releasing.
 
-"Work-in-progress" pull requests are encouraged, especially if this is your first time contributing to `pymatgen`, and the maintainers will be happy to help or provide code review as necessary. Put "\[WIP\]" in the title of your pull request to indicate it's not ready to be merged.
+"Work-in-progress" pull requests are encouraged, especially if this is your first time contributing to `pymatgen`, and
+the maintainers will be happy to help or provide code review as necessary. Put "\[WIP\]" in the title of your pull
+request to indicate it's not ready to be merged.
 
 ## Coding Guidelines
 
-Given that `pymatgen` is intended to be a long-term code base, we adopt very strict quality control and coding guidelines for all contributions to `pymatgen`. The following must be satisfied for your contributions to be accepted into `pymatgen`.
+Given that `pymatgen` is intended to be a long-term code base, we adopt very strict quality control and coding
+guidelines for all contributions to `pymatgen`. The following must be satisfied for your contributions to be accepted
+into `pymatgen`.
 
-1. **Unit tests** are required for all new modules and methods. The only way to minimize code regression is to ensure that all code is well tested. Untested contributions will not be accepted.
-1. **Python PEP 8** [code style](https://python.org/dev/peps/pep-0008). We allow a few exceptions when they are well-justified (e.g., Element's atomic number is given a variable name of capital Z, in line with accepted scientific convention), but generally, PEP 8 must be observed. Code style will be automatically checked for all PRs and must pass before any PR is merged. To aid you, you can install and run the same set of formatters and linters that will run in CI using
+1. **Unit tests** are required for all new modules and methods. The only way to minimize code regression is to ensure
+   that all code is well tested. Untested contributions will not be accepted.
+1. **Python PEP 8** [code style](https://python.org/dev/peps/pep-0008). We allow a few exceptions when they are
+   well-justified (e.g., Element's atomic number is given a variable name of capital Z, in line with accepted scientific
+   convention), but generally, PEP 8 must be observed. Code style will be automatically checked for all PRs and must
+   pass before any PR is merged. To aid you, you can install and run the same set of formatters and linters that will
+   run in CI using
 
    ```sh
    pre-commit install  # ensures linters are run prior to all future commits
    pre-commit run --files path/to/changed/files  # ensure your current uncommitted changes don't offend linters
    # or
-    pre-commit run --all-files  # ensure your entire codebase passes linters
+   pre-commit run --all-files  # ensure your entire codebase passes linters
    ```
 
-1. **Python 3**. We only support Python 3.8+.
-1. **Documentation** is required for all modules, classes and methods. In particular, the method doc strings should make clear the arguments expected and the return values. For complex algorithms (e.g., an Ewald summation), a summary of the algorithm should be provided and preferably with a link to a publication outlining the method in detail.
+1. **Python 3**. Check the `pyproject.toml` for the supported Python versions.
+1. **Documentation** is required for all modules, classes and methods. In particular, the method doc strings should make
+   clear the arguments expected and the return values. For complex algorithms (e.g., an Ewald summation), a summary of
+   the algorithm should be provided and preferably with a link to a publication outlining the method in detail.
 
 For the above, if in doubt, please refer to the core classes in `pymatgen` for examples of what is expected.

From 1b2b029e56ab5d9dca0f08ee82992fa8e3922451 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 21 Jun 2024 10:05:51 -0700
Subject: [PATCH 43/95] Add pre-commit.

---
 docs/contributing.md | 1 +
 1 file changed, 1 insertion(+)

diff --git a/docs/contributing.md b/docs/contributing.md
index 6654f01f446..b7c11f37478 100644
--- a/docs/contributing.md
+++ b/docs/contributing.md
@@ -47,6 +47,7 @@ the [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen). Here
 
     ```sh
     uv pip install -e .[ci,optional]
+    pre-commit install  # Install pre-commit hook for linters.
     ```
 
 1. Make a new branch for your contributions

From d3c3b65826f29b485a141649db913db742502a55 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 21 Jun 2024 10:11:23 -0700
Subject: [PATCH 44/95] Updated docs.

---
 docs/contributing.md                          |    2 +-
 docs/modules.html                             |    9 +-
 docs/pymatgen.alchemy.html                    |  127 +-
 ...ymatgen.analysis.chemenv.connectivity.html |  132 +-
 ...onments.coordination_geometries_files.html |    6 +-
 ...sis.chemenv.coordination_environments.html |  742 ++---
 docs/pymatgen.analysis.chemenv.html           |    6 +-
 docs/pymatgen.analysis.chemenv.utils.html     |  294 +-
 docs/pymatgen.analysis.diffraction.html       |   80 +-
 docs/pymatgen.analysis.elasticity.html        |  174 +-
 docs/pymatgen.analysis.ferroelectricity.html  |   44 +-
 docs/pymatgen.analysis.gb.html                |    6 +-
 docs/pymatgen.analysis.html                   | 1648 +++++------
 docs/pymatgen.analysis.interfaces.html        |   82 +-
 docs/pymatgen.analysis.magnetism.html         |  132 +-
 docs/pymatgen.analysis.solar.html             |   18 +-
 ...ymatgen.analysis.structure_prediction.html |   46 +-
 docs/pymatgen.analysis.topological.html       |   14 +-
 docs/pymatgen.analysis.xas.html               |   28 +-
 docs/pymatgen.apps.battery.html               |  228 +-
 docs/pymatgen.apps.borg.html                  |   54 +-
 docs/pymatgen.apps.html                       |    6 +-
 docs/pymatgen.cli.html                        |   64 +-
 docs/pymatgen.command_line.html               |  170 +-
 docs/pymatgen.core.html                       | 2522 +++++++++--------
 docs/pymatgen.electronic_structure.html       |  608 ++--
 docs/pymatgen.entries.html                    |  230 +-
 docs/pymatgen.ext.html                        |   86 +-
 docs/pymatgen.html                            |   21 +-
 docs/pymatgen.io.abinit.html                  |  694 ++---
 docs/pymatgen.io.aims.html                    |  425 ++-
 docs/pymatgen.io.aims.sets.html               |  114 +-
 docs/pymatgen.io.cp2k.html                    |  592 ++--
 docs/pymatgen.io.exciting.html                |   28 +-
 docs/pymatgen.io.feff.html                    |  162 +-
 docs/pymatgen.io.html                         |  872 +++---
 docs/pymatgen.io.lammps.html                  |  198 +-
 docs/pymatgen.io.lobster.html                 |  365 +--
 docs/pymatgen.io.pwmat.html                   |  128 +-
 docs/pymatgen.io.qchem.html                   |  144 +-
 docs/pymatgen.io.vasp.html                    | 1228 ++++----
 docs/pymatgen.io.xtb.html                     |   14 +-
 docs/pymatgen.optimization.html               |   10 +-
 docs/pymatgen.phonon.html                     |  256 +-
 docs/pymatgen.symmetry.html                   |  240 +-
 docs/pymatgen.transformations.html            |  248 +-
 docs/pymatgen.util.html                       |  198 +-
 docs/pymatgen.util.testing.html               |   34 +-
 docs/pymatgen.vis.html                        |  132 +-
 49 files changed, 6922 insertions(+), 6739 deletions(-)

diff --git a/docs/contributing.md b/docs/contributing.md
index b7c11f37478..3080cdb14d1 100644
--- a/docs/contributing.md
+++ b/docs/contributing.md
@@ -46,7 +46,7 @@ the [`pymatgen` GitHub repo](https://github.com/materialsproject/pymatgen). Here
 1. Install pymatgen in editable mode with dev and optional dependencies:
 
     ```sh
-    uv pip install -e .[ci,optional]
+    uv pip install -e '.[ci,optional]'
     pre-commit install  # Install pre-commit hook for linters.
     ```
 
diff --git a/docs/modules.html b/docs/modules.html
index 9b2c893e40b..8176ffd9a89 100644
--- a/docs/modules.html
+++ b/docs/modules.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="_static/pygments.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="_static/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="_static/jquery.js?v=5d32c60e"></script>
         <script src="_static/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="_static/documentation_options.js?v=eaad03eb"></script>
+        <script src="_static/documentation_options.js?v=608d49bb"></script>
         <script src="_static/doctools.js?v=9a2dae69"></script>
         <script src="_static/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +36,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -2762,6 +2762,7 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -3804,6 +3805,8 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn"><code class="docutils literal notranslate"><span class="pre">AimsControlIn</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube"><code class="docutils literal notranslate"><span class="pre">AimsCube</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn</span></code></a></li>
+<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a></li>
+<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html
index a27e5f00e16..73bd3db26fd 100644
--- a/docs/pymatgen.alchemy.html
+++ b/docs/pymatgen.alchemy.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.alchemy package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.alchemy package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -173,13 +173,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines filters for Transmuter object.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.AbstractStructureFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractStructureFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L21-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractStructureFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L21-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Structures that return True when passed to the test() method are retained during
 transmutation. Those that return False are removed.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.AbstractStructureFilter.test">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L26-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter.test" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L26-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.AbstractStructureFilter.test" title="Link to this definition"></a></dt>
 <dd><p>Structures that return true are kept in the Transmuter object during filtering.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -198,7 +198,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ChargeBalanceFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L268-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceFilter</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L268-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that are not charge balanced from the
 transmuter. This only works if the structure is oxidation state
@@ -207,7 +207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>No args required.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ChargeBalanceFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L278-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L278-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ChargeBalanceFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure is neutral.</p>
 </dd></dl>
 
@@ -215,7 +215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ContainsSpecieFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict_compare</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">AND</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L38-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ContainsSpecieFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict_compare</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">AND</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L38-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>Filter for structures containing certain elements or species.
 By default compares by atomic number.</p>
@@ -233,13 +233,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L90-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L90-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -252,7 +252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.ContainsSpecieFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L58-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L58-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.ContainsSpecieFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure does not contain specified species.</p>
 </dd></dl>
 
@@ -260,7 +260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveDuplicatesFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveDuplicatesFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L165-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveDuplicatesFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.structure_matcher.StructureMatcher" title="pymatgen.analysis.structure_matcher.StructureMatcher"><span class="pre">StructureMatcher</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L165-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes exact duplicate structures from the transmuter.</p>
 <p>Remove duplicate structures based on the structure matcher
@@ -278,7 +278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveDuplicatesFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L188-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L188-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveDuplicatesFilter.test" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Input structure to test.</p>
@@ -296,7 +296,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveExistingFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">existing_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L215-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveExistingFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">existing_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_matcher</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L215-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures existing in a given list from the transmuter.</p>
 <p>Remove existing structures based on the structure matcher
@@ -315,13 +315,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L259-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L259-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.RemoveExistingFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L238-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L238-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.RemoveExistingFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure is not in existing list.</p>
 </dd></dl>
 
@@ -329,7 +329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpecieProximityFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_and_min_dist_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L115-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpecieProximityFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_and_min_dist_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L115-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that have certain species that are too close together.</p>
 <dl class="field-list simple">
@@ -344,13 +344,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L145-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L145-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L153-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L153-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -363,7 +363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpecieProximityFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L130-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L130-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpecieProximityFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure does not contain species within specified distances.</p>
 </dd></dl>
 
@@ -371,7 +371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpeciesMaxDistFilter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesMaxDistFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L283-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesMaxDistFilter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L283-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractStructureFilter</span></code></a></p>
 <p>This filter removes structures that do have two particular species that are
 not nearest neighbors by a predefined max_dist. For instance, if you are
@@ -391,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.filters.SpeciesMaxDistFilter.test">
-<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/filters.py#L304-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter.test" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">test</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/filters.py#L304-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.filters.SpeciesMaxDistFilter.test" title="Link to this definition"></a></dt>
 <dd><p>True if structure contains the two species but their distance is greater than max_dist.</p>
 </dd></dl>
 
@@ -405,7 +405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 series of transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L32-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L32-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Container for new structures that include history of transformations.</p>
 <p>Each transformed structure is made up of a sequence of structures with
@@ -423,7 +423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.append_filter">
-<span class="sig-name descname"><span class="pre">append_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L159-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L159-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_filter" title="Link to this definition"></a></dt>
 <dd><p>Add a filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -435,7 +435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.append_transformation">
-<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L102-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L102-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.append_transformation" title="Link to this definition"></a></dt>
 <dd><p>Append a transformation to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -457,13 +457,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L338-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of the TransformedStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.extend_transformations">
-<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L170-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.extend_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_alternatives</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L170-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.extend_transformations" title="Link to this definition"></a></dt>
 <dd><p>Extend a sequence of transformations to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -480,12 +480,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_cif_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L265-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_cif_str" title="Link to this definition"></a></dt>
-<dd><p>Generate TransformedStructure from a cif string.</p>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L265-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_cif_str" title="Link to this definition"></a></dt>
+<dd><p>Generate TransformedStructure from a CIF string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>cif_string</strong> (<em>str</em>) – Input cif string. Should contain only one
+<li><p><strong>cif_string</strong> (<em>str</em>) – Input CIF string. Should contain only one
 structure. For CIFs containing multiple structures, please use
 CifTransmuter.</p></li>
 <li><p><strong>transformations</strong> (<em>list</em><em>[</em><em>Transformation</em><em>]</em>) – Sequence of transformations
@@ -508,13 +508,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L348-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L348-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a TransformedStructure from a dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_poscar_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_poscar_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L311-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_poscar_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_poscar_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L311-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_poscar_str" title="Link to this definition"></a></dt>
 <dd><p>Generate TransformedStructure from a poscar string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -529,7 +529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_snl">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">snl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L379-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_snl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">snl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L379-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_snl" title="Link to this definition"></a></dt>
 <dd><p>Create TransformedStructure from SNL.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -543,7 +543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.get_vasp_input">
-<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.get_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.get_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Get VASP input as a dict of VASP objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -558,7 +558,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.redo_next_change">
-<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L82-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.redo_next_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L82-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.redo_next_change" title="Link to this definition"></a></dt>
 <dd><p>Redo the last undone change in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -569,7 +569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.set_parameter">
-<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L234-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.set_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L234-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.set_parameter" title="Link to this definition"></a></dt>
 <dd><p>Set a parameter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -586,14 +586,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.structures" title="Link to this definition"></a></dt>
 <dd><p>Copy of all structures in the TransformedStructure. A
 structure is stored after every single transformation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.to_snl">
-<span class="sig-name descname"><span class="pre">to_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L354-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.to_snl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_snl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L354-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.to_snl" title="Link to this definition"></a></dt>
 <dd><p>Generate a StructureNL from TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -613,7 +613,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.undo_last_change">
-<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L65-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.undo_last_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L65-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.undo_last_change" title="Link to this definition"></a></dt>
 <dd><p>Undo the last change in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -624,7 +624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.was_modified">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">was_modified</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.was_modified" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">was_modified</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/alchemy/materials.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.was_modified" title="Link to this definition"></a></dt>
 <dd><p>Boolean describing whether the last transformation on the structure
 made any alterations to it one example of when this would return false
 is in the case of performing a substitution transformation on the
@@ -633,7 +633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.write_vasp_input">
-<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[~pymatgen.io.vasp.sets.VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/materials.py#L199-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasp_input_set:</span> <span class="pre">type[~pymatgen.io.vasp.sets.VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L199-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Write VASP input to an output_dir.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -662,19 +662,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entire directory of vasp input files for running.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L225-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L225-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
-<p>Generate a Transmuter from a cif string, possibly containing multiple
-structures.</p>
-<p>Generate a Transmuter from a cif string, possibly
+<p>Generate a Transmuter from a CIF string, possibly containing multiple structures.</p>
+<p>Generate a Transmuter from a CIF string, possibly
 containing multiple structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>cif_string</strong> – A string containing a cif or a series of CIFs</p></li>
+<li><p><strong>cif_string</strong> – A string containing a CIF or a series of CIFs</p></li>
 <li><p><strong>transformations</strong> – New transformations to be applied to all
 structures</p></li>
-<li><p><strong>primitive</strong> – Whether to generate the primitive cell from the cif.</p></li>
+<li><p><strong>primitive</strong> – Whether to generate the primitive cell from the CIF.</p></li>
 <li><p><strong>extend_collection</strong> – Whether to use more than one output structure
 from one-to-many transformations. extend_collection can be a
 number, which determines the maximum branching for each
@@ -684,13 +683,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L259-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L257-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Generate a TransformedStructureCollection from a cif, possibly
 containing multiple structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filenames</strong> – List of strings of the cif files</p></li>
+<li><p><strong>filenames</strong> – List of strings of the CIF files</p></li>
 <li><p><strong>transformations</strong> – New transformations to be applied to all
 structures</p></li>
 <li><p><strong>primitive</strong> – Same meaning as in __init__.</p></li>
@@ -704,7 +703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L283-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L281-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
 <p>Generate a transmuter from a sequence of POSCARs.</p>
 <dl class="field-list simple">
@@ -720,7 +719,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L298-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L296-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor to generates a POSCAR transmuter from a list of
 POSCAR filenames.</p>
 <dl class="field-list simple">
@@ -739,13 +738,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StandardTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformed_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L36-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StandardTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformed_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L36-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An example of a Transmuter object, which performs a sequence of
 transformations on many structures to generate TransformedStructures.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures">
-<span class="sig-name descname"><span class="pre">transformed_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/alchemy/transmuters.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transformed_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/alchemy/transmuters.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.transformed_structures" title="Link to this definition"></a></dt>
 <dd><p>List of all transformed structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -775,7 +774,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.add_tags">
-<span class="sig-name descname"><span class="pre">add_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tags</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L181-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.add_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tags</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L181-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.add_tags" title="Link to this definition"></a></dt>
 <dd><p>Add tags for the structures generated by the transmuter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -787,7 +786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation">
-<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L106-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_redo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L106-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformation" title="Link to this definition"></a></dt>
 <dd><p>Append a transformation to all TransformedStructures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -817,7 +816,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures">
-<span class="sig-name descname"><span class="pre">append_transformed_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trafo_structs_or_transmuter</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L190-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append_transformed_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trafo_structs_or_transmuter</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L190-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.append_transformed_structures" title="Link to this definition"></a></dt>
 <dd><p>Overloaded to accept either a list of transformed structures
 or transmuter, it which case it appends the second transmuter’s structures.</p>
 <dl class="field-list simple">
@@ -829,7 +828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter">
-<span class="sig-name descname"><span class="pre">apply_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L148-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.alchemy.filters.AbstractStructureFilter" title="pymatgen.alchemy.filters.AbstractStructureFilter"><span class="pre">AbstractStructureFilter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L148-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.apply_filter" title="Link to this definition"></a></dt>
 <dd><p>Apply a structure_filter to the list of TransformedStructures
 in the transmuter.</p>
 <dl class="field-list simple">
@@ -841,7 +840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations">
-<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L139-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L139-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.extend_transformations" title="Link to this definition"></a></dt>
 <dd><p>Extend a sequence of transformations to the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -852,7 +851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L204-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L204-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.from_structures" title="Link to this definition"></a></dt>
 <dd><p>Alternative constructor from structures rather than
 TransformedStructures.</p>
 <dl class="field-list simple">
@@ -875,7 +874,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change">
-<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L97-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redo_next_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L97-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.redo_next_change" title="Link to this definition"></a></dt>
 <dd><p>Redo the last undone transformation in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -886,7 +885,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter">
-<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L170-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L170-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.set_parameter" title="Link to this definition"></a></dt>
 <dd><p>Add parameters to the transmuter. Additional parameters are stored in
 the as_dict() output.</p>
 <dl class="field-list simple">
@@ -901,7 +900,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change">
-<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L88-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">undo_last_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L88-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.undo_last_change" title="Link to this definition"></a></dt>
 <dd><p>Undo the last transformation in the TransformedStructure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -912,7 +911,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input">
-<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L161-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L161-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.StandardTransmuter.write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write vasp input for a sequence of transformed structures to
 output_dir, following the format output_dir/{formula}_{number}.</p>
 <dl class="field-list simple">
@@ -926,7 +925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.batch_write_vasp_input">
-<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../alchemy/transmuters.py#L317-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L315-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write vasp input for a sequence of transformed structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.chemenv.connectivity.html b/docs/pymatgen.analysis.chemenv.connectivity.html
index d15d305e286..1637c30333d 100644
--- a/docs/pymatgen.analysis.chemenv.connectivity.html
+++ b/docs/pymatgen.analysis.chemenv.connectivity.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.connectivity package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.chemenv.connectivity package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -173,7 +173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Connected components.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedComponent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environments_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L194-L898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedComponent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environments_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">links_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L194-L898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe the connected components in a structure in terms of coordination environments.</p>
 <p>Constructor for the ConnectedComponent object.</p>
@@ -196,7 +196,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L808-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L808-L833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the ConnectedComponent object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -210,7 +210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity">
-<span class="sig-name descname"><span class="pre">compute_periodicity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all_simple_paths'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L373-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all_simple_paths'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L373-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>algorithm</em>)</p>
@@ -220,19 +220,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm">
-<span class="sig-name descname"><span class="pre">compute_periodicity_all_simple_paths_algorithm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L386-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity_all_simple_paths_algorithm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L386-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_all_simple_paths_algorithm" title="Link to this definition"></a></dt>
 <dd><p>Get the periodicity vectors of the connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis">
-<span class="sig-name descname"><span class="pre">compute_periodicity_cycle_basis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L471-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_periodicity_cycle_basis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L471-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.compute_periodicity_cycle_basis" title="Link to this definition"></a></dt>
 <dd><p>Compute periodicity vectors of the connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence">
-<span class="sig-name descname"><span class="pre">coordination_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source_node</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'number'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L263-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source_node</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'number'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L263-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.coordination_sequence" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination sequence for a given node.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -282,7 +282,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description">
-<span class="sig-name descname"><span class="pre">description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L876-L898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">full</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L876-L898"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.description" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>full</strong> (<em>bool</em>) – Whether to return a short or full description.</p>
@@ -298,7 +298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph">
-<span class="sig-name descname"><span class="pre">elastic_centered_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_node</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L637-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_centered_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_node</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L637-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.elastic_centered_graph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>start_node</em>)</p>
@@ -314,7 +314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L835-L861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L835-L861"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the ConnectedComponent object from a dict representation of the
 ConnectedComponent object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -332,7 +332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">g</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L863-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">g</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L863-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.from_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for the ConnectedComponent object from a graph of the connected component.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -349,44 +349,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">graph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">graph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.graph" title="Link to this definition"></a></dt>
 <dd><p>The Networkx MultiGraph object of this connected component with environment as nodes and links
 between these nodes as edges with information about the image cell difference if any.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_0d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_0d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_0d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 0-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_1d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_1d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_1d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 1-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_2d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_2d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_2d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 2-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_3d" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is 3-dimensional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.is_periodic" title="Link to this definition"></a></dt>
 <dd><p>Whether this connected component is periodic.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph">
-<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L513-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L513-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.make_supergraph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>multiplicity</em>)</p>
@@ -402,19 +402,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity" title="Link to this definition"></a></dt>
 <dd><p>Periodicity of this connected component.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity_vectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">periodicity_vectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/connected_components.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.periodicity_vectors" title="Link to this definition"></a></dt>
 <dd><p>Periodicity vectors of this connected component.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph">
-<span class="sig-name descname"><span class="pre">show_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MultiGraph</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">drawing_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'internal'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L523-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MultiGraph</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">drawing_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'internal'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L523-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.ConnectedComponent.show_graph" title="Link to this definition"></a></dt>
 <dd><p>Displays the graph using the specified drawing type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -432,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.draw_network">
-<span class="sig-name descname"><span class="pre">draw_network</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L26-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.draw_network" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_network</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">env_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L26-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.draw_network" title="Link to this definition"></a></dt>
 <dd><p>Draw network of environments in a matplotlib figure axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -449,7 +449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph">
-<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L128-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supergraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodicity_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connected_components.py#L128-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connected_components.make_supergraph" title="Link to this definition"></a></dt>
 <dd><p>Make super graph from a graph of environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -474,7 +474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module implementing connectivity finding.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectivityFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L20-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectivityFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L20-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Main class used to find the structure connectivity of a structure.</p>
 <p>Constructor for the ConnectivityFinder.</p>
@@ -489,7 +489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity">
-<span class="sig-name descname"><span class="pre">get_structure_connectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L34-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_connectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L34-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.get_structure_connectivity" title="Link to this definition"></a></dt>
 <dd><p>Get the structure connectivity from the coordination environments provided
 as an input.</p>
 <dl class="field-list simple">
@@ -508,7 +508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L69-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">multiple_environments_choice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/connectivity_finder.py#L69-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.connectivity_finder.ConnectivityFinder.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Setup of the parameters for the connectivity finder.</p>
 </dd></dl>
 
@@ -520,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Environment nodes module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractEnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L10-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractEnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L10-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Abstract class used to define an environment as a node in a graph.</p>
 <p>Constructor for the AbstractEnvironmentNode object.</p>
@@ -535,104 +535,104 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM">
-<span class="sig-name descname"><span class="pre">ATOM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ATOM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ATOM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS">
-<span class="sig-name descname"><span class="pre">CE_NNBCES_NBCES_LIGANDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CE_NNBCES_NBCES_LIGANDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.CE_NNBCES_NBCES_LIGANDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT">
-<span class="sig-name descname"><span class="pre">COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_EXTENSIONS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(6,</span> <span class="pre">0)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EXTENSIONS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(6,</span> <span class="pre">0)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.DEFAULT_EXTENSIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT">
-<span class="sig-name descname"><span class="pre">LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES">
-<span class="sig-name descname"><span class="pre">NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_CES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT">
-<span class="sig-name descname"><span class="pre">NEIGHBORS_LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NEIGHBORS_LIGANDS_ARRANGEMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NEIGHBORS_LIGANDS_ARRANGEMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_CE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_LIGANDS_FOR_EACH_NEIGHBORING_COORDINATION_ENVIRONMENT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_CES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_CES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.NUMBER_OF_NEIGHBORING_COORDINATION_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.atom_symbol" title="Link to this definition"></a></dt>
 <dd><p>Symbol of the atom on the central site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.ce_symbol" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal">
-<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L62-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L62-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
 <dd><p>Check equality with respect to another AbstractEnvironmentNode using the index of the central site
 as well as the central site itself.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isite</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isite</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.isite" title="Link to this definition"></a></dt>
 <dd><p>Index of the central site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode.mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
@@ -640,7 +640,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L99-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnvironmentNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L99-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode" title="pymatgen.analysis.chemenv.connectivity.environment_nodes.AbstractEnvironmentNode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractEnvironmentNode</span></code></a></p>
 <p>Define an environment as a node in a graph.</p>
 <p>Constructor for the EnvironmentNode object.</p>
@@ -656,13 +656,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_environment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/connectivity/environment_nodes.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Coordination environment of this node.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal">
-<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L120-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">everything_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L120-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.EnvironmentNode.everything_equal" title="Link to this definition"></a></dt>
 <dd><p>Compare with another environment node.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -678,7 +678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node">
-<span class="sig-name descname"><span class="pre">get_environment_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L159-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_environment_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">i_central_site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/environment_nodes.py#L159-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.environment_nodes.get_environment_node" title="Link to this definition"></a></dt>
 <dd><p>Get the EnvironmentNode class or subclass for the given site and symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -700,7 +700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Structure connectivity class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connectivity_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environment_subgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L43-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">light_structure_environment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connectivity_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">environment_subgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L43-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Main class containing the connectivity of a structure.</p>
 <p>Constructor for the StructureConnectivity object.</p>
@@ -721,7 +721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds">
-<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_neighbors_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L98-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_neighbors_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L98-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_bonds" title="Link to this definition"></a></dt>
 <dd><p>Add the bonds for a given site index to the structure connectivity graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -735,19 +735,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites">
-<span class="sig-name descname"><span class="pre">add_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L94-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L94-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.add_sites" title="Link to this definition"></a></dt>
 <dd><p>Add the sites in the structure connectivity graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L291-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L291-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert to MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph">
-<span class="sig-name descname"><span class="pre">environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L76-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L76-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.environment_subgraph" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -766,7 +766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L304-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L304-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>)</p>
@@ -779,33 +779,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components">
-<span class="sig-name descname"><span class="pre">get_connected_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L256-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L256-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.get_connected_components" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links">
-<span class="sig-name descname"><span class="pre">print_links</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L273-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_links</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L273-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.print_links" title="Link to this definition"></a></dt>
 <dd><p>Print all links in the graph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph">
-<span class="sig-name descname"><span class="pre">setup_atom_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_environment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L264-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_atom_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_environment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L264-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environment_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph">
-<span class="sig-name descname"><span class="pre">setup_atom_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_atom_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L270-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_atom_environments_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description">
-<span class="sig-name descname"><span class="pre">setup_connectivity_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L253-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_connectivity_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L253-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_connectivity_description" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph">
-<span class="sig-name descname"><span class="pre">setup_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L145-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_environment_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L145-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environment_subgraph" title="Link to this definition"></a></dt>
 <dd><p>Set up the graph for predefined environments and optionally atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -819,14 +819,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph">
-<span class="sig-name descname"><span class="pre">setup_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L267-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_environments_subgraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">environments_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L267-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.StructureConnectivity.setup_environments_subgraph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image">
-<span class="sig-name descname"><span class="pre">get_delta_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L29-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/connectivity/structure_connectivity.py#L29-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.connectivity.structure_connectivity.get_delta_image" title="Link to this definition"></a></dt>
 <dd><p>Helper method to get the delta image between one environment and another
 from the ligand’s delta images.</p>
 </dd></dl>
diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html
index 8108b82bb2b..baf9fc27fce 100644
--- a/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html
+++ b/docs/pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.chemenv.coordination_environments.coordination_geometries_files package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html
index 27f22d0cdc7..761c5d92363 100644
--- a/docs/pymatgen.analysis.chemenv.coordination_environments.html
+++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.coordination_environments package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.chemenv.coordination_environments package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -555,7 +555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 fraction. The choice of the strategy depends on the purpose of the user.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L198-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L198-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class to define a Chemenv strategy for the neighbors and coordination environment
 to be applied to a StructureEnvironments object.</p>
@@ -568,32 +568,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS">
-<span class="sig-name descname"><span class="pre">STRATEGY_INFO_FIELDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_INFO_FIELDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">[]</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_INFO_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L479-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L479-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimplestChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -604,7 +604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform">
-<span class="sig-name descname"><span class="pre">equivalent_site_index_and_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">psite</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L250-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">equivalent_site_index_and_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">psite</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L250-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.equivalent_site_index_and_transform" title="Link to this definition"></a></dt>
 <dd><p>Get the equivalent site and corresponding symmetry+translation transformations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -618,7 +618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L489-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L489-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the
 SimpleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -633,7 +633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_ce_fractions_and_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_ce_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L403-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_ce_fractions_and_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_ce_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L403-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_ce_fractions_and_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to get coordination environments, their
 fraction, csm, geometry_info, and neighbors</p>
 <dl class="field-list simple">
@@ -649,7 +649,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L347-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L347-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -665,7 +665,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L362-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L362-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -681,7 +681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L377-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L377-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to define the coordination environment of
 a given site.</p>
 <dl class="field-list simple">
@@ -697,7 +697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L326-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L326-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Applies the strategy to the structure_environments object in order to get the neighbors of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -716,13 +716,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries">
-<span class="sig-name descname"><span class="pre">prepare_symmetries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L242-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prepare_symmetries</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L242-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.prepare_symmetries" title="Link to this definition"></a></dt>
 <dd><p>Prepare the symmetries for the structure contained in the structure environments.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option">
-<span class="sig-name descname"><span class="pre">set_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option_name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option_value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L440-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option_name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option_value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L440-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_option" title="Link to this definition"></a></dt>
 <dd><p>Set up a given option for this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -736,7 +736,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments">
-<span class="sig-name descname"><span class="pre">set_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L231-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L231-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.set_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Set the structure environments to this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -747,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options">
-<span class="sig-name descname"><span class="pre">setup_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L449-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L449-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.setup_options" title="Link to this definition"></a></dt>
 <dd><p>Set up options for this strategy based on a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -758,13 +758,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_measure_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_measure_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.symmetry_measure_type" title="Link to this definition"></a></dt>
 <dd><p>Type of symmetry measure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>True if the strategy leads to a unique coordination environment.</p>
 </dd></dl>
 
@@ -772,29 +772,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditionInt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L164-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditionInt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">integer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L164-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">int</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Integer representing an additional condition in a strategy.</p>
 <p>Special int representing additional conditions.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&quot;Integer</span> <span class="pre">amongst</span> <span class="pre">:\n</span> <span class="pre">-</span> <span class="pre">0</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition'\n</span> <span class="pre">-</span> <span class="pre">1</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds'\n</span> <span class="pre">-</span> <span class="pre">2</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">3</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">4</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'\n&quot;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&quot;Integer</span> <span class="pre">amongst</span> <span class="pre">:\n</span> <span class="pre">-</span> <span class="pre">0</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition'\n</span> <span class="pre">-</span> <span class="pre">1</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds'\n</span> <span class="pre">-</span> <span class="pre">2</span> <span class="pre">for</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">3</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)'\n</span> <span class="pre">-</span> <span class="pre">4</span> <span class="pre">for</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'\n&quot;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.description" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize additional condition from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -805,14 +805,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer">
-<span class="sig-name descname"><span class="pre">integer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integer</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt.integer" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L96-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L96-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Angle cutoff in a strategy.</p>
 <p>Special float that should be between 0 and 1.</p>
@@ -823,18 +823,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L112-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L112-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L120-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L120-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize angle cutoff from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -847,7 +847,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1293-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AngleNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1293-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the angle.</p>
 <p>Initialize AngleNbSetWeight estimator.</p>
@@ -858,12 +858,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AngleWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AngleWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1324-L1334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1324-L1334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sum" title="Link to this definition"></a></dt>
 <dd><p>Sum of all angles in a neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -877,7 +877,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn">
-<span class="sig-name descname"><span class="pre">angle_sumn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1336-L1345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angle_sumn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1336-L1345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.angle_sumn" title="Link to this definition"></a></dt>
 <dd><p>Sum of all angles to a given power in a neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -891,19 +891,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1352-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1352-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1360-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1360-L1363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct AngleNbSetWeight from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1310-L1322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1310-L1322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -927,7 +927,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnglePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2418-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnglePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2418-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the angle.</p>
 <p>Initialize AnglePlateauNbSetWeight.</p>
@@ -941,18 +941,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AnglePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AnglePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2460-L2467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2460-L2467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2469-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2469-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -966,7 +966,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2443-L2455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2443-L2455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AnglePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -990,7 +990,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CNBiasNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initialization_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1988-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CNBiasNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initialization_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1988-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on specific biases towards specific coordination numbers.</p>
 <p>Initialize CNBiasNbSetWeight.</p>
@@ -1004,18 +1004,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'CNBiasWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'CNBiasWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2023-L2030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2023-L2030"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2087-L2100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2087-L2100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.explicit" title="Link to this definition"></a></dt>
 <dd><p>Initialize weights explicitly for each coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1029,7 +1029,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2102-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_description</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2102-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_description" title="Link to this definition"></a></dt>
 <dd><p>Initialize weights from description.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1043,7 +1043,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2032-L2045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2032-L2045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1057,7 +1057,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometrically_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2067-L2085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometrically_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2067-L2085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.geometrically_equidistant" title="Link to this definition"></a></dt>
 <dd><p>Initialize geometrically equidistant weights for each coordination.</p>
 <dl class="simple">
 <dt>Arge:</dt><dd><p>weight_cn1: Weight of coordination 1.
@@ -1073,7 +1073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linearly_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2047-L2065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linearly_equidistant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_cn1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_cn13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2047-L2065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.linearly_equidistant" title="Link to this definition"></a></dt>
 <dd><p>Initialize linearly equidistant weights for each coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1090,7 +1090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2003-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2003-L2015"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CNBiasNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1114,7 +1114,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L130-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L130-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Real number representing a Continuous Symmetry Measure.</p>
 <p>Special float that should be between 0 and 100.</p>
@@ -1125,18 +1125,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">100'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">0</span> <span class="pre">and</span> <span class="pre">100'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L146-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L146-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L154-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L154-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize CSM from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1149,7 +1149,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_cn_weight_estimators</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1745-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_cn_weight_estimators</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1745-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the differences of CSM.</p>
 <p>Initialize DeltaCSMNbSetWeight.</p>
@@ -1165,33 +1165,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'smootherstep',</span> <span class="pre">'options':</span> <span class="pre">{'delta_csm_max':</span> <span class="pre">3.0,</span> <span class="pre">'delta_csm_min':</span> <span class="pre">0.5}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1953-L1964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1953-L1964"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">delta_cn_specifics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta_csm_mins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_maxs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'smootherstep'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1897-L1951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">delta_cn_specifics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta_csm_mins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_maxs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'smootherstep'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1897-L1951"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.delta_cn_specifics" title="Link to this definition"></a></dt>
 <dd><p>Initialize DeltaCSMNbSetWeight from specific coordination number differences.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1211,7 +1211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1966-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1966-L1985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1225,7 +1225,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1788-L1884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1788-L1884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1249,7 +1249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2563-L2644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2563-L2644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the difference of distances.</p>
 <p>Initialize DeltaDistanceNbSetWeight.</p>
@@ -1263,18 +1263,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaDistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DeltaDistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2625-L2632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2625-L2632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2634-L2644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2634-L2644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1288,7 +1288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2587-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2587-L2620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DeltaDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1312,7 +1312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceAngleAreaNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'has_intersection'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_definition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_sets_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fallback_to_source'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_nb_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0_weight'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2122-L2348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceAngleAreaNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'has_intersection'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_definition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_sets_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fallback_to_source'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_nb_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0_weight'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smoothstep_angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2122-L2348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the area in the distance-angle space.</p>
 <p>Initialize CNBiasNbSetWeight.</p>
@@ -1331,28 +1331,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_SURFACE_DEFINITION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SURFACE_DEFINITION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">0.1,</span> <span class="pre">'upper':</span> <span class="pre">0.8},</span> <span class="pre">'distance_bounds':</span> <span class="pre">{'lower':</span> <span class="pre">1.2,</span> <span class="pre">'upper':</span> <span class="pre">1.8},</span> <span class="pre">'type':</span> <span class="pre">'standard_elliptic'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.DEFAULT_SURFACE_DEFINITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistAngleAreaWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistAngleAreaWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2320-L2330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2320-L2330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2332-L2348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2332-L2348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1366,7 +1366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area">
-<span class="sig-name descname"><span class="pre">rectangle_crosses_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2271-L2306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rectangle_crosses_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2271-L2306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.rectangle_crosses_area" title="Link to this definition"></a></dt>
 <dd><p>Whether a given rectangle crosses the area defined by the upper and lower curves.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1382,7 +1382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection">
-<span class="sig-name descname"><span class="pre">w_area_has_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2202-L2219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">w_area_has_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2202-L2219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_has_intersection" title="Link to this definition"></a></dt>
 <dd><p>Get intersection of the neighbors set area with the surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1401,7 +1401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0">
-<span class="sig-name descname"><span class="pre">w_area_intersection_nbsfh_fbs_onb0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2221-L2269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">w_area_intersection_nbsfh_fbs_onb0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2221-L2269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.w_area_intersection_nbsfh_fbs_onb0" title="Link to this definition"></a></dt>
 <dd><p>Get intersection of the neighbors set area with the surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1420,7 +1420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2183-L2200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2183-L2200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceAngleAreaNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1444,7 +1444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L62-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceCutoffFloat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L62-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code>, <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption"><code class="xref py py-class docutils literal notranslate"><span class="pre">StrategyOption</span></code></a></p>
 <p>Distance cutoff in a strategy.</p>
 <p>Special float that should be between 1 and infinity.</p>
@@ -1455,18 +1455,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">1</span> <span class="pre">and</span> <span class="pre">+infinity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Real</span> <span class="pre">number</span> <span class="pre">between</span> <span class="pre">1</span> <span class="pre">and</span> <span class="pre">+infinity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L78-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L78-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L86-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L86-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize distance cutoff from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1479,7 +1479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2482-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbs_source</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'voronoi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2482-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the distance.</p>
 <p>Initialize DistanceNbSetWeight.</p>
@@ -1493,18 +1493,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistanceNbSetWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2541-L2548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2541-L2548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSOnable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2550-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2550-L2560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1518,7 +1518,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2506-L2536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2506-L2536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1542,7 +1542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistancePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2351-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DistancePlateauNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2351-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the distance.</p>
 <p>Initialize DistancePlateauNbSetWeight.</p>
@@ -1556,18 +1556,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistancePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'DistancePlateauWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2393-L2400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2393-L2400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2402-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2402-L2415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1581,7 +1581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2376-L2388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2376-L2388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistancePlateauNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1605,7 +1605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiWeightsChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_ang_area_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_bias_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_distance_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2946-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiWeightsChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_ang_area_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_csm_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_bias_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_distance_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2946-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">WeightedNbSetChemenvStrategy</span></code></a></p>
 <p>MultiWeightsChemenvStrategy.</p>
 <p>Constructor for the MultiWeightsChemenvStrategy.</p>
@@ -1617,17 +1617,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Multi</span> <span class="pre">Weights</span> <span class="pre">ChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Multi</span> <span class="pre">Weights</span> <span class="pre">ChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3080-L3101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3080-L3101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Bson-serializable dict representation of the MultiWeightsChemenvStrategy object.</p>
@@ -1637,7 +1637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3103-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3103-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the MultiWeightsChemenvStrategy object from a dict representation of the
 MultipleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -1652,13 +1652,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stats_article_weights_parameters</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3025-L3057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stats_article_weights_parameters</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L3025-L3057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.stats_article_weights_parameters" title="Link to this definition"></a></dt>
 <dd><p>Initialize strategy used in the statistics article.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -1666,18 +1666,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NbSetWeight</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1271-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NbSetWeight</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1271-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class for neighbor set weight estimations.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1274-L1276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1274-L1276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this neighbors set weight.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1278-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1278-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1701,7 +1701,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NormalizedAngleDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">average_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1366-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NormalizedAngleDistanceNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">average_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1366-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the normalized angle/distance.</p>
 <p>Initialize NormalizedAngleDistanceNbSetWeight.</p>
@@ -1716,12 +1716,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NormAngleDistWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NormAngleDistWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ang</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1459-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ang</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1459-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.ang" title="Link to this definition"></a></dt>
 <dd><p>Angle weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1735,7 +1735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anginvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1482-L1493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anginvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1482-L1493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvdist" title="Link to this definition"></a></dt>
 <dd><p>Angle/distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1749,7 +1749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist">
-<span class="sig-name descname"><span class="pre">anginvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1495-L1505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anginvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1495-L1505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.anginvndist" title="Link to this definition"></a></dt>
 <dd><p>Angle/power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1763,7 +1763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn">
-<span class="sig-name descname"><span class="pre">angn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1471-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1471-L1480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angn" title="Link to this definition"></a></dt>
 <dd><p>Power angle weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1777,7 +1777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist">
-<span class="sig-name descname"><span class="pre">angninvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1507-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angninvdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1507-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvdist" title="Link to this definition"></a></dt>
 <dd><p>Power angle/distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1791,7 +1791,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist">
-<span class="sig-name descname"><span class="pre">angninvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1519-L1529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angninvndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1519-L1529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.angninvndist" title="Link to this definition"></a></dt>
 <dd><p>Power angle/power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1805,13 +1805,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1414-L1422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1414-L1422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1558-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1558-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.aweight" title="Link to this definition"></a></dt>
 <dd><p>Standard mean of the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1825,7 +1825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1424-L1434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1424-L1434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1839,7 +1839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1546-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gweight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fda_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1546-L1556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.gweight" title="Link to this definition"></a></dt>
 <dd><p>Geometric mean of the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1853,7 +1853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">invdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1436-L1446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">invdist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1436-L1446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invdist" title="Link to this definition"></a></dt>
 <dd><p>Inverse distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1867,7 +1867,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist">
-<span class="sig-name descname"><span class="pre">invndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1448-L1457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">invndist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1448-L1457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.invndist" title="Link to this definition"></a></dt>
 <dd><p>Inverse power distance weight.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1881,7 +1881,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1531-L1544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1531-L1544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NormalizedAngleDistanceNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1905,7 +1905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1642-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfCSMNbSetWeight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1642-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.NbSetWeight"><code class="xref py py-class docutils literal notranslate"><span class="pre">NbSetWeight</span></code></a></p>
 <p>Weight of neighbors set based on the Self CSM.</p>
 <p>Initialize SelfCSMNbSetWeight.</p>
@@ -1920,33 +1920,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_EFFECTIVE_CSM_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_EFFECTIVE_CSM_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE">
-<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SYMMETRY_MEASURE_TYPE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'csm_wcs_ctwcc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_SYMMETRY_MEASURE_TYPE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_WEIGHT_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_decreasing_exp',</span> <span class="pre">'options':</span> <span class="pre">{'alpha':</span> <span class="pre">1,</span> <span class="pre">'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.DEFAULT_WEIGHT_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME">
-<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SelfCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SHORT_NAME</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SelfCSMWeight'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.SHORT_NAME" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1718-L1726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1718-L1726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1728-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1728-L1742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1960,7 +1960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1677-L1706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1677-L1706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SelfCSMNbSetWeight.weight" title="Link to this definition"></a></dt>
 <dd><p>Get the weight of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1984,7 +1984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L891-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L891-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance
 parameters for the definition of neighbors in the Voronoi approach.
@@ -1998,27 +1998,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST">
-<span class="sig-name descname"><span class="pre">DEFAULT_MAX_DIST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_MAX_DIST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.DEFAULT_MAX_DIST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simple</span> <span class="pre">Abundance</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">most</span> <span class="pre">&quot;abundant&quot;</span> <span class="pre">neighbors</span> <span class="pre">map</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simple</span> <span class="pre">Abundance</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">most</span> <span class="pre">&quot;abundant&quot;</span> <span class="pre">neighbors</span> <span class="pre">map</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'surface_calculation_type':</span> <span class="pre">{}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'surface_calculation_type':</span> <span class="pre">{}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1062-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1062-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimpleAbundanceChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2029,7 +2029,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1075-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1075-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimpleAbundanceChemenvStrategy object from a dict representation of the
 SimpleAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2044,7 +2044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L956-L996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L956-L996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2065,7 +2065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L998-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L998-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2086,7 +2086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L937-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L937-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site with this strategy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2100,7 +2100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2108,7 +2108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimplestChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">continuous_symmetry_measure_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L504-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimplestChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">continuous_symmetry_measure_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L504-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>Simplest ChemenvStrategy using fixed angle and distance parameters for the definition of neighbors in the
 Voronoi approach. The coordination environment is then given as the one with the lowest continuous symmetry measure.</p>
@@ -2123,37 +2123,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION">
-<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_ANGLE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ANGLE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_ANGLE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_CONTINUOUS_SYMMETRY_MEASURE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF">
-<span class="sig-name descname"><span class="pre">DEFAULT_DISTANCE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_DISTANCE_CUTOFF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.DEFAULT_DISTANCE_CUTOFF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simplest</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">fixed</span> <span class="pre">angle</span> <span class="pre">and</span> <span class="pre">distance</span> <span class="pre">parameters</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Simplest</span> <span class="pre">ChemenvStrategy</span> <span class="pre">using</span> <span class="pre">fixed</span> <span class="pre">angle</span> <span class="pre">and</span> <span class="pre">distance</span> <span class="pre">parameters</span> <span class="pre">\nfor</span> <span class="pre">the</span> <span class="pre">definition</span> <span class="pre">of</span> <span class="pre">neighbors</span> <span class="pre">in</span> <span class="pre">the</span> <span class="pre">Voronoi</span> <span class="pre">approach.</span> <span class="pre">\nThe</span> <span class="pre">coordination</span> <span class="pre">environment</span> <span class="pre">is</span> <span class="pre">then</span> <span class="pre">given</span> <span class="pre">as</span> <span class="pre">the</span> <span class="pre">one</span> <span class="pre">with</span> <span class="pre">the</span> <span class="pre">\nlowest</span> <span class="pre">continuous</span> <span class="pre">symmetry</span> <span class="pre">measure.'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS">
-<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'angle_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">0.3,</span> <span class="pre">'internal':</span> <span class="pre">'_angle_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'&gt;},</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">10,</span> <span class="pre">'internal':</span> <span class="pre">'_continuous_symmetry_measure_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'&gt;},</span> <span class="pre">'distance_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">1.4,</span> <span class="pre">'internal':</span> <span class="pre">'_distance_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'&gt;}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'additional_condition':</span> <span class="pre">{'default':</span> <span class="pre">1,</span> <span class="pre">'internal':</span> <span class="pre">'_additional_condition',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt'&gt;},</span> <span class="pre">'angle_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">0.3,</span> <span class="pre">'internal':</span> <span class="pre">'_angle_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AngleCutoffFloat'&gt;},</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">10,</span> <span class="pre">'internal':</span> <span class="pre">'_continuous_symmetry_measure_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.CSMFloat'&gt;},</span> <span class="pre">'distance_cutoff':</span> <span class="pre">{'default':</span> <span class="pre">1.4,</span> <span class="pre">'internal':</span> <span class="pre">'_distance_cutoff',</span> <span class="pre">'type':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.DistanceCutoffFloat'&gt;}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.STRATEGY_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot">
-<span class="sig-name descname"><span class="pre">add_strategy_visualization_to_subplot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subplot</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">visualization_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L828-L839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_strategy_visualization_to_subplot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subplot</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">visualization_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L828-L839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.add_strategy_visualization_to_subplot" title="Link to this definition"></a></dt>
 <dd><p>Add a visual of the strategy on a distance-angle plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2168,19 +2168,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"><span class="pre">AdditionalConditionInt</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
 <dd><p>Additional condition for this strategy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angle_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.angle_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Angle cutoff used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L853-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L853-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the SimplestChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2191,19 +2191,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">continuous_symmetry_measure_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">continuous_symmetry_measure_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.continuous_symmetry_measure_cutoff" title="Link to this definition"></a></dt>
 <dd><p>CSM cutoff used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_cutoff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.distance_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Distance cutoff used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L870-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L870-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SimplestChemenvStrategy object from a dict representation of the SimplestChemenvStrategy object
 created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2218,7 +2218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L663-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L663-L741"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2239,7 +2239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L801-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L801-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2260,7 +2260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L743-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L743-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site and additional information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2284,7 +2284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L628-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L628-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2304,7 +2304,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2312,17 +2312,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StrategyOption</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L52-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StrategyOption</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L52-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class for the options of the chemenv strategies.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values">
-<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allowed_values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.allowed_values" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L57-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L57-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.StrategyOption.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this strategy option.</p>
 </dd></dl>
 
@@ -2330,7 +2330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TargetedPenaltiedAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dist_ang</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_nabundant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('O:6',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_penalty_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'max_csm'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1090-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TargetedPenaltiedAbundanceChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_dist_ang</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_nabundant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('O:6',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_penalty_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'max_csm'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1090-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimpleAbundanceChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">SimpleAbundanceChemenvStrategy</span></code></a></p>
 <p>Simple ChemenvStrategy using the neighbors that are the most “abundant” in the grid of angle and distance
 parameters for the definition of neighbors in the Voronoi approach, with a bias for a given list of target
@@ -2354,12 +2354,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS">
-<span class="sig-name descname"><span class="pre">DEFAULT_TARGET_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('O:6',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_TARGET_ENVIRONMENTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('O:6',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.DEFAULT_TARGET_ENVIRONMENTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1221-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1221-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the TargetedPenaltiedAbundanceChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2370,7 +2370,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1250-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1250-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the TargetedPenaltiedAbundanceChemenvStrategy object from a dict representation of the
 TargetedPenaltiedAbundanceChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2385,7 +2385,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1139-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1139-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2406,7 +2406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.TargetedPenaltiedAbundanceChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2414,7 +2414,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WeightedNbSetChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2647-L2943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WeightedNbSetChemenvStrategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_estimator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2647-L2943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AbstractChemenvStrategy"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvStrategy</span></code></a></p>
 <p>WeightedNbSetChemenvStrategy.</p>
 <p>Constructor for the WeightedNbSetChemenvStrategy.</p>
@@ -2426,17 +2426,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_CE_ESTIMATOR</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'function':</span> <span class="pre">'power2_inverse_power2_decreasing',</span> <span class="pre">'options':</span> <span class="pre">{'max_csm':</span> <span class="pre">8.0}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.DEFAULT_CE_ESTIMATOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'</span>&#160;&#160;&#160; <span class="pre">WeightedNbSetChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRATEGY_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'</span>&#160;&#160;&#160; <span class="pre">WeightedNbSetChemenvStrategy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.STRATEGY_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2910-L2924"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2910-L2924"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the WeightedNbSetChemenvStrategy object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2447,7 +2447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2926-L2943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2926-L2943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the WeightedNbSetChemenvStrategy object from a dict representation of the
 WeightedNbSetChemenvStrategy object created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -2462,14 +2462,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2852-L2856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2852-L2856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environment" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environment of a given site.</p>
 <p>Not implemented for this strategy</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2864-L2897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2864-L2897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2490,7 +2490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions">
-<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2688-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_coordination_environments_fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dequivsite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dthissite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mysym</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_maps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_strategy_dict_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2688-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_coordination_environments_fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination environments of a given site and additional information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2514,14 +2514,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors">
-<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2858-L2862"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L2858-L2862"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.get_site_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site.</p>
 <p>Not implemented for this strategy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.WeightedNbSetChemenvStrategy.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether this strategy uniquely determines coordination environments.</p>
 </dd></dl>
 
@@ -2529,7 +2529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm">
-<span class="sig-name descname"><span class="pre">get_effective_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_effective_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator_ratio_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1571-L1620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_effective_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_effective_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">effective_csm_estimator_ratio_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1571-L1620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.get_effective_csm" title="Link to this definition"></a></dt>
 <dd><p>Get the effective continuous symmetry measure of a given neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2551,7 +2551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info">
-<span class="sig-name descname"><span class="pre">set_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1623-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/chemenv_strategies.py#L1623-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.set_info" title="Link to this definition"></a></dt>
 <dd><p>Set additional information for the weights.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2581,7 +2581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 identification algorithms.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm_type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L43-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algorithm_type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L43-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class used to define a Chemenv algorithm used to identify the correct permutation for the computation
 of the Continuous Symmetry Measure.</p>
@@ -2593,13 +2593,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithm_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithm_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.algorithm_type" title="Link to this definition"></a></dt>
 <dd><p>The type of algorithm.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L58-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the algorithm.</p>
 </dd></dl>
 
@@ -2607,7 +2607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AllCoordinationGeometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L840-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AllCoordinationGeometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L840-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Store all the reference “coordination geometries” (list with instances
 of the CoordinationGeometry classes).</p>
@@ -2622,7 +2622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries">
-<span class="sig-name descname"><span class="pre">get_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L939-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L939-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2636,7 +2636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_IUCr_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1077-L1086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_IUCr_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1077-L1086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUCr_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given IUCr symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2647,7 +2647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_IUPAC_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1066-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_IUPAC_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1066-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_IUPAC_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given IUPAC symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2658,7 +2658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol">
-<span class="sig-name descname"><span class="pre">get_geometry_from_mp_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1088-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_mp_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1088-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given mp_symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2669,7 +2669,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name">
-<span class="sig-name descname"><span class="pre">get_geometry_from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1055-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_geometry_from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry"><span class="pre">CoordinationGeometry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1055-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_geometry_from_name" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination geometry of the given name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2680,7 +2680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries">
-<span class="sig-name descname"><span class="pre">get_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_deactivated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1000-L1028"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cg'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_deactivated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1000-L1028"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_implemented_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of the implemented coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2696,7 +2696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries">
-<span class="sig-name descname"><span class="pre">get_not_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1030-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_not_implemented_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">returned</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1030-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_not_implemented_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of the implemented coordination geometries with the given coordination number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2711,7 +2711,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping">
-<span class="sig-name descname"><span class="pre">get_symbol_cn_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L981-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_cn_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L981-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_cn_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary mapping the symbol of a CoordinationGeometry to its coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2728,7 +2728,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping">
-<span class="sig-name descname"><span class="pre">get_symbol_name_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L962-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_name_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L962-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.get_symbol_name_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary mapping the symbol of a CoordinationGeometry to its name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2745,7 +2745,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry">
-<span class="sig-name descname"><span class="pre">is_a_valid_coordination_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1099-L1145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_a_valid_coordination_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1099-L1145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.is_a_valid_coordination_geometry" title="Link to this definition"></a></dt>
 <dd><p>Checks whether a given coordination geometry is valid (exists) and whether the parameters are coherent with
 each other.</p>
 <dl class="field-list simple">
@@ -2763,7 +2763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print">
-<span class="sig-name descname"><span class="pre">pretty_print</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'implemented_geometries'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxcn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1147-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_print</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'implemented_geometries'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxcn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L1147-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AllCoordinationGeometries.pretty_print" title="Link to this definition"></a></dt>
 <dd><p>Get a string with a list of the Coordination Geometries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2787,7 +2787,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoordinationGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternative_names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solid_angles</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deactivate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L334-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoordinationGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternative_names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUPAC_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IUCr_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solid_angles</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deactivate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L334-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store the ideal representation of a chemical environment or “coordination geometry”.</p>
 <p>Initialize one “coordination geometry” according to [Pure Appl. Chem., Vol. 79, No. 10, pp. 1779–1799, 2007]
@@ -2819,36 +2819,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO">
-<span class="sig-name descname"><span class="pre">CSM_SKIP_SEPARATION_PLANE_ALGO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CSM_SKIP_SEPARATION_PLANE_ALGO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.CSM_SKIP_SEPARATION_PLANE_ALGO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol" title="Link to this definition"></a></dt>
 <dd><p>The IUCr symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol_str</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUCr_symbol_str</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUCr_symbol_str" title="Link to this definition"></a></dt>
 <dd><p>A string representation of the IUCr symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol" title="Link to this definition"></a></dt>
 <dd><p>The IUPAC symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol_str</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IUPAC_symbol_str</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.IUPAC_symbol_str" title="Link to this definition"></a></dt>
 <dd><p>A string representation of the IUPAC symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSetsHints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L341-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSetsHints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L341-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Class used to describe neighbors sets hints.</p>
 <p>This allows to possibly get a lower coordination from a capped-like model polyhedron.</p>
@@ -2864,18 +2864,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES">
-<span class="sig-name descname"><span class="pre">ALLOWED_HINTS_TYPES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('single_cap',</span> <span class="pre">'double_cap',</span> <span class="pre">'triple_cap')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_HINTS_TYPES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('single_cap',</span> <span class="pre">'double_cap',</span> <span class="pre">'triple_cap')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.ALLOWED_HINTS_TYPES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L470-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L470-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this NeighborsSetsHints.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints">
-<span class="sig-name descname"><span class="pre">double_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L396-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">double_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L396-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.double_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Double cap” hint.</p>
 <dl class="field-list simple">
@@ -2893,13 +2893,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L474-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L474-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct the NeighborsSetsHints from a JSON-serializable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints">
-<span class="sig-name descname"><span class="pre">hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L363-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L363-L375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set.</p>
 <dl class="field-list simple">
@@ -2917,7 +2917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints">
-<span class="sig-name descname"><span class="pre">single_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L377-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">single_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L377-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.single_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Single cap” hint.</p>
 <dl class="field-list simple">
@@ -2935,7 +2935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints">
-<span class="sig-name descname"><span class="pre">triple_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L422-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">triple_cap_hints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hints_info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L422-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.NeighborsSetsHints.triple_cap_hints" title="Link to this definition"></a></dt>
 <dd><p>Return hints for an additional neighbors set, i.e. the voronoi indices that
 constitute this new neighbors set, in case of a “Triple cap” hint.</p>
 <dl class="field-list simple">
@@ -2955,51 +2955,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">algorithms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.algorithms" title="Link to this definition"></a></dt>
 <dd><p>The list of algorithms that are used to identify this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L546-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L546-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of this CoordinationGeometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ce_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ce_symbol" title="Link to this definition"></a></dt>
 <dd><p>The symbol of this coordination geometry. Same as the MP symbol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.coordination_number" title="Link to this definition"></a></dt>
 <dd><p>The coordination number of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distfactor_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distfactor_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.distfactor_max" title="Link to this definition"></a></dt>
 <dd><p>The maximum distfactor for the perfect CoordinationGeometry (usually 1.0 for symmetric polyhedrons).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges">
-<span class="sig-name descname"><span class="pre">edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'sites'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L770-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'sites'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L770-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.edges" title="Link to this definition"></a></dt>
 <dd><p>Get the list of edges of this coordination geometry. Each edge is given as a
 list of its end vertices coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces">
-<span class="sig-name descname"><span class="pre">faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L763-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L763-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.faces" title="Link to this definition"></a></dt>
 <dd><p>Get the list of faces of this coordination geometry. Each face is given as a
 list of its vertices coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L568-L605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L568-L605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the CoordinationGeometry from its JSON-serializable dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3013,55 +3013,55 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site">
-<span class="sig-name descname"><span class="pre">get_central_site</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L759-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_central_site</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L759-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_central_site" title="Link to this definition"></a></dt>
 <dd><p>Get the central site of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number">
-<span class="sig-name descname"><span class="pre">get_coordination_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L696-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L696-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Get the coordination number of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name">
-<span class="sig-name descname"><span class="pre">get_name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L704-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L704-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_name" title="Link to this definition"></a></dt>
 <dd><p>Get the name of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes">
-<span class="sig-name descname"><span class="pre">get_pmeshes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L797-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmeshes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L797-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.get_pmeshes" title="Link to this definition"></a></dt>
 <dd><p>Get the pmesh strings used for jmol to show this geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented">
-<span class="sig-name descname"><span class="pre">is_implemented</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L700-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_implemented</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L700-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.is_implemented" title="Link to this definition"></a></dt>
 <dd><p>Get True if this coordination geometry is implemented.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mp_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.mp_symbol" title="Link to this definition"></a></dt>
 <dd><p>The MP symbol of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_permutations</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_permutations</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.number_of_permutations" title="Link to this definition"></a></dt>
 <dd><p>The number of permutations of this coordination geometry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pauling_stability_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pauling_stability_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.pauling_stability_ratio" title="Link to this definition"></a></dt>
 <dd><p>The theoretical Pauling stability ratio (rC/rA) for this environment.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation">
-<span class="sig-name descname"><span class="pre">ref_permutation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L737-L752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ref_permutation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L737-L752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.ref_permutation" title="Link to this definition"></a></dt>
 <dd><p>Get the reference permutation for a set of equivalent permutations.</p>
 <p>Can be useful to skip permutations that have already been performed.</p>
 <dl class="field-list simple">
@@ -3079,7 +3079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles">
-<span class="sig-name descname"><span class="pre">solid_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L789-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L789-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.CoordinationGeometry.solid_angles" title="Link to this definition"></a></dt>
 <dd><p>Get the list of “perfect” solid angles Each edge is given as a
 list of its end vertices coordinates.</p>
 </dd></dl>
@@ -3088,7 +3088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExplicitPermutationsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L72-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExplicitPermutationsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L72-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvAlgorithm</span></code></a></p>
 <p>Algorithm doing the explicit permutations for the calculation of
 the Continuous Symmetry Measure.</p>
@@ -3100,19 +3100,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L94-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L94-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable representation of this ExplicitPermutationsAlgorithm.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L102-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L102-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.ExplicitPermutationsAlgorithm.permutations" title="Link to this definition"></a></dt>
 <dd><p>Permutations to be performed for this algorithm.</p>
 </dd></dl>
 
@@ -3120,7 +3120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SeparationPlane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mirror_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_number_of_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_optimized_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L110-L331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SeparationPlane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mirror_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_number_of_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_optimized_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L110-L331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm" title="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.AbstractChemenvAlgorithm"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvAlgorithm</span></code></a></p>
 <p>Algorithm using separation planes for the calculation of
 the Continuous Symmetry Measure.</p>
@@ -3151,14 +3151,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">argsorted_ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">argsorted_ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.argsorted_ref_separation_perm" title="Link to this definition"></a></dt>
 <dd><p>“Arg sorted” ordered indices of the separation plane.</p>
 <p>This is used in the identification of the final permutation to be used.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L277-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L277-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>JSON-serializable dict representation of this SeparationPlane algorithm.</p>
@@ -3171,7 +3171,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L301-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L301-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the SeparationPlane algorithm from its JSON-serializable dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3188,13 +3188,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.permutations" title="Link to this definition"></a></dt>
 <dd><p>List of permutations to be performed for this separation plane algorithm.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ref_separation_perm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.ref_separation_perm" title="Link to this definition"></a></dt>
 <dd><p>Ordered indices of the separation plane.</p>
 <p class="rubric">Examples</p>
 <p>For a separation plane of type 2|4|3, with plane_points indices [0, 3, 5, 8] and
@@ -3204,7 +3204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations">
-<span class="sig-name descname"><span class="pre">safe_separation_permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_opposite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L209-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">safe_separation_permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered_point_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_opposite</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometries.py#L209-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometries.SeparationPlane.safe_separation_permutations" title="Link to this definition"></a></dt>
 <dd><p>Simple and safe permutations for this separation plane.</p>
 <p>This is not meant to be used in production. Default configuration for ChemEnv does not use this method.</p>
 <dl class="field-list simple">
@@ -3244,7 +3244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1107/S2052520620007994.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bare_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L77-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractGeometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">central_site</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bare_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L77-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Describe a geometry (perfect or distorted).</p>
 <p>Constructor for the abstract geometry</p>
@@ -3264,19 +3264,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.cn" title="Link to this definition"></a></dt>
 <dd><p>Coordination number</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coordination_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Coordination number</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L197-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.from_cg" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3290,7 +3290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc">
-<span class="sig-name descname"><span class="pre">points_wcs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L214-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_csc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3300,7 +3300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc">
-<span class="sig-name descname"><span class="pre">points_wcs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L232-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L232-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwcc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3310,7 +3310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc">
-<span class="sig-name descname"><span class="pre">points_wcs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wcs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L255-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wcs_ctwocc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3320,7 +3320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc">
-<span class="sig-name descname"><span class="pre">points_wocs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_csc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_csc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3330,7 +3330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc">
-<span class="sig-name descname"><span class="pre">points_wocs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L246-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_ctwcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L246-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwcc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3340,7 +3340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc">
-<span class="sig-name descname"><span class="pre">points_wocs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L269-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points_wocs_ctwocc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L269-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.AbstractGeometry.points_wocs_ctwocc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>permutation</strong></p>
@@ -3352,7 +3352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalGeometryFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_ordering_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_safe_permutations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L363-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalGeometryFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutations_safe_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_ordering_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_safe_permutations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L363-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Main class used to find the local environments in a structure.</p>
 <dl class="field-list simple">
@@ -3368,47 +3368,47 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS">
-<span class="sig-name descname"><span class="pre">BVA_DISTANCE_SCALE_FACTORS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'GGA_relaxed':</span> <span class="pre">1.015,</span> <span class="pre">'LDA_relaxed':</span> <span class="pre">0.995,</span> <span class="pre">'experimental':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BVA_DISTANCE_SCALE_FACTORS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'GGA_relaxed':</span> <span class="pre">1.015,</span> <span class="pre">'LDA_relaxed':</span> <span class="pre">0.995,</span> <span class="pre">'experimental':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.BVA_DISTANCE_SCALE_FACTORS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR">
-<span class="sig-name descname"><span class="pre">DEFAULT_BVA_DISTANCE_SCALE_FACTOR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_BVA_DISTANCE_SCALE_FACTOR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_BVA_DISTANCE_SCALE_FACTOR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_SPG_ANALYZER_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_tolerance':</span> <span class="pre">5,</span> <span class="pre">'symprec':</span> <span class="pre">0.001}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_SPG_ANALYZER_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'angle_tolerance':</span> <span class="pre">5,</span> <span class="pre">'symprec':</span> <span class="pre">0.001}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_SPG_ANALYZER_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY">
-<span class="sig-name descname"><span class="pre">DEFAULT_STRATEGY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_STRATEGY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.DEFAULT_STRATEGY" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS">
-<span class="sig-name descname"><span class="pre">PRESETS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'DEFAULT':</span> <span class="pre">{'maximum_distance_factor':</span> <span class="pre">2.0,</span> <span class="pre">'minimum_angle_factor':</span> <span class="pre">0.05,</span> <span class="pre">'optimization':</span> <span class="pre">2,</span> <span class="pre">'voronoi_normalized_angle_tolerance':</span> <span class="pre">0.03,</span> <span class="pre">'voronoi_normalized_distance_tolerance':</span> <span class="pre">0.05}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">PRESETS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'DEFAULT':</span> <span class="pre">{'maximum_distance_factor':</span> <span class="pre">2.0,</span> <span class="pre">'minimum_angle_factor':</span> <span class="pre">0.05,</span> <span class="pre">'optimization':</span> <span class="pre">2,</span> <span class="pre">'voronoi_normalized_angle_tolerance':</span> <span class="pre">0.03,</span> <span class="pre">'voronoi_normalized_distance_tolerance':</span> <span class="pre">0.05}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.PRESETS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_NONE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_REFINED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'refined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_REFINED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'refined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_REFINED" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED">
-<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_SYMMETRIZED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'symmetrized'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRUCTURE_REFINEMENT_SYMMETRIZED</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'symmetrized'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.STRUCTURE_REFINEMENT_SYMMETRIZED" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments">
-<span class="sig-name descname"><span class="pre">compute_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy=&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences='bond-valence-analysis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L515-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy=&lt;pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.MultiWeightsChemenvStrategy</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences='bond-valence-analysis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L515-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_coordination_environments" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3425,7 +3425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments">
-<span class="sig-name descname"><span class="pre">compute_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">excluded_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'undefined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timelimit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L559-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">excluded_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_cations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'undefined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timelimit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_structure_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_from_hints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_distance_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L559-L878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.compute_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Compute and returns the StructureEnvironments object containing all the information
 about the coordination environments in the structure</p>
 <dl class="field-list simple">
@@ -3470,7 +3470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1334-L1385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1334-L1385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of a given coordination_geometry for a set of
 permutations depending on the permutation setup. Depending on the parameters of
 the LocalGeometryFinder and on the coordination geometry, different methods are called.</p>
@@ -3489,7 +3489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_fallback_random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_random</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L2030-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_fallback_random</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_random</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L2030-L2075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_fallback_random" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures for a random set of permutations for the coordination geometry
 “coordination_geometry”. Fallback implementation for the plane separation algorithms measures
 of each permutation</p>
@@ -3508,7 +3508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">testing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1502-L1603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">testing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tested_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1502-L1603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation
 facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …</p>
 <dl class="field-list simple">
@@ -3523,7 +3523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1605-L1765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_separation_plane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_plane_algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1605-L1765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_separation_plane_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of the given coordination geometry “coordination_geometry” using separation
 facets to reduce the complexity of the system. Caller to the refined 2POINTS, 3POINTS and other …</p>
 <dl class="field-list simple">
@@ -3553,7 +3553,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_sepplane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1387-L1424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_sepplane_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1387-L1424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_sepplane_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures of a given coordination_geometry for a set of
 permutations depending on the permutation setup. Depending on the parameters of
 the LocalGeometryFinder and on the coordination geometry, different methods are called.</p>
@@ -3572,7 +3572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard">
-<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_standard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1426-L1500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coordination_geometry_symmetry_measures_standard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination_geometry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1426-L1500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.coordination_geometry_symmetry_measures_standard" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry measures for a set of permutations (whose setup depends on the coordination geometry)
 for the coordination geometry “coordination_geometry”. Standard implementation looking for the symmetry
 measures of each permutation</p>
@@ -3588,7 +3588,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures">
-<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1154-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1154-L1226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measures of the current local geometry in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3599,7 +3599,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim">
-<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1280-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_symmetry_measures_optim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_minimum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_csms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1280-L1332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_coordination_symmetry_measures_optim" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measures of the current local geometry in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3610,7 +3610,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L493-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L493-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the pymatgen Structure that has been setup for the identification of geometries (the initial one
 might have been refined/symmetrized using the SpaceGroupAnalyzer).</p>
 <dl class="field-list simple">
@@ -3623,7 +3623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L503-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L503-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up the pymatgen structure for which the coordination geometries have to be identified starting from the
 lattice, the species and the coordinates</p>
 <dl class="field-list simple">
@@ -3640,7 +3640,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_explicit_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">explicit_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1144-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_explicit_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">explicit_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1144-L1152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_explicit_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up explicit indices for the local geometry, for testing purposes</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3652,7 +3652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L947-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L947-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up the AbstractGeometry for the local geometry of site with index isite.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3666,7 +3666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_ordered_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1135-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_ordered_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1135-L1142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_ordered_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up ordered indices for the local geometry, for testing purposes</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3677,7 +3677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter">
-<span class="sig-name descname"><span class="pre">setup_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L454-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L454-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameter" title="Link to this definition"></a></dt>
 <dd><p>Setup of one specific parameter to the given value. The other parameters are unchanged. See setup_parameters
 method for the list of possible parameters</p>
 <dl class="field-list simple">
@@ -3692,7 +3692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bva_distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_refinement</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'refined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spg_analyzer_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L418-L452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">centering_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'standard'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_central_site_in_centroid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bva_distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_refinement</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'refined'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spg_analyzer_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L418-L452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Setup of the parameters for the coordination geometry finder. A reference point for the geometries has to be
 chosen. This can be the centroid of the structure (including or excluding the atom for which the coordination
 geometry is looked for) or the atom itself. In the ‘standard’ centering_type, the reference point is the central
@@ -3716,7 +3716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry">
-<span class="sig-name descname"><span class="pre">setup_random_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1125-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_random_indices_local_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1125-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_indices_local_geometry" title="Link to this definition"></a></dt>
 <dd><p>Set up random indices for the local geometry, for testing purposes</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3727,7 +3727,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure">
-<span class="sig-name descname"><span class="pre">setup_random_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1106-L1123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_random_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L1106-L1123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_random_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up a purely random structure with a given coordination.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3738,7 +3738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure">
-<span class="sig-name descname"><span class="pre">setup_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L464-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L464-L491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_structure" title="Link to this definition"></a></dt>
 <dd><p>Set up the structure for which the coordination geometries have to be identified. The structure is analyzed
 with the space group analyzer and a refined structure is used</p>
 <dl class="field-list simple">
@@ -3750,7 +3750,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment">
-<span class="sig-name descname"><span class="pre">setup_test_perfect_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">randomness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_random_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RANDOM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_translation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L962-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_test_perfect_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">randomness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_random_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mp_symbol'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RANDOM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_translation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L962-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.setup_test_perfect_environment" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3770,7 +3770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments">
-<span class="sig-name descname"><span class="pre">update_nb_set_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L880-L945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_nb_set_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recompute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L880-L945"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.LocalGeometryFinder.update_nb_set_environments" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3790,7 +3790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation">
-<span class="sig-name descname"><span class="pre">find_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L325-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L325-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_rotation" title="Link to this definition"></a></dt>
 <dd><p>This finds the rotation matrix that aligns the (distorted) set of points “points_distorted” with respect to the
 (perfect) set of points “points_perfect” in a least-square sense.</p>
 <dl class="field-list simple">
@@ -3809,7 +3809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor">
-<span class="sig-name descname"><span class="pre">find_scaling_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rot</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L343-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_scaling_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rot</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L343-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.find_scaling_factor" title="Link to this definition"></a></dt>
 <dd><p>This finds the scaling factor between the (distorted) set of points “points_distorted” and the
 (perfect) set of points “points_perfect” in a least-square sense.</p>
 <dl class="field-list simple">
@@ -3829,7 +3829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure">
-<span class="sig-name descname"><span class="pre">symmetry_measure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L289-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_measure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points_distorted</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_perfect</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/coordination_geometry_finder.py#L289-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder.symmetry_measure" title="Link to this definition"></a></dt>
 <dd><p>Computes the continuous symmetry measure of the (distorted) set of points “points_distorted” with respect to the
 (perfect) set of points “points_perfect”.</p>
 <dl class="field-list simple">
@@ -3857,7 +3857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and possibly some fraction corresponding to these.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_geoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2057-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_geoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2057-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store all the information about the chemical environment of a given site for a given list of
 coordinated neighbors (internally called “cn_map”).</p>
@@ -3870,7 +3870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom">
-<span class="sig-name descname"><span class="pre">add_coord_geom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'UNKNOWN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local2perfect_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_symmetry_measures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2142-L2199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_coord_geom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'UNKNOWN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">permutation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">local2perfect_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_symmetry_measures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2142-L2199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.add_coord_geom" title="Link to this definition"></a></dt>
 <dd><p>Adds a coordination geometry to the ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3897,7 +3897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2303-L2313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2303-L2313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3908,7 +3908,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2315-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2315-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the ChemicalEnvironments object from a dict representation of the ChemicalEnvironments created
 using the as_dict method.</p>
 <dl class="field-list simple">
@@ -3923,7 +3923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to">
-<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2229-L2262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2229-L2262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.is_close_to" title="Link to this definition"></a></dt>
 <dd><p>Whether this ChemicalEnvironments object is close to another one.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3944,7 +3944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries">
-<span class="sig-name descname"><span class="pre">minimum_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2113-L2140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimum_geometries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2113-L2140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometries" title="Link to this definition"></a></dt>
 <dd><p>Get a list of geometries with increasing continuous symmetry measure in this ChemicalEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3961,7 +3961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry">
-<span class="sig-name descname"><span class="pre">minimum_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2090-L2111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimum_geometry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2090-L2111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.ChemicalEnvironments.minimum_geometry" title="Link to this definition"></a></dt>
 <dd><p>Get the geometry with the minimum continuous symmetry measure of this ChemicalEnvironments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3978,7 +3978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1309-L2054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1309-L2054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the chemical environments of a given structure obtained from a given ChemenvStrategy. Currently,
 only strategies leading to the determination of a unique environment for each site is allowed
@@ -4001,17 +4001,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS">
-<span class="sig-name descname"><span class="pre">DEFAULT_STATISTICS_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_STATISTICS_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DEFAULT_STATISTICS_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE">
-<span class="sig-name descname"><span class="pre">DELTA_MAX_OXIDATION_STATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DELTA_MAX_OXIDATION_STATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.DELTA_MAX_OXIDATION_STATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1332-L1439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1332-L1439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Class used to store a given set of neighbors of a given site (based on a list of sites, the voronoi
 container is not part of the LightStructureEnvironments object).</p>
@@ -4028,13 +4028,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1409-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1409-L1414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1416-L1439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1416-L1439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with
 the structure and all the possible neighbors sites.</p>
 <p>As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the
@@ -4056,25 +4056,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_indices_and_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_indices_and_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_indices_and_images" title="Link to this definition"></a></dt>
 <dd><p>List of indices and images with respect to the original unit cell sites for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
 <dd><p>Neighbors for this NeighborsSet as pymatgen Sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
 <dd><p>List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.</p>
 </dd></dl>
 
@@ -4082,7 +4082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1974-L2005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1974-L2005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Bson-serializable representation of the LightStructureEnvironments object.</p>
@@ -4095,7 +4095,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments">
-<span class="sig-name descname"><span class="pre">clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1892-L1913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1892-L1913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.clear_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the clear environments in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4112,7 +4112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion">
-<span class="sig-name descname"><span class="pre">contains_only_one_anion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1806-L1816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_only_one_anion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1806-L1816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion" title="Link to this definition"></a></dt>
 <dd><p>Whether this LightStructureEnvironments concerns a structure with only one given anion type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4129,7 +4129,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom">
-<span class="sig-name descname"><span class="pre">contains_only_one_anion_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1792-L1804"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_only_one_anion_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anion_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1792-L1804"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.contains_only_one_anion_atom" title="Link to this definition"></a></dt>
 <dd><p>Whether this LightStructureEnvironments concerns a structure with only one given anion atom type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4146,7 +4146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified">
-<span class="sig-name descname"><span class="pre">environments_identified</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1933-L1939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">environments_identified</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1933-L1939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.environments_identified" title="Link to this definition"></a></dt>
 <dd><p>Get the set of environments identified in this structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4160,7 +4160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2007-L2054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L2007-L2054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the LightStructureEnvironments object from a dict representation of the
 LightStructureEnvironments created using the as_dict method.</p>
 <dl class="field-list simple">
@@ -4175,7 +4175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1473-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_environments</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1473-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.from_structure_environments" title="Link to this definition"></a></dt>
 <dd><p>Construct a LightStructureEnvironments object from a strategy and a StructureEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4195,7 +4195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces">
-<span class="sig-name descname"><span class="pre">get_site_info_for_specie_allces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1738-L1770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_info_for_specie_allces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_fraction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1738-L1770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_allces" title="Link to this definition"></a></dt>
 <dd><p>Get list of indices that have the given specie.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4219,7 +4219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce">
-<span class="sig-name descname"><span class="pre">get_site_info_for_specie_ce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1710-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_info_for_specie_ce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1710-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_site_info_for_specie_ce" title="Link to this definition"></a></dt>
 <dd><p>Get list of indices that have the given specie with a given Coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4244,7 +4244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics">
-<span class="sig-name descname"><span class="pre">get_statistics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">statistics_fields</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bson_compatible</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1772-L1790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_statistics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">statistics_fields</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('anion_list',</span> <span class="pre">'anion_atom_list',</span> <span class="pre">'cation_list',</span> <span class="pre">'cation_atom_list',</span> <span class="pre">'neutral_list',</span> <span class="pre">'neutral_atom_list',</span> <span class="pre">'atom_coordination_environments_present',</span> <span class="pre">'ion_coordination_environments_present',</span> <span class="pre">'fraction_atom_coordination_environments_present',</span> <span class="pre">'fraction_ion_coordination_environments_present',</span> <span class="pre">'coordination_environments_atom_present',</span> <span class="pre">'coordination_environments_ion_present')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bson_compatible</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1772-L1790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.get_statistics" title="Link to this definition"></a></dt>
 <dd><p>Get the statistics of environments for this structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4264,13 +4264,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists">
-<span class="sig-name descname"><span class="pre">setup_statistic_lists</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1565-L1708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_statistic_lists</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1565-L1708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.setup_statistic_lists" title="Link to this definition"></a></dt>
 <dd><p>Set up the statistics of environments for this LightStructureEnvironments.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment">
-<span class="sig-name descname"><span class="pre">site_contains_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1818-L1831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_contains_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1818-L1831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_contains_environment" title="Link to this definition"></a></dt>
 <dd><p>Whether a given site contains a given coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4290,7 +4290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment">
-<span class="sig-name descname"><span class="pre">site_has_clear_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1833-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_has_clear_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1833-L1865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.site_has_clear_environment" title="Link to this definition"></a></dt>
 <dd><p>Whether a given site has a “clear” environments.</p>
 <p>A “clear” environment is somewhat arbitrary. You can pass (multiple) conditions, e.g. the environment should
 have a continuous symmetry measure lower than this, a fraction higher than that, …</p>
@@ -4312,7 +4312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment">
-<span class="sig-name descname"><span class="pre">structure_contains_atom_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1915-L1931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_contains_atom_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1915-L1931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_contains_atom_environment" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the structure contains a given atom in a given environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4332,7 +4332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments">
-<span class="sig-name descname"><span class="pre">structure_has_clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_none</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_empty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1867-L1890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_has_clear_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_none</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_empty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1867-L1890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.structure_has_clear_environments" title="Link to this definition"></a></dt>
 <dd><p>Whether all sites in a structure have “clear” environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4353,7 +4353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>True if the coordination environments are uniquely determined.</p>
 </dd></dl>
 
@@ -4361,7 +4361,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L43-L1306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites_map</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_sites</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L43-L1306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the chemical environments of a given structure.</p>
 <p>Constructor for the StructureEnvironments object.</p>
@@ -4381,12 +4381,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_voronoi_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sources</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L48-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_voronoi_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sources</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L48-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store a given set of neighbors of a given site (based on the detailed_voronoi).</p>
 <p>Constructor for NeighborsSet.</p>
@@ -4405,7 +4405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source">
-<span class="sig-name descname"><span class="pre">add_source</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L332-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_source</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L332-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.add_source" title="Link to this definition"></a></dt>
 <dd><p>Add a source to this NeighborsSet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4416,43 +4416,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau">
-<span class="sig-name descname"><span class="pre">angle_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L190-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">angle_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L190-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angle_plateau" title="Link to this definition"></a></dt>
 <dd><p>Get the angles plateau’s for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.angles" title="Link to this definition"></a></dt>
 <dd><p>Angles for each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L361-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L361-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of the NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of the current central atom and its neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau">
-<span class="sig-name descname"><span class="pre">distance_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L174-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_plateau</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L174-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distance_plateau" title="Link to this definition"></a></dt>
 <dd><p>Get the distances plateau’s for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.distances" title="Link to this definition"></a></dt>
 <dd><p>Distances to each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L369-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">detailed_voronoi</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L369-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the NeighborsSet algorithm from its JSON-serializable dict representation, together with
 the structure and the DetailedVoronoiContainer.</p>
 <p>As an inner (nested) class, the NeighborsSet is not supposed to be used anywhere else that inside the
@@ -4475,7 +4475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices">
-<span class="sig-name descname"><span class="pre">get_neighb_voronoi_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L77-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighb_voronoi_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">permutation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L77-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.get_neighb_voronoi_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices in the detailed_voronoi corresponding to the current permutation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4492,56 +4492,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.info" title="Link to this definition"></a></dt>
 <dd><p>Summarized information about this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coords" title="Link to this definition"></a></dt>
 <dd><p>Coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coordsOpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_coordsOpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_coordsOpt" title="Link to this definition"></a></dt>
 <dd><p>Optimized access to the coordinates of neighbors for this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites" title="Link to this definition"></a></dt>
 <dd><p>Neighbors for this NeighborsSet as pymatgen Sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">neighb_sites_and_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.neighb_sites_and_indices" title="Link to this definition"></a></dt>
 <dd><p>List of neighbors for this NeighborsSet as pymatgen Sites and their index in the original structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_angles</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_angles" title="Link to this definition"></a></dt>
 <dd><p>Normalized angles for each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_distances</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.normalized_distances" title="Link to this definition"></a></dt>
 <dd><p>Normalized distances to each neighbor in this NeighborsSet.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.source" title="Link to this definition"></a></dt>
 <dd><p>Returns the source of this NeighborsSet (how it was generated, e.g. from which Voronoi
 cutoffs, or from hints).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points">
-<span class="sig-name descname"><span class="pre">voronoi_grid_surface_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_origins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'DO_NOTHING'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L210-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voronoi_grid_surface_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_origins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'DO_NOTHING'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L210-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.NeighborsSet.voronoi_grid_surface_points" title="Link to this definition"></a></dt>
 <dd><p>Get the surface points in the Voronoi grid for this neighbor from the sources.
 The general shape of the points should look like a staircase such as in the following figure :</p>
 <blockquote>
@@ -4590,7 +4590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set">
-<span class="sig-name descname"><span class="pre">add_neighbors_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L517-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_neighbors_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L517-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.add_neighbors_set" title="Link to this definition"></a></dt>
 <dd><p>Adds a neighbor set to the list of neighbors sets for this site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4604,7 +4604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1199-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1199-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the StructureEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4615,7 +4615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt">
-<span class="sig-name descname"><span class="pre">differences_wrt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1038-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">differences_wrt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1038-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.differences_wrt" title="Link to this definition"></a></dt>
 <dd><p>Get differences found in the current StructureEnvironments with respect to another StructureEnvironments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4629,7 +4629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1245-L1306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1245-L1306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the StructureEnvironments object from a dict representation of the StructureEnvironments created
 using the as_dict method.</p>
 <dl class="field-list simple">
@@ -4644,7 +4644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments">
-<span class="sig-name descname"><span class="pre">get_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L576-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L576-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Get the ChemicalEnvironments for a given site, coordination and neighbors set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4662,7 +4662,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm">
-<span class="sig-name descname"><span class="pre">get_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L597-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L597-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measure for a given site in the given coordination environment.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4679,7 +4679,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps">
-<span class="sig-name descname"><span class="pre">get_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Figure</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Axes</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L652-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Figure</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Axes</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L652-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csm_and_maps" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4700,7 +4700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms">
-<span class="sig-name descname"><span class="pre">get_csms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L616-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_csms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mp_symbol</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L616-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_csms" title="Link to this definition"></a></dt>
 <dd><p>Get the continuous symmetry measure(s) of site with index isite with respect to the
 perfect coordination environment with mp_symbol. For some environments, a given mp_symbol might not
 be available (if there is no voronoi parameters leading to a number of neighbors corresponding to
@@ -4725,7 +4725,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure">
-<span class="sig-name descname"><span class="pre">get_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L785-L966"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L785-L966"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.get_environments_figure" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination environments of a given site for all the distfactor/angfactor regions. The
 chemical environments with the lowest continuous symmetry measure is shown for each distfactor/angfactor
 region as the value for the color of that distfactor/angfactor region (using a colormap).</p>
@@ -4755,7 +4755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets">
-<span class="sig-name descname"><span class="pre">init_neighbors_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L433-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">init_neighbors_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L433-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.init_neighbors_sets" title="Link to this definition"></a></dt>
 <dd><p>Initialize the list of neighbors sets for the current site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4772,7 +4772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps">
-<span class="sig-name descname"><span class="pre">plot_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L636-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_csm_and_maps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_csm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L636-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_csm_and_maps" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4788,7 +4788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments">
-<span class="sig-name descname"><span class="pre">plot_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L968-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L968-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.plot_environments" title="Link to this definition"></a></dt>
 <dd><p>Plotting of the coordination numbers of a given site for all the distfactor/angfactor parameters. If the
 chemical environments are given, a color map is added to the plot, with the lowest continuous symmetry measure
 as the value for the color of that distfactor/angfactor set.</p>
@@ -4811,7 +4811,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure">
-<span class="sig-name descname"><span class="pre">save_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imagename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1005-L1036"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_environments_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">imagename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Coordination</span> <span class="pre">numbers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L1005-L1036"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.save_environments_figure" title="Link to this definition"></a></dt>
 <dd><p>Save the environments figure to a given file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4832,7 +4832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments">
-<span class="sig-name descname"><span class="pre">update_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L539-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ce</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L539-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Updates the coordination environment for this site, coordination and neighbor set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4848,7 +4848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info">
-<span class="sig-name descname"><span class="pre">update_site_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L564-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_site_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/structure_environments.py#L564-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.structure_environments.StructureEnvironments.update_site_info" title="Link to this definition"></a></dt>
 <dd><p>Update information about this site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4868,7 +4868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the object used to describe the possible bonded atoms based on a Voronoi analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DetailedVoronoiContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_list2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L66-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DetailedVoronoiContainer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_list2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_distance_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized_angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximum_distance_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimum_angle_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L66-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the full Voronoi of a given structure.</p>
 <p>Constructor for the VoronoiContainer object. Either a structure is given, in which case the Voronoi is
@@ -4894,12 +4894,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC">
-<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">&lt;pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions</span> <span class="pre">object&gt;</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L912-L932"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L912-L932"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the VoronoiContainer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4910,22 +4910,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance">
-<span class="sig-name descname"><span class="pre">default_normalized_angle_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_normalized_angle_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_angle_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance">
-<span class="sig-name descname"><span class="pre">default_normalized_distance_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_normalized_distance_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_normalized_distance_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff">
-<span class="sig-name descname"><span class="pre">default_voronoi_cutoff</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">default_voronoi_cutoff</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/voronoi.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.default_voronoi_cutoff" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L934-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L934-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstructs the VoronoiContainer object from a dict representation of the VoronoiContainer created using
 the as_dict method.</p>
 <dl class="field-list simple">
@@ -4940,7 +4940,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure">
-<span class="sig-name descname"><span class="pre">get_rdf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L776-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rdf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L776-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_rdf_figure" title="Link to this definition"></a></dt>
 <dd><p>Get the Radial Distribution Figure for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4962,7 +4962,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure">
-<span class="sig-name descname"><span class="pre">get_sadf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L825-L872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sadf_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalized</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">figsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L825-L872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.get_sadf_figure" title="Link to this definition"></a></dt>
 <dd><p>Get the Solid Angle Distribution Figure for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4984,7 +4984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to">
-<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L705-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_close_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L705-L774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.is_close_to" title="Link to this definition"></a></dt>
 <dd><p>Whether two DetailedVoronoiContainer objects are close to each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5005,7 +5005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces">
-<span class="sig-name descname"><span class="pre">maps_and_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L533-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps_and_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L533-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces and their cn_map corresponding to the different distance-angle cutoffs
 for a given site.</p>
 <dl class="field-list simple">
@@ -5025,7 +5025,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded">
-<span class="sig-name descname"><span class="pre">maps_and_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L577-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps_and_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_conditions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L577-L608"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.maps_and_surfaces_bounded" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces (using boundaries) and their cn_map corresponding to the different
 distance-angle cutoffs for a given site.</p>
 <dl class="field-list simple">
@@ -5044,7 +5044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors">
-<span class="sig-name descname"><span class="pre">neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L610-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angfactor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L610-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site corresponding to a given distance and angle factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5063,7 +5063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces">
-<span class="sig-name descname"><span class="pre">neighbors_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L410-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L410-L432"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces corresponding to the different distance-angle cutoffs for a given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5081,7 +5081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded">
-<span class="sig-name descname"><span class="pre">neighbors_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L434-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">neighbors_surfaces_bounded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L434-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.neighbors_surfaces_bounded" title="Link to this definition"></a></dt>
 <dd><p>Get the different surfaces (using boundaries) corresponding to the different distance-angle cutoffs
 for a given site.</p>
 <dl class="field-list simple">
@@ -5099,7 +5099,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles">
-<span class="sig-name descname"><span class="pre">setup_neighbors_distances_and_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L195-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_neighbors_distances_and_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L195-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_neighbors_distances_and_angles" title="Link to this definition"></a></dt>
 <dd><p>Initialize the angle and distance separations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5110,7 +5110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list">
-<span class="sig-name descname"><span class="pre">setup_voronoi_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L128-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_voronoi_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voronoi_cutoff</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L128-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.setup_voronoi_list" title="Link to this definition"></a></dt>
 <dd><p>Set up of the voronoi list of neighbors by calling qhull.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5127,7 +5127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2">
-<span class="sig-name descname"><span class="pre">to_bson_voronoi_list2</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L887-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_bson_voronoi_list2</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L887-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.to_bson_voronoi_list2" title="Link to this definition"></a></dt>
 <dd><p>Transforms the voronoi_list into a vlist + bson_nb_voro_list, that are BSON-encodable.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5138,7 +5138,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits">
-<span class="sig-name descname"><span class="pre">voronoi_parameters_bounds_and_limits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L645-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voronoi_parameters_bounds_and_limits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L645-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.DetailedVoronoiContainer.voronoi_parameters_bounds_and_limits" title="Link to this definition"></a></dt>
 <dd><p>Get the different boundaries and limits of the distance and angle factors for the given site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5158,7 +5158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2">
-<span class="sig-name descname"><span class="pre">from_bson_voronoi_list2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bson_nb_voro_list2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L36-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_bson_voronoi_list2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bson_nb_voro_list2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/coordination_environments/voronoi.py#L36-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.voronoi.from_bson_voronoi_list2" title="Link to this definition"></a></dt>
 <dd><p>Get the voronoi_list needed for the VoronoiContainer object from a BSON-encoded voronoi_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.chemenv.html b/docs/pymatgen.analysis.chemenv.html
index bdc9d269227..5afb5b316e3 100644
--- a/docs/pymatgen.analysis.chemenv.html
+++ b/docs/pymatgen.analysis.chemenv.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.chemenv package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html
index ef0e186303a..17bb6c259ee 100644
--- a/docs/pymatgen.analysis.chemenv.utils.html
+++ b/docs/pymatgen.analysis.chemenv.utils.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.chemenv.utils package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.chemenv.utils package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -276,7 +276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the classes for configuration of the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemEnvConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">package_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L25-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemEnvConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">package_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L25-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store the configuration of the chemenv package:
 - Materials project access
@@ -289,12 +289,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_PACKAGE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'default_max_distance_factor':</span> <span class="pre">1.5,</span> <span class="pre">'default_strategy':</span> <span class="pre">{'strategy':</span> <span class="pre">'SimplestChemenvStrategy',</span> <span class="pre">'strategy_options':</span> <span class="pre">{'additional_condition':</span> <span class="pre">1,</span> <span class="pre">'angle_cutoff':</span> <span class="pre">0.3,</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">10,</span> <span class="pre">'distance_cutoff':</span> <span class="pre">1.4}}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_PACKAGE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'default_max_distance_factor':</span> <span class="pre">1.5,</span> <span class="pre">'default_strategy':</span> <span class="pre">{'strategy':</span> <span class="pre">'SimplestChemenvStrategy',</span> <span class="pre">'strategy_options':</span> <span class="pre">{'additional_condition':</span> <span class="pre">1,</span> <span class="pre">'angle_cutoff':</span> <span class="pre">0.3,</span> <span class="pre">'continuous_symmetry_measure_cutoff':</span> <span class="pre">10,</span> <span class="pre">'distance_cutoff':</span> <span class="pre">1.4}}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.DEFAULT_PACKAGE_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">auto_load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">auto_load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L161-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.auto_load" title="Link to this definition"></a></dt>
 <dd><p>Autoload options.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -305,19 +305,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_materials_project_access</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_materials_project_access</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/chemenv_config.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.has_materials_project_access" title="Link to this definition"></a></dt>
 <dd><p>Whether MP access is enabled.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description">
-<span class="sig-name descname"><span class="pre">package_options_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L126-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">package_options_description</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L126-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.package_options_description" title="Link to this definition"></a></dt>
 <dd><p>Describe package options.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save">
-<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L138-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L138-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.save" title="Link to this definition"></a></dt>
 <dd><p>Save the options.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -328,13 +328,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup">
-<span class="sig-name descname"><span class="pre">setup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L62-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L62-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup" title="Link to this definition"></a></dt>
 <dd><p>Setup the class.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options">
-<span class="sig-name descname"><span class="pre">setup_package_options</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L95-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_package_options</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_config.py#L95-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_config.ChemEnvConfig.setup_package_options" title="Link to this definition"></a></dt>
 <dd><p>Setup the package options.</p>
 </dd></dl>
 
@@ -346,7 +346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the error classes for the chemenv package.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L14-L29"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L14-L29"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Abstract class for Chemenv errors.</p>
 <dl class="field-list simple">
@@ -362,7 +362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L74-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L74-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.ChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Chemenv error.</p>
 <dl class="field-list simple">
@@ -378,7 +378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EquivalentSiteSearchError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L46-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EquivalentSiteSearchError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L46-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.EquivalentSiteSearchError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Equivalent site search error.</p>
 <dl class="field-list simple">
@@ -390,7 +390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsNotComputedChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L32-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NeighborsNotComputedChemenvError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L32-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.NeighborsNotComputedChemenvError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Neighbors not computed error.</p>
 <dl class="field-list simple">
@@ -402,7 +402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SolidAngleError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cosinus</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L60-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SolidAngleError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cosinus</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/chemenv_errors.py#L60-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.SolidAngleError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError" title="pymatgen.analysis.chemenv.utils.chemenv_errors.AbstractChemenvError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractChemenvError</span></code></a></p>
 <p>Solid angle error.</p>
 <dl class="field-list simple">
@@ -418,7 +418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some utility functions and classes that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coefficients</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L620-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coefficients</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L620-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Describe a plane.</p>
 <p>Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0</p>
@@ -429,60 +429,60 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS">
-<span class="sig-name descname"><span class="pre">TEST_2D_POINTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(array([0.,</span> <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">0.]),</span> <span class="pre">array([0.,</span> <span class="pre">1.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-1.]),</span> <span class="pre">array([0.,</span> <span class="pre">2.]),</span> <span class="pre">array([2.,</span> <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">1.]),</span> <span class="pre">array([2.,</span> <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-2.]),</span> <span class="pre">array([1.,</span> <span class="pre">2.]),</span> <span class="pre">array([</span> <span class="pre">1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([2.,</span> <span class="pre">1.]),</span> <span class="pre">array([</span> <span class="pre">2.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-1.]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TEST_2D_POINTS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(array([0.,</span> <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">0.]),</span> <span class="pre">array([0.,</span> <span class="pre">1.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-1.]),</span> <span class="pre">array([0.,</span> <span class="pre">2.]),</span> <span class="pre">array([2.,</span> <span class="pre">0.]),</span> <span class="pre">array([</span> <span class="pre">0.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">0.]),</span> <span class="pre">array([1.,</span> <span class="pre">1.]),</span> <span class="pre">array([2.,</span> <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-2.]),</span> <span class="pre">array([1.,</span> <span class="pre">2.]),</span> <span class="pre">array([</span> <span class="pre">1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([-1.,</span>&#160; <span class="pre">2.]),</span> <span class="pre">array([-1.,</span> <span class="pre">-2.]),</span> <span class="pre">array([2.,</span> <span class="pre">1.]),</span> <span class="pre">array([</span> <span class="pre">2.,</span> <span class="pre">-1.]),</span> <span class="pre">array([-2.,</span>&#160; <span class="pre">1.]),</span> <span class="pre">array([-2.,</span> <span class="pre">-1.]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.TEST_2D_POINTS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.a" title="Link to this definition"></a></dt>
 <dd><p>Coefficient a of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abcd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abcd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.abcd" title="Link to this definition"></a></dt>
 <dd><p>A tuple with the plane coefficients.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.b" title="Link to this definition"></a></dt>
 <dd><p>Coefficient b of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.c" title="Link to this definition"></a></dt>
 <dd><p>Coefficient c of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.coefficients" title="Link to this definition"></a></dt>
 <dd><p>A copy of the plane coefficients as a numpy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crosses_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">crosses_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.crosses_origin" title="Link to this definition"></a></dt>
 <dd><p>Whether this plane crosses the origin (i.e. coefficient d is 0.0).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.d" title="Link to this definition"></a></dt>
 <dd><p>Coefficient d of the plane.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_to_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_to_origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_origin" title="Link to this definition"></a></dt>
 <dd><p>Distance of the plane to the origin.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point">
-<span class="sig-name descname"><span class="pre">distance_to_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L778-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_to_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L778-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distance_to_point" title="Link to this definition"></a></dt>
 <dd><p>Compute the absolute distance from the plane to the point</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -496,7 +496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances">
-<span class="sig-name descname"><span class="pre">distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L789-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L789-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are on
 the side of the normal of the plane while negative distances are on the other side.</p>
 <dl class="field-list simple">
@@ -512,7 +512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups">
-<span class="sig-name descname"><span class="pre">distances_indices_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L822-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances_indices_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L822-L853"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_groups" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are on the side of the
 normal of the plane while negative distances are on the other side. Indices sorting the points from closest
 to furthest is also computed. Grouped indices are also given, for which indices of the distances that are
@@ -539,7 +539,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted">
-<span class="sig-name descname"><span class="pre">distances_indices_sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L802-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distances_indices_sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L802-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.distances_indices_sorted" title="Link to this definition"></a></dt>
 <dd><p>Compute the distances from the plane to each of the points. Positive distances are
 on the side of the normal of the plane while negative distances are on the other
 side. Indices sorting the points from closest to furthest is also computed.</p>
@@ -560,7 +560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error">
-<span class="sig-name descname"><span class="pre">fit_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L924-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L924-L938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -577,7 +577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error">
-<span class="sig-name descname"><span class="pre">fit_least_square_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L940-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_least_square_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L940-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_least_square_distance_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the sum of squared distances error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -591,7 +591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error">
-<span class="sig-name descname"><span class="pre">fit_maximum_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L951-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_maximum_distance_error</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L951-L960"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.fit_maximum_distance_error" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the max distance error for a list of points with respect to this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -605,7 +605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_2points_and_origin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1002-L1013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_2points_and_origin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1002-L1013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_2points_and_origin" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from two points and the origin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -622,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1015-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1015-L1034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_3points" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from three points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -640,7 +640,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_coefficients</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1135-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_coefficients</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1135-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_coefficients" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from its coefficients.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -659,7 +659,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1036-L1058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'least_square_distance'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1036-L1058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points.</p>
 <p>If the number of points is larger than 3, will use a least square fitting or max distance fitting.</p>
 <dl class="field-list simple">
@@ -677,7 +677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_least_square_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1060-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_least_square_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1060-L1084"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_least_square_distance" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points using a least square fitting procedure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -691,7 +691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_maximum_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1105-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_npoints_maximum_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1105-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.from_npoints_maximum_distance" title="Link to this definition"></a></dt>
 <dd><p>Initialize plane from a list of points using a max distance fitting procedure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -705,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate">
-<span class="sig-name descname"><span class="pre">indices_separate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L752-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">indices_separate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L752-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.indices_separate" title="Link to this definition"></a></dt>
 <dd><p>Get three lists containing the indices of the points lying on one side of the plane, on the plane
 and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point
 is considered to lie on the plane or not (distance to the plane)</p>
@@ -726,7 +726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points">
-<span class="sig-name descname"><span class="pre">init_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">non_zeros</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeros</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L681-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">init_3points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">non_zeros</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeros</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L681-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.init_3points" title="Link to this definition"></a></dt>
 <dd><p>Initialize three random points on this plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -740,7 +740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list">
-<span class="sig-name descname"><span class="pre">is_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L740-L750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L740-L750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_list" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the plane is identical to one of the Planes in the plane_list list of Planes</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -757,7 +757,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane">
-<span class="sig-name descname"><span class="pre">is_in_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L715-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_in_plane</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_tolerance</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L715-L726"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_in_plane" title="Link to this definition"></a></dt>
 <dd><p>Determines if point pp is in the plane within the tolerance dist_tolerance</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -777,7 +777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as">
-<span class="sig-name descname"><span class="pre">is_same_plane_as</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L728-L738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_same_plane_as</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L728-L738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.is_same_plane_as" title="Link to this definition"></a></dt>
 <dd><p>Checks whether the plane is identical to another Plane “plane”</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -794,7 +794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors">
-<span class="sig-name descname"><span class="pre">orthonormal_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L867-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orthonormal_vectors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L867-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.orthonormal_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get a list of three orthogonal vectors, the two first being parallel to the plane and the
 third one is the normal vector of the plane</p>
 <dl class="field-list simple">
@@ -809,7 +809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">perpendicular_bisector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1086-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">perpendicular_bisector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L1086-L1103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.perpendicular_bisector" title="Link to this definition"></a></dt>
 <dd><p>Initialize a plane from the perpendicular bisector of two points.</p>
 <p>The perpendicular bisector of two points is the plane perpendicular to the vector joining these two points
 and passing through the middle of the segment joining the two points.</p>
@@ -828,7 +828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim">
-<span class="sig-name descname"><span class="pre">project_and_to2dim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L895-L922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project_and_to2dim</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L895-L922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim" title="Link to this definition"></a></dt>
 <dd><p>Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -842,7 +842,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices">
-<span class="sig-name descname"><span class="pre">project_and_to2dim_ordered_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L881-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project_and_to2dim_ordered_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane_center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L881-L893"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.project_and_to2dim_ordered_indices" title="Link to this definition"></a></dt>
 <dd><p>Projects each points in the point list pps on plane and returns the indices that would sort the
 list of projected points in anticlockwise order</p>
 <dl class="field-list simple">
@@ -857,7 +857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints">
-<span class="sig-name descname"><span class="pre">projectionpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L855-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projectionpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L855-L865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.Plane.projectionpoints" title="Link to this definition"></a></dt>
 <dd><p>Projects each points in the point list pps on plane and returns the list of projected points</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -873,7 +873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort">
-<span class="sig-name descname"><span class="pre">anticlockwise_sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L512-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anticlockwise_sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L512-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a list of 2D points in anticlockwise order</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -887,7 +887,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices">
-<span class="sig-name descname"><span class="pre">anticlockwise_sort_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L532-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">anticlockwise_sort_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L532-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.anticlockwise_sort_indices" title="Link to this definition"></a></dt>
 <dd><p>Get the indices that would sort a list of 2D points in anticlockwise order</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -901,7 +901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis">
-<span class="sig-name descname"><span class="pre">changebasis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">uu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vv</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L461-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">changebasis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">uu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vv</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pps</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L461-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.changebasis" title="Link to this definition"></a></dt>
 <dd><p>For a list of points given in standard coordinates (in terms of e1, e2 and e3), returns the same list
 expressed in the basis (uu, vv, nn), which is supposed to be orthonormal.</p>
 <dl class="field-list simple">
@@ -921,7 +921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear">
-<span class="sig-name descname"><span class="pre">collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L485-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L485-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.collinear" title="Link to this definition"></a></dt>
 <dd><p>Checks if the three points p1, p2 and p3 are collinear or not within a given tolerance. The collinearity is
 checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this
 triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The
@@ -949,7 +949,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions">
-<span class="sig-name descname"><span class="pre">diamond_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_x0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_y0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L176-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diamond_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_x0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_y0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L176-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.diamond_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two upper and lower functions based on points xx and yy
 as well as intercepts defined by y_x0 and x_y0. The resulting functions
 form kind of a distorted diamond-like structure aligned from
@@ -999,7 +999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison">
-<span class="sig-name descname"><span class="pre">function_comparison</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">f1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L64-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">function_comparison</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">f1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L64-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.function_comparison" title="Link to this definition"></a></dt>
 <dd><p>Method that compares two functions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1028,7 +1028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f">
-<span class="sig-name descname"><span class="pre">get_lower_and_upper_f</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L31-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lower_and_upper_f</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">surface_calculation_options</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L31-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.get_lower_and_upper_f" title="Link to this definition"></a></dt>
 <dd><p>Get the lower and upper functions defining a surface in the distance-angle space of neighbors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1042,7 +1042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond">
-<span class="sig-name descname"><span class="pre">is_anion_cation_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ii</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L601-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_anion_cation_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">valences</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ii</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L601-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.is_anion_cation_bond" title="Link to this definition"></a></dt>
 <dd><p>Checks if two given sites are an anion and a cation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1063,7 +1063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector">
-<span class="sig-name descname"><span class="pre">matrixTimesVector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">MM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L414-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matrixTimesVector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">MM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L414-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.matrixTimesVector" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1079,7 +1079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions">
-<span class="sig-name descname"><span class="pre">quarter_ellipsis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Callable</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L97-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quarter_ellipsis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Callable</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L97-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.quarter_ellipsis_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two quarter-ellipse functions based on points xx and yy. The ellipsis is supposed to
 be aligned with the axes. The two ellipsis pass through the two points xx and yy.</p>
 <dl class="field-list simple">
@@ -1097,7 +1097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection">
-<span class="sig-name descname"><span class="pre">rectangle_surface_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rectangle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_lower</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_upper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_lower</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_upper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L264-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rectangle_surface_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rectangle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_lower</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">f_upper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_lower</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bounds_upper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numpoints_check</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L264-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rectangle_surface_intersection" title="Link to this definition"></a></dt>
 <dd><p>Method to calculate the surface of the intersection of a rectangle (aligned with axes) and another surface
 defined by two functions f_lower and f_upper.</p>
 <dl class="field-list simple">
@@ -1120,7 +1120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords">
-<span class="sig-name descname"><span class="pre">rotateCoords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L429-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotateCoords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L429-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoords" title="Link to this definition"></a></dt>
 <dd><p>Rotate the list of points using rotation matrix R</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1137,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt">
-<span class="sig-name descname"><span class="pre">rotateCoordsOpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L447-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotateCoordsOpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">R</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L447-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.rotateCoordsOpt" title="Link to this definition"></a></dt>
 <dd><p>Rotate the list of points using rotation matrix R</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1154,7 +1154,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list">
-<span class="sig-name descname"><span class="pre">separation_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_indices_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L583-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">separation_in_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separation_indices_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L583-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.separation_in_list" title="Link to this definition"></a></dt>
 <dd><p>Checks if the separation indices of a plane are already in the list</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1174,7 +1174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L359-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L359-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the center.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1191,7 +1191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation">
-<span class="sig-name descname"><span class="pre">sort_separation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L547-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_separation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L547-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation" title="Link to this definition"></a></dt>
 <dd><p>Sort a separation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1205,7 +1205,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple">
-<span class="sig-name descname"><span class="pre">sort_separation_tuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L561-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_separation_tuple</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">separation</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L561-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.sort_separation_tuple" title="Link to this definition"></a></dt>
 <dd><p>Sort a separation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1219,7 +1219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions">
-<span class="sig-name descname"><span class="pre">spline_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lower_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">upper_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degree</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L144-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spline_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lower_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">upper_points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degree</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L144-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.spline_functions" title="Link to this definition"></a></dt>
 <dd><p>Method that creates two (upper and lower) spline functions based on points lower_points and upper_points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1237,7 +1237,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix">
-<span class="sig-name descname"><span class="pre">vectorsToMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vectorsToMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/coordination_geometry_utils.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.coordination_geometry_utils.vectorsToMatrix" title="Link to this definition"></a></dt>
 <dd><p>Performs the vector multiplication of the elements of two vectors, constructing the 3x3 matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1261,77 +1261,77 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the definition of some objects used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L46-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdditionalConditions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L46-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Additional conditions that can be used to filter coordination environments.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL">
-<span class="sig-name descname"><span class="pre">ALL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">2,</span> <span class="pre">3,</span> <span class="pre">4)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">2,</span> <span class="pre">3,</span> <span class="pre">4)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ALL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION">
-<span class="sig-name descname"><span class="pre">CONDITION_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{0:</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition',</span> <span class="pre">1:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds',</span> <span class="pre">2:</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">3:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">4:</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONDITION_DESCRIPTION</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{0:</span> <span class="pre">'No</span> <span class="pre">additional</span> <span class="pre">condition',</span> <span class="pre">1:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds',</span> <span class="pre">2:</span> <span class="pre">'No</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">3:</span> <span class="pre">'Only</span> <span class="pre">anion-cation</span> <span class="pre">bonds</span> <span class="pre">and</span> <span class="pre">no</span> <span class="pre">element-element</span> <span class="pre">bonds</span> <span class="pre">(same</span> <span class="pre">elements)',</span> <span class="pre">4:</span> <span class="pre">'Only</span> <span class="pre">element-oxygen</span> <span class="pre">bonds'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.CONDITION_DESCRIPTION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE">
-<span class="sig-name descname"><span class="pre">NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NONE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NONE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC">
-<span class="sig-name descname"><span class="pre">NO_AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NO_AC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_AC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION">
-<span class="sig-name descname"><span class="pre">NO_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NO_ADDITIONAL_CONDITION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ADDITIONAL_CONDITION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB">
-<span class="sig-name descname"><span class="pre">NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_E2SEB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS">
-<span class="sig-name descname"><span class="pre">NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB">
-<span class="sig-name descname"><span class="pre">ONLY_ACB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ACB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB">
-<span class="sig-name descname"><span class="pre">ONLY_ACB_AND_NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ACB_AND_NO_E2SEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ACB_AND_NO_E2SEB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS">
-<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS">
-<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ANION_CATION_BONDS_AND_NO_ELEMENT_TO_SAME_ELEMENT_BONDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB">
-<span class="sig-name descname"><span class="pre">ONLY_E2OB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_E2OB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_E2OB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS">
-<span class="sig-name descname"><span class="pre">ONLY_ELEMENT_TO_OXYGEN_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ONLY_ELEMENT_TO_OXYGEN_BONDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/defs_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.ONLY_ELEMENT_TO_OXYGEN_BONDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition">
-<span class="sig-name descname"><span class="pre">check_condition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L73-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_condition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/defs_utils.py#L73-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.defs_utils.AdditionalConditions.check_condition" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1351,7 +1351,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some utility functions and classes that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L31-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L31-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Abstract class for all ratio functions.</p>
 <p>Constructor for AbstractRatioFunction.</p>
@@ -1365,12 +1365,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate">
-<span class="sig-name descname"><span class="pre">evaluate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L95-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">evaluate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L95-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.evaluate" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the ratio function for the given value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1384,7 +1384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L106-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L106-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct ratio function from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1395,7 +1395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters">
-<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L49-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">options_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L49-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction.setup_parameters" title="Link to this definition"></a></dt>
 <dd><p>Set up the parameters for this ratio function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1408,7 +1408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L222-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMFiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L222-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
 <p>Uses “finite” ratio functions.</p>
@@ -1426,12 +1426,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_decreasing_exp':</span> <span class="pre">['max_csm',</span> <span class="pre">'alpha'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_decreasing_exp':</span> <span class="pre">['max_csm',</span> <span class="pre">'alpha'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower_csm',</span> <span class="pre">'upper_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions">
-<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1445,7 +1445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator">
-<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L302-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L302-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
 <dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1459,7 +1459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1475,7 +1475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios">
-<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L286-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1489,7 +1489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L252-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L252-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
 <dl class="field-list simple">
@@ -1504,7 +1504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L269-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L269-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMFiniteRatioFunction.smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
 <p>The CSM values (i.e. “x”), are scaled between the “lower_csm” and “upper_csm” parameters.</p>
 <dl class="field-list simple">
@@ -1521,7 +1521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMInfiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L323-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CSMInfiniteRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L323-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to the continuous symmetry measure (CSM).</p>
 <p>Uses “infinite” ratio functions.</p>
@@ -1539,12 +1539,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_inverse_decreasing':</span> <span class="pre">['max_csm'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'power2_inverse_decreasing':</span> <span class="pre">['max_csm'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max_csm']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions">
-<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fractions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.fractions" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1558,7 +1558,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator">
-<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L391-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mean_estimator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L391-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.mean_estimator" title="Link to this definition"></a></dt>
 <dd><p>Get the weighted CSM using this CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1572,7 +1572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L338-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1588,7 +1588,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L352-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L352-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
 <p>The CSM values (i.e. “x”), are scaled to the “max_csm” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1604,7 +1604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios">
-<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ratios</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L366-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.CSMInfiniteRatioFunction.ratios" title="Link to this definition"></a></dt>
 <dd><p>Get the fractions from the CSM ratio function applied to the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1620,7 +1620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L412-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaCSMRatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L412-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions applied to differences of
 continuous symmetry measures (DeltaCSM).</p>
@@ -1639,12 +1639,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'smootherstep':</span> <span class="pre">['delta_csm_min',</span> <span class="pre">'delta_csm_max']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'smootherstep':</span> <span class="pre">['delta_csm_min',</span> <span class="pre">'delta_csm_max']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L426-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L426-L437"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.DeltaCSMRatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The DeltaCSM values (i.e. “x”), are scaled between the “delta_csm_min” and “delta_csm_max” parameters.</p>
 <dl class="field-list simple">
@@ -1661,7 +1661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L116-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RatioFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">function</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L116-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction" title="pymatgen.analysis.chemenv.utils.func_utils.AbstractRatioFunction"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractRatioFunction</span></code></a></p>
 <p>Concrete implementation of a series of ratio functions.</p>
 <p>Constructor for AbstractRatioFunction.</p>
@@ -1675,12 +1675,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS">
-<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'inverse_smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'inverse_smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'power2_decreasing_exp':</span> <span class="pre">['max',</span> <span class="pre">'alpha'],</span> <span class="pre">'power2_inverse_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALLOWED_FUNCTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'inverse_smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'inverse_smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'power2_decreasing_exp':</span> <span class="pre">['max',</span> <span class="pre">'alpha'],</span> <span class="pre">'power2_inverse_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'power2_inverse_power2_decreasing':</span> <span class="pre">['max'],</span> <span class="pre">'smootherstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper'],</span> <span class="pre">'smoothstep':</span> <span class="pre">['lower',</span> <span class="pre">'upper']}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/utils/func_utils.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.ALLOWED_FUNCTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep">
-<span class="sig-name descname"><span class="pre">inverse_smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L169-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inverse_smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L169-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the “inverse” smootherstep ratio function: f(x)=1-(6*x^5-15*x^4+10*x^3).</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1695,7 +1695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep">
-<span class="sig-name descname"><span class="pre">inverse_smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L182-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inverse_smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L182-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.inverse_smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the “inverse” smoothstep ratio function: f(x)=1-(3*x^2-2*x^3).</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1710,7 +1710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L129-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L129-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=exp(-a*x)*(x-1)^2.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter. The “a” constant
 correspond to the “alpha” parameter.</p>
@@ -1726,7 +1726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L195-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L195-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
 <dl class="field-list simple">
@@ -1741,7 +1741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L208-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L208-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the ratio function f(x)=(x-1)^2 / x^2.</p>
 <p>The values (i.e. “x”), are scaled to the “max” parameter.</p>
 <dl class="field-list simple">
@@ -1756,7 +1756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L143-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L143-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smootherstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smootherstep ratio function: f(x)=6*x^5-15*x^4+10*x^3.</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1771,7 +1771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L156-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vals</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/func_utils.py#L156-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.func_utils.RatioFunction.smoothstep" title="Link to this definition"></a></dt>
 <dd><p>Get the evaluation of the smoothstep ratio function: f(x)=3*x^2-2*x^3.</p>
 <p>The values (i.e. “x”), are scaled between the “lower” and “upper” parameters.</p>
 <dl class="field-list simple">
@@ -1792,7 +1792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some graph utils that are used in the chemenv package.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L310-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L310-L462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe a cycle in a multigraph.</p>
 <p>nodes are the nodes of the cycle and edge_indices are the indices of the edges in the cycle.
@@ -1816,7 +1816,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order">
-<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L385-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L385-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.order" title="Link to this definition"></a></dt>
 <dd><p>Orders the SimpleGraphCycle.</p>
 <p>The ordering is performed such that the first node is the “lowest” one
 and the second node is the lowest one of the two neighbor nodes of the
@@ -1831,7 +1831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L376-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L376-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.MultiGraphCycle.validate" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
@@ -1843,7 +1843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L131-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleGraphCycle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nodes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordered</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L131-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Describe a cycle in a simple graph (graph without multiple edges).</p>
 <p>Note that the convention used here is the networkx convention for which simple graphs allow
@@ -1863,13 +1863,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L292-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L292-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1883,7 +1883,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_are_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L258-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_are_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L258-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Construct SimpleGraphCycle from a list edges.</p>
 <p>By default, the edges list is supposed to be ordered as it will be
 much faster to construct the cycle. If edges_are_ordered is set to
@@ -1893,7 +1893,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order">
-<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L197-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">raise_on_fail</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L197-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.order" title="Link to this definition"></a></dt>
 <dd><p>Orders the SimpleGraphCycle.</p>
 <p>The ordering is performed such that the first node is the “lowest” one and the
 second node is the lowest one of the two neighbor nodes of the first node. If
@@ -1907,7 +1907,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_strict_ordering</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L188-L195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.SimpleGraphCycle.validate" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>check_strict_ordering</strong></p>
@@ -1919,7 +1919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles">
-<span class="sig-name descname"><span class="pre">get_all_elementary_cycles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L465-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_elementary_cycles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L465-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_elementary_cycles" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>graph</strong></p>
@@ -1929,7 +1929,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges">
-<span class="sig-name descname"><span class="pre">get_all_simple_paths_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L34-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_simple_paths_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L34-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_all_simple_paths_edges" title="Link to this definition"></a></dt>
 <dd><p>Get all the simple path and edges.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1946,7 +1946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.graph_utils.get_delta">
-<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">node1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L19-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">node1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/graph_utils.py#L19-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.graph_utils.get_delta" title="Link to this definition"></a></dt>
 <dd><p>Get the delta.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1965,7 +1965,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some math utils that are used in the chemenv package.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.cosinus_step">
-<span class="sig-name descname"><span class="pre">cosinus_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L207-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cosinus_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L207-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.cosinus_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1979,7 +1979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.divisors">
-<span class="sig-name descname"><span class="pre">divisors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L84-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">divisors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L84-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.divisors" title="Link to this definition"></a></dt>
 <dd><p>From a given natural integer, returns the list of divisors in ascending order</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1993,7 +1993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc">
-<span class="sig-name descname"><span class="pre">get_center_of_arc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L103-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_center_of_arc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L103-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_center_of_arc" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2007,7 +2007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors">
-<span class="sig-name descname"><span class="pre">get_linearly_independent_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L122-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_linearly_independent_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L122-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.get_linearly_independent_vectors" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>vectors</strong> (<em>list</em><em>[</em><em>ArrayLike</em><em>]</em>) – List of vectors</p>
@@ -2017,7 +2017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step">
-<span class="sig-name descname"><span class="pre">normal_cdf_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mean</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L158-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normal_cdf_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mean</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L158-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.normal_cdf_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2031,7 +2031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp">
-<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L290-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_decreasing_exp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L290-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_decreasing_exp" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2045,7 +2045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L324-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L324-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2059,7 +2059,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L339-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_power2_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L339-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_power2_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2073,7 +2073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing">
-<span class="sig-name descname"><span class="pre">power2_inverse_powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">powern</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_inverse_powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">powern</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L357-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_inverse_powern_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2088,7 +2088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing">
-<span class="sig-name descname"><span class="pre">power2_tangent_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L309-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power2_tangent_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefactor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L309-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power2_tangent_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2102,7 +2102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.power3_step">
-<span class="sig-name descname"><span class="pre">power3_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">power3_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L223-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.power3_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2116,7 +2116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing">
-<span class="sig-name descname"><span class="pre">powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L276-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">powern_decreasing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L276-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_decreasing" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2130,7 +2130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step">
-<span class="sig-name descname"><span class="pre">powern_parts_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L233-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">powern_parts_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L233-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.powern_parts_step" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2145,7 +2145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.prime_factors">
-<span class="sig-name descname"><span class="pre">prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.prime_factors" title="Link to this definition"></a></dt>
 <dd><p>Lists prime factors of a given natural integer, from greatest to smallest</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2159,7 +2159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp">
-<span class="sig-name descname"><span class="pre">scale_and_clamp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L145-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_and_clamp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clamp1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L145-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.scale_and_clamp" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2175,7 +2175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smootherstep">
-<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L191-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smootherstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L191-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smootherstep" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2189,7 +2189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.math_utils.smoothstep">
-<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L175-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothstep</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/math_utils.py#L175-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.math_utils.smoothstep" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2207,7 +2207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some script utils that are used in the chemenv package.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments">
-<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L194-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L197-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
 <dd><p>Compute the environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2218,7 +2218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg">
-<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L50-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L53-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
 <dd><p>Draw cg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2242,7 +2242,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.visualize">
-<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L157-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L160-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
 <dd><p>Visualizing a coordination geometry
 :param cg:
 :param zoom:
diff --git a/docs/pymatgen.analysis.diffraction.html b/docs/pymatgen.analysis.diffraction.html
index e0f70e14ec6..e7b37750d3b 100644
--- a/docs/pymatgen.analysis.diffraction.html
+++ b/docs/pymatgen.analysis.diffraction.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.diffraction package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.diffraction package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -147,22 +147,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements core classes for calculation of diffraction patterns.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDiffractionPatternCalculator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L42-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDiffractionPatternCalculator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L42-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class for computing the diffraction pattern of a crystal.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL">
-<span class="sig-name descname"><span class="pre">SCALED_INTENSITY_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SCALED_INTENSITY_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.SCALED_INTENSITY_TOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL">
-<span class="sig-name descname"><span class="pre">TWO_THETA_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TWO_THETA_TOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.TWO_THETA_TOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -185,7 +185,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_peaks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'compact'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L75-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_peaks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'compact'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L75-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get the diffraction plot as a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -215,7 +215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures">
-<span class="sig-name descname"><span class="pre">plot_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L171-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L171-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.plot_structures" title="Link to this definition"></a></dt>
 <dd><p>Plot diffraction patterns for multiple structures on the same figure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -274,7 +274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot">
-<span class="sig-name descname"><span class="pre">show_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L155-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L155-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator.show_plot" title="Link to this definition"></a></dt>
 <dd><p>Show the diffraction plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -297,7 +297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiffractionPattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L19-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiffractionPattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">d_hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L19-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>A representation of a diffraction pattern.</p>
 <dl class="field-list simple">
@@ -316,19 +316,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'$2\\Theta$'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'$2\\Theta$'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/diffraction/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.DiffractionPattern.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.core.get_unique_families">
-<span class="sig-name descname"><span class="pre">get_unique_families</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/core.py#L200-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.get_unique_families" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unique_families</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkls</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/core.py#L200-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.core.get_unique_families" title="Link to this definition"></a></dt>
 <dd><p>Get unique families of Miller indices. Families must be permutations
 of each other.</p>
 <dl class="field-list simple">
@@ -350,7 +350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements a neutron diffraction (ND) pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.54184</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/neutron.py#L34-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.54184</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/neutron.py#L34-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Computes the powder neutron diffraction pattern of a crystal structure.
 This code is a slight modification of XRDCalculator in
@@ -380,7 +380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/neutron.py#L66-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/neutron.py#L66-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.neutron.NDCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the powder neutron diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -412,7 +412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>TEM pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TEMCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">camera_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">160</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L38-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TEMCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">camera_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">160</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L38-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Compute the TEM pattern of a crystal structure for multiple Laue zones.
 Code partially inspired from XRD calculation implementation. X-ray factor to electron factor</p>
@@ -445,7 +445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles">
-<span class="sig-name descname"><span class="pre">bragg_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">interplanar_spacings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bragg_angles</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">interplanar_spacings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.bragg_angles" title="Link to this definition"></a></dt>
 <dd><p>Get the Bragg angles for every hkl point passed in (where n = 1).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity">
-<span class="sig-name descname"><span class="pre">cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L258-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L258-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_intensity" title="Link to this definition"></a></dt>
 <dd><p>Calculates cell intensity for each hkl plane. For simplicity’s sake, take I = <a href="#id1"><span class="problematic" id="id2">|</span></a>F|**2.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -479,7 +479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors">
-<span class="sig-name descname"><span class="pre">cell_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L231-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cell_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L231-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.cell_scattering_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates the scattering factor for the whole cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -496,7 +496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors">
-<span class="sig-name descname"><span class="pre">electron_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L204-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electron_scattering_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L204-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.electron_scattering_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates atomic scattering factors for electrons using the Mott-Bethe formula (1st order Born approximation).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -513,7 +513,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">generate_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_left</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_right</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">generate_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_left</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_right</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.generate_points" title="Link to this definition"></a></dt>
 <dd><p>Generate a bunch of 3D points that span a cube.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -533,7 +533,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point">
-<span class="sig-name descname"><span class="pre">get_first_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L355-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_first_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L355-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_first_point" title="Link to this definition"></a></dt>
 <dd><p>Get the first point to be plotted in the 2D DP, corresponding to maximum d/minimum R.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -550,7 +550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_interplanar_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L375-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_interplanar_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L375-L426"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_angle" title="Link to this definition"></a></dt>
 <dd><p>Get the interplanar angle (in degrees) between the normal of two crystal planes.
 Formulas from International Tables for Crystallography Volume C pp. 2-9.</p>
 <dl class="field-list simple">
@@ -569,7 +569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings">
-<span class="sig-name descname"><span class="pre">get_interplanar_spacings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L126-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interplanar_spacings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L126-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_interplanar_spacings" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -592,7 +592,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L274-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L274-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Get all relevant TEM DP info in a pandas dataframe.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -610,7 +610,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d">
-<span class="sig-name descname"><span class="pre">get_plot_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L540-L615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L540-L615"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the 2D diffraction pattern of the input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -624,7 +624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise">
-<span class="sig-name descname"><span class="pre">get_plot_2d_concise</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L617-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_2d_concise</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L617-L683"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_2d_concise" title="Link to this definition"></a></dt>
 <dd><p>Generate the concise 2D diffraction pattern of the input structure of a smaller size and without layout.
 Does not display.</p>
 <dl class="field-list simple">
@@ -639,7 +639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_plot_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L428-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_plot_coeffs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p3</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L428-L450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_plot_coeffs" title="Link to this definition"></a></dt>
 <dd><p>Calculates coefficients of the vector addition required to generate positions for each DP point
 by the Moore-Penrose inverse method.</p>
 <dl class="field-list simple">
@@ -658,7 +658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions">
-<span class="sig-name descname"><span class="pre">get_positions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L452-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_positions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L452-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_positions" title="Link to this definition"></a></dt>
 <dd><p>Calculates all the positions of each hkl point in the 2D diffraction pattern by vector addition.
 Distance in centimeters.</p>
 <dl class="field-list simple">
@@ -676,7 +676,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2">
-<span class="sig-name descname"><span class="pre">get_s2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_s2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.get_s2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the s squared parameter (= square of sin theta over lambda) for each hkl plane.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -694,7 +694,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel">
-<span class="sig-name descname"><span class="pre">is_parallel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L335-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_parallel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L335-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.is_parallel" title="Link to this definition"></a></dt>
 <dd><p>Checks if two hkl planes are parallel in reciprocal space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -712,7 +712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity">
-<span class="sig-name descname"><span class="pre">normalized_cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_cell_intensity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.normalized_cell_intensity" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the cell_intensity dict to 1, for use in plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -729,7 +729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots">
-<span class="sig-name descname"><span class="pre">tem_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L509-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tem_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">points</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L509-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.tem_dots" title="Link to this definition"></a></dt>
 <dd><p>Generate all TEM_dot as named tuples that will appear on the 2D diffraction pattern.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -746,7 +746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel">
-<span class="sig-name descname"><span class="pre">wavelength_rel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L80-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wavelength_rel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L80-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.wavelength_rel" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Calculates the wavelength of the electron beam with relativistic kinematic effects taken</dt><dd><p>into account.</p>
 </dd>
@@ -763,7 +763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors">
-<span class="sig-name descname"><span class="pre">x_ray_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L174-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x_ray_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bragg_angles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L174-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.x_ray_factors" title="Link to this definition"></a></dt>
 <dd><p>Calculates x-ray factors, which are required to calculate atomic scattering factors. Method partially inspired
 by the equivalent process in the xrd module.</p>
 <dl class="field-list simple">
@@ -781,7 +781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter">
-<span class="sig-name descname"><span class="pre">zone_axis_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">laue_zone</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/tem.py#L108-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zone_axis_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">laue_zone</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/tem.py#L108-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.tem.TEMCalculator.zone_axis_filter" title="Link to this definition"></a></dt>
 <dd><p>Filter out all points that exist within the specified Laue zone according to the zone axis rule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -804,7 +804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements an XRD pattern calculator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XRDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CuKa'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/xrd.py#L54-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XRDCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wavelength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CuKa'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debye_waller_factors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/xrd.py#L54-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator" title="pymatgen.analysis.diffraction.core.AbstractDiffractionPatternCalculator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDiffractionPatternCalculator</span></code></a></p>
 <p>Computes the XRD pattern of a crystal structure.</p>
 <p>This code is implemented by Shyue Ping Ong as part of UCSD’s NANO106 -
@@ -868,12 +868,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION">
-<span class="sig-name descname"><span class="pre">AVAILABLE_RADIATION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('CuKa',</span> <span class="pre">'CuKa2',</span> <span class="pre">'CuKa1',</span> <span class="pre">'CuKb1',</span> <span class="pre">'MoKa',</span> <span class="pre">'MoKa2',</span> <span class="pre">'MoKa1',</span> <span class="pre">'MoKb1',</span> <span class="pre">'CrKa',</span> <span class="pre">'CrKa2',</span> <span class="pre">'CrKa1',</span> <span class="pre">'CrKb1',</span> <span class="pre">'FeKa',</span> <span class="pre">'FeKa2',</span> <span class="pre">'FeKa1',</span> <span class="pre">'FeKb1',</span> <span class="pre">'CoKa',</span> <span class="pre">'CoKa2',</span> <span class="pre">'CoKa1',</span> <span class="pre">'CoKb1',</span> <span class="pre">'AgKa',</span> <span class="pre">'AgKa2',</span> <span class="pre">'AgKa1',</span> <span class="pre">'AgKb1')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/diffraction/xrd.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AVAILABLE_RADIATION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('CuKa',</span> <span class="pre">'CuKa2',</span> <span class="pre">'CuKa1',</span> <span class="pre">'CuKb1',</span> <span class="pre">'MoKa',</span> <span class="pre">'MoKa2',</span> <span class="pre">'MoKa1',</span> <span class="pre">'MoKb1',</span> <span class="pre">'CrKa',</span> <span class="pre">'CrKa2',</span> <span class="pre">'CrKa1',</span> <span class="pre">'CrKb1',</span> <span class="pre">'FeKa',</span> <span class="pre">'FeKa2',</span> <span class="pre">'FeKa1',</span> <span class="pre">'FeKb1',</span> <span class="pre">'CoKa',</span> <span class="pre">'CoKa2',</span> <span class="pre">'CoKa1',</span> <span class="pre">'CoKb1',</span> <span class="pre">'AgKa',</span> <span class="pre">'AgKa2',</span> <span class="pre">'AgKa1',</span> <span class="pre">'AgKb1')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/diffraction/xrd.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.AVAILABLE_RADIATION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern">
-<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/diffraction/xrd.py#L127-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_theta_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">90)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/diffraction/xrd.py#L127-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.diffraction.xrd.XRDCalculator.get_pattern" title="Link to this definition"></a></dt>
 <dd><p>Calculates the diffraction pattern for a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.elasticity.html b/docs/pymatgen.analysis.elasticity.html
index d979aad5c97..947a46c4288 100644
--- a/docs/pymatgen.analysis.elasticity.html
+++ b/docs/pymatgen.analysis.elasticity.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.elasticity package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.elasticity package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -195,7 +195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 stress-strain data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ComplianceTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComplianceTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_array</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L517-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ComplianceTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComplianceTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_array</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L517-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ComplianceTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>This class represents the compliance tensor, and exists
 primarily to keep the voigt-conversion scheme consistent
@@ -209,7 +209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L129-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L129-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">NthOrderElasticTensor</span></code></a></p>
 <p>This class extends Tensor to describe the 3x3x3x3 second-order elastic tensor,
 C_{ijkl}, with various methods for estimating other properties derived from the second
@@ -230,40 +230,40 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond">
-<span class="sig-name descname"><span class="pre">agne_diffusive_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">agne_diffusive_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.agne_diffusive_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond">
-<span class="sig-name descname"><span class="pre">cahill_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cahill_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.cahill_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond">
-<span class="sig-name descname"><span class="pre">clarke_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clarke_thermalcond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.clarke_thermalcond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">compliance_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">compliance_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.compliance_tensor" title="Link to this definition"></a></dt>
 <dd><p>The Voigt notation compliance tensor, which is the matrix
 inverse of the Voigt notation elastic tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature">
-<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.debye_temperature" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod">
-<span class="sig-name descname"><span class="pre">directional_elastic_mod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L222-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directional_elastic_mod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L222-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_elastic_mod" title="Link to this definition"></a></dt>
 <dd><p>Calculate directional elastic modulus for a specific vector.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio">
-<span class="sig-name descname"><span class="pre">directional_poisson_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L205-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directional_poisson_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L205-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.directional_poisson_ratio" title="Link to this definition"></a></dt>
 <dd><p>Calculates the poisson ratio for a specific direction
 relative to a second, orthogonal direction.</p>
 <dl class="field-list simple">
@@ -279,7 +279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_independent_strains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L484-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_independent_strains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L484-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_independent_strains" title="Link to this definition"></a></dt>
 <dd><p>Constructs the elastic tensor least-squares fit of independent strains</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -299,7 +299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pseudoinverse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L460-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pseudoinverse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L460-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.from_pseudoinverse" title="Link to this definition"></a></dt>
 <dd><p>Class method to fit an elastic tensor from stress/strain
 data. Method uses Moore-Penrose pseudo-inverse to invert
 the s = C*e equation with elastic tensor, stress, and
@@ -316,25 +316,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_reuss" title="Link to this definition"></a></dt>
 <dd><p>The G_r shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_voigt" title="Link to this definition"></a></dt>
 <dd><p>The G_v shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">g_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.g_vrh" title="Link to this definition"></a></dt>
 <dd><p>The G_vrh (Voigt-Reuss-Hill) average shear modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict">
-<span class="sig-name descname"><span class="pre">get_structure_property_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_base_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L426-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_property_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_base_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L426-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.get_structure_property_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of properties derived from the elastic tensor
 and an associated structure.</p>
 <dl class="field-list simple">
@@ -353,74 +353,74 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel">
-<span class="sig-name descname"><span class="pre">green_kristoffel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L406-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">green_kristoffel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L406-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.green_kristoffel" title="Link to this definition"></a></dt>
 <dd><p>Get the Green-Kristoffel tensor for a second-order tensor.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">homogeneous_poisson</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">homogeneous_poisson</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.homogeneous_poisson" title="Link to this definition"></a></dt>
 <dd><p>The homogeneous poisson ratio.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_reuss</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_reuss" title="Link to this definition"></a></dt>
 <dd><p>The K_r bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_voigt" title="Link to this definition"></a></dt>
 <dd><p>The K_v bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_vrh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.k_vrh" title="Link to this definition"></a></dt>
 <dd><p>The K_vrh (Voigt-Reuss-Hill) average bulk modulus (in eV/A^3).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v">
-<span class="sig-name descname"><span class="pre">long_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.long_v" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">property_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">property_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.property_dict" title="Link to this definition"></a></dt>
 <dd><p>A dictionary of properties derived from the elastic tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac">
-<span class="sig-name descname"><span class="pre">snyder_ac</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_ac</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_ac" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt">
-<span class="sig-name descname"><span class="pre">snyder_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_opt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total">
-<span class="sig-name descname"><span class="pre">snyder_total</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">snyder_total</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.snyder_total" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v">
-<span class="sig-name descname"><span class="pre">trans_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trans_v</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L121-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.trans_v" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">universal_anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">universal_anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.universal_anisotropy" title="Link to this definition"></a></dt>
 <dd><p>The universal anisotropy value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y_mod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y_mod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensor.y_mod" title="Link to this definition"></a></dt>
 <dd><p>Calculates Young’s modulus (in SI units) using the
 Voigt-Reuss-Hill averages of bulk and shear moduli.</p>
 </dd></dl>
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensorExpansion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L536-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElasticTensorExpansion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L536-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.TensorCollection" title="pymatgen.core.tensors.TensorCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">TensorCollection</span></code></a></p>
 <p>This class is a sequence of elastic tensors corresponding
 to an elastic tensor expansion, which can be used to
@@ -445,34 +445,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress">
-<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L572-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L572-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.calculate_stress" title="Link to this definition"></a></dt>
 <dd><p>Calculate’s a given elastic tensor’s contribution to the
 stress using Einstein summation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density">
-<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L579-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L579-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.energy_density" title="Link to this definition"></a></dt>
 <dd><p>Calculate the elastic energy density due to a strain in eV/A^3 or GPa.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L556-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L556-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.from_diff_fit" title="Link to this definition"></a></dt>
 <dd><p>Generate an elastic tensor expansion via the fitting function
 defined below in diff_fit.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion">
-<span class="sig-name descname"><span class="pre">get_compliance_expansion</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L723-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_compliance_expansion</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L723-L744"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_compliance_expansion" title="Link to this definition"></a></dt>
 <dd><p>Get a compliance tensor expansion from the elastic
 tensor expansion.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs">
-<span class="sig-name descname"><span class="pre">get_effective_ecs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L756-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_effective_ecs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L756-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_effective_ecs" title="Link to this definition"></a></dt>
 <dd><p>Get the effective elastic constants
 from the elastic tensor expansion.</p>
 <dl class="field-list simple">
@@ -488,7 +488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt">
-<span class="sig-name descname"><span class="pre">get_ggt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L583-L594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ggt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L583-L594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_ggt" title="Link to this definition"></a></dt>
 <dd><p>Get the Generalized Gruneisen tensor for a given
 third-order elastic tensor expansion.</p>
 <dl class="field-list simple">
@@ -503,7 +503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter">
-<span class="sig-name descname"><span class="pre">get_gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L634-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L634-L647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_gruneisen_parameter" title="Link to this definition"></a></dt>
 <dd><p>Get the single average gruneisen parameter from the TGT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -523,7 +523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity">
-<span class="sig-name descname"><span class="pre">get_heat_capacity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L649-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heat_capacity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L649-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_heat_capacity" title="Link to this definition"></a></dt>
 <dd><p>Get the directional heat capacity for a higher order tensor
 expansion as a function of direction and polarization.</p>
 <dl class="field-list simple">
@@ -544,7 +544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria">
-<span class="sig-name descname"><span class="pre">get_stability_criteria</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L800-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stability_criteria</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L800-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_stability_criteria" title="Link to this definition"></a></dt>
 <dd><p>Get the stability criteria from the symmetric
 Wallace tensor from an input vector and stress
 value.</p>
@@ -562,14 +562,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress">
-<span class="sig-name descname"><span class="pre">get_strain_from_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L746-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_strain_from_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L746-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_strain_from_stress" title="Link to this definition"></a></dt>
 <dd><p>Get the strain from a stress state according to the compliance
 expansion corresponding to the tensor expansion.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor">
-<span class="sig-name descname"><span class="pre">get_symmetric_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L789-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L789-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_symmetric_wallace_tensor" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetrized wallace tensor for determining
 yield strength criteria.</p>
 <dl class="field-list simple">
@@ -582,7 +582,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt">
-<span class="sig-name descname"><span class="pre">get_tgt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L596-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tgt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L596-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_tgt" title="Link to this definition"></a></dt>
 <dd><p>Get the thermodynamic Gruneisen tensor (TGT) by via an
 integration of the GGT weighted by the directional heat
 capacity.</p>
@@ -609,7 +609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor">
-<span class="sig-name descname"><span class="pre">get_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L770-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wallace_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tau</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L770-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_wallace_tensor" title="Link to this definition"></a></dt>
 <dd><p>Get the Wallace Tensor for determining yield strength
 criteria.</p>
 <dl class="field-list simple">
@@ -622,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress">
-<span class="sig-name descname"><span class="pre">get_yield_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L816-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_yield_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L816-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.get_yield_stress" title="Link to this definition"></a></dt>
 <dd><p>Get the yield stress for a given direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -634,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega">
-<span class="sig-name descname"><span class="pre">omega</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L672-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">omega</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L672-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.omega" title="Link to this definition"></a></dt>
 <dd><p>Find directional frequency contribution to the heat
 capacity from direction and polarization.</p>
 <dl class="field-list simple">
@@ -652,14 +652,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.order" title="Link to this definition"></a></dt>
 <dd><p>Order of the elastic tensor expansion, i. e. the order of the
 highest included set of elastic constants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff">
-<span class="sig-name descname"><span class="pre">thermal_expansion_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dulong</span> <span class="pre">-</span> <span class="pre">petit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'debye'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L690-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_expansion_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'dulong</span> <span class="pre">-</span> <span class="pre">petit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'debye'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L690-L721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.ElasticTensorExpansion.thermal_expansion_coeff" title="Link to this definition"></a></dt>
 <dd><p>Get thermal expansion coefficient from third-order constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -680,7 +680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NthOrderElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L46-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NthOrderElasticTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L46-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>An object representing an nth-order tensor expansion
 of the stress-strain constitutive equations.</p>
@@ -695,12 +695,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3">
-<span class="sig-name descname"><span class="pre">GPa_to_eV_A3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.006241509074460764</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GPa_to_eV_A3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.006241509074460764</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.GPa_to_eV_A3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress">
-<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L74-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L74-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.calculate_stress" title="Link to this definition"></a></dt>
 <dd><p>Calculate’s a given elastic tensor’s contribution to the
 stress using Einstein summation.</p>
 <dl class="field-list simple">
@@ -712,13 +712,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density">
-<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L89-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convert_GPa_to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L89-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.energy_density" title="Link to this definition"></a></dt>
 <dd><p>Calculate the elastic energy density due to a strain.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L96-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L96-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.from_diff_fit" title="Link to this definition"></a></dt>
 <dd><p>Takes a list of strains and stresses, and returns a list of coefficients for a
 polynomial fit of the given order.</p>
 <dl class="field-list simple">
@@ -742,20 +742,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.order" title="Link to this definition"></a></dt>
 <dd><p>Order of the elastic tensor.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/elastic.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.NthOrderElasticTensor.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.diff_fit">
-<span class="sig-name descname"><span class="pre">diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L830-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.diff_fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff_fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L830-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.diff_fit" title="Link to this definition"></a></dt>
 <dd><p>nth order elastic constant fitting function based on
 central-difference derivatives with respect to distinct
 strain states. The algorithm is summarized as follows:</p>
@@ -802,7 +802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.find_eq_stress">
-<span class="sig-name descname"><span class="pre">find_eq_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L890-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.find_eq_stress" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_eq_stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L890-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.find_eq_stress" title="Link to this definition"></a></dt>
 <dd><p>Find stress corresponding to zero strain state in stress-strain list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -817,7 +817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.generate_pseudo">
-<span class="sig-name descname"><span class="pre">generate_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_states</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L972-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.generate_pseudo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_states</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L972-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.generate_pseudo" title="Link to this definition"></a></dt>
 <dd><p>Generate the pseudo-inverse for a given set of strains.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -844,7 +844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_diff_coeff">
-<span class="sig-name descname"><span class="pre">get_diff_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hvec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L1054-L1069"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_diff_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_diff_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hvec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L1054-L1069"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_diff_coeff" title="Link to this definition"></a></dt>
 <dd><p>Helper function to find difference coefficients of an
 derivative on an arbitrary mesh.</p>
 <dl class="field-list simple">
@@ -859,7 +859,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_strain_state_dict">
-<span class="sig-name descname"><span class="pre">get_strain_state_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_eq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L917-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_strain_state_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_strain_state_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strains</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stresses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eq_stress</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_eq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L917-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_strain_state_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dictionary of voigt notation stress-strain sets
 keyed by “strain state”, i. e. a tuple corresponding to
 the non-zero entries in ratios to the lowest nonzero value,
@@ -889,7 +889,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.get_symbol_list">
-<span class="sig-name descname"><span class="pre">get_symbol_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L1010-L1031"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_symbol_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L1010-L1031"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.get_symbol_list" title="Link to this definition"></a></dt>
 <dd><p>Get a symbolic representation of the Voigt-notation
 tensor that places identical symbols for entries related
 by index transposition, i. e. C_1121 = C_1211 etc.</p>
@@ -916,14 +916,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.raise_if_unphysical">
-<span class="sig-name descname"><span class="pre">raise_if_unphysical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L115-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.raise_if_unphysical" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">raise_if_unphysical</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L115-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.raise_if_unphysical" title="Link to this definition"></a></dt>
 <dd><p>Wrapper for functions or properties that should raise an error
 if tensor is unphysical.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.elastic.subs">
-<span class="sig-name descname"><span class="pre">subs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/elastic.py#L1034-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.subs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">subs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/elastic.py#L1034-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.elastic.subs" title="Link to this definition"></a></dt>
 <dd><p>Sympy substitution function, primarily for the purposes
 of numpy vectorization.</p>
 <dl class="field-list simple">
@@ -947,7 +947,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 generating deformed structure sets for further calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation_gradient</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L38-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation_gradient</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L38-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>Subclass of SquareTensor that describes the deformation gradient tensor.</p>
 <p>Create a Deformation object. Note that the constructor uses __new__ rather than
@@ -960,7 +960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure">
-<span class="sig-name descname"><span class="pre">apply_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.apply_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Apply the deformation gradient to a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -972,7 +972,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.from_index_amount">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amt</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.from_index_amount" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_pos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amt</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.from_index_amount" title="Link to this definition"></a></dt>
 <dd><p>Factory method for constructing a Deformation object
 from a matrix position and amount.</p>
 <dl class="field-list simple">
@@ -989,33 +989,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices">
-<span class="sig-name descname"><span class="pre">get_perturbed_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L59-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_perturbed_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L59-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.get_perturbed_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices of perturbed elements of the deformation gradient,
 i. e. those that differ from the identity.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">green_lagrange_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">green_lagrange_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.green_lagrange_strain" title="Link to this definition"></a></dt>
 <dd><p>Calculate the Euler-Lagrange strain from the deformation gradient.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.is_independent">
-<span class="sig-name descname"><span class="pre">is_independent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.is_independent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_independent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.is_independent" title="Link to this definition"></a></dt>
 <dd><p>Check to determine whether the deformation is independent.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Deformation.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Deformation.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.DeformedStructureSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformedStructureSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.01,</span> <span class="pre">-0.005,</span> <span class="pre">0.005,</span> <span class="pre">0.01)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shear_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.06,</span> <span class="pre">-0.03,</span> <span class="pre">0.03,</span> <span class="pre">0.06)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L100-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.DeformedStructureSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformedStructureSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.01,</span> <span class="pre">-0.005,</span> <span class="pre">0.005,</span> <span class="pre">0.01)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shear_strains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-0.06,</span> <span class="pre">-0.03,</span> <span class="pre">0.03,</span> <span class="pre">0.06)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L100-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.DeformedStructureSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code></p>
 <p>class that generates a set of independently deformed structures that
 can be used to calculate linear stress-strain response.</p>
@@ -1037,7 +1037,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L156-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L156-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>Subclass of SquareTensor that describes the Green-Lagrange strain tensor.</p>
 <p>Create a Strain object. Note that the constructor uses __new__
@@ -1052,7 +1052,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.from_deformation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L187-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_deformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L187-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_deformation" title="Link to this definition"></a></dt>
 <dd><p>Factory method that returns a Strain object from a deformation
 gradient.</p>
 <dl class="field-list simple">
@@ -1064,7 +1064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.from_index_amount">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amount</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L198-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_index_amount" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_index_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">amount</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L198-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.from_index_amount" title="Link to this definition"></a></dt>
 <dd><p>Like Deformation.from_index_amount, except generates
 a strain from the zero 3x3 tensor or Voigt vector with
 the amount specified in the index location. Ensures
@@ -1081,7 +1081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix">
-<span class="sig-name descname"><span class="pre">get_deformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'upper'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_deformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'upper'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.get_deformation_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the deformation matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1095,12 +1095,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'e'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'e'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.Strain.von_mises_strain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.von_mises_strain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises_strain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/strain.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.Strain.von_mises_strain" title="Link to this definition"></a></dt>
 <dd><p>Equivalent strain to Von Mises Stress.</p>
 </dd></dl>
 
@@ -1108,7 +1108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.strain.convert_strain_to_deformation">
-<span class="sig-name descname"><span class="pre">convert_strain_to_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/strain.py#L240-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.convert_strain_to_deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_strain_to_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shape</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'upper'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lower'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'symmetric'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/strain.py#L240-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.strain.convert_strain_to_deformation" title="Link to this definition"></a></dt>
 <dd><p>This function converts a strain to a deformation gradient that will
 produce that strain. Supports three methods:</p>
 <dl class="field-list simple">
@@ -1131,7 +1131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 calculate relevant properties of the stress tensor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/stress.py#L28-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stress</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stress_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/stress.py#L28-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends SquareTensor as a representation of the
 stress.</p>
@@ -1146,7 +1146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dev_principal_invariants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dev_principal_invariants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.dev_principal_invariants" title="Link to this definition"></a></dt>
 <dd><p>The principal invariants of the deviatoric stress tensor,
 which is calculated by finding the coefficients of the characteristic
 polynomial of the stress tensor minus the identity times the mean
@@ -1155,19 +1155,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.deviator_stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">deviator_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.deviator_stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">deviator_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.deviator_stress" title="Link to this definition"></a></dt>
 <dd><p>The deviatoric component of the stress.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.mean_stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mean_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.mean_stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mean_stress</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.mean_stress" title="Link to this definition"></a></dt>
 <dd><p>The mean stress.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1">
-<span class="sig-name descname"><span class="pre">piola_kirchoff_1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/stress.py#L79-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">piola_kirchoff_1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/stress.py#L79-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_1" title="Link to this definition"></a></dt>
 <dd><p>Calculates the first Piola-Kirchoff stress.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1178,7 +1178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2">
-<span class="sig-name descname"><span class="pre">piola_kirchoff_2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/elasticity/stress.py#L91-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">piola_kirchoff_2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">def_grad</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/elasticity/stress.py#L91-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.piola_kirchoff_2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the second Piola-Kirchoff stress.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1189,12 +1189,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.elasticity.stress.Stress.von_mises">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.von_mises" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">von_mises</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/elasticity/stress.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.elasticity.stress.Stress.von_mises" title="Link to this definition"></a></dt>
 <dd><p>The von Mises stress.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.ferroelectricity.html b/docs/pymatgen.analysis.ferroelectricity.html
index 7916ba08357..f5f247517a8 100644
--- a/docs/pymatgen.analysis.ferroelectricity.html
+++ b/docs/pymatgen.analysis.ferroelectricity.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.ferroelectricity package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.ferroelectricity package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -150,7 +150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 determine the spontaneous polarization because it serves as a reference point.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyTrend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L419-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyTrend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L419-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Analyze the trend in energy across a distortion path.</p>
 <dl class="field-list simple">
@@ -160,25 +160,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima">
-<span class="sig-name descname"><span class="pre">endpoints_minima</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slope_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L450-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">endpoints_minima</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slope_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L450-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.endpoints_minima" title="Link to this definition"></a></dt>
 <dd><p>Test if spline endpoints are at minima for a given slope cutoff.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump">
-<span class="sig-name descname"><span class="pre">max_spline_jump</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L445-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_spline_jump</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L445-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.max_spline_jump" title="Link to this definition"></a></dt>
 <dd><p>Get maximum difference between spline and energy trend.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness">
-<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L433-L443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L433-L443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.smoothness" title="Link to this definition"></a></dt>
 <dd><p>Get rms average difference between spline and energy trend.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline">
-<span class="sig-name descname"><span class="pre">spline</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L429-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spline</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L429-L431"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.EnergyTrend.spline" title="Link to this definition"></a></dt>
 <dd><p>Fit spline to energy trend data.</p>
 </dd></dl>
 
@@ -186,7 +186,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_elecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_elecs_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L136-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polarization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_elecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_elecs_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_ions_in_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L136-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Recover the same branch polarization for a set of polarization
 calculations along the nonpolar - polar distortion path of a ferroelectric.</p>
@@ -211,7 +211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars_and_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_ionic_from_zval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L175-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars_and_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_ionic_from_zval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L175-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.from_outcars_and_structures" title="Link to this definition"></a></dt>
 <dd><p>Create Polarization object from list of Outcars and Structures in order
 of nonpolar to polar.</p>
 <p>Note, we recommend calculating the ionic dipole moment using calc_ionic
@@ -221,14 +221,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta">
-<span class="sig-name descname"><span class="pre">get_lattice_quanta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L317-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice_quanta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L317-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_lattice_quanta" title="Link to this definition"></a></dt>
 <dd><p>Get the dipole / polarization quanta along a, b, and c for
 all structures.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions">
-<span class="sig-name descname"><span class="pre">get_pelecs_and_pions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L196-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pelecs_and_pions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L196-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_pelecs_and_pions" title="Link to this definition"></a></dt>
 <dd><p>Get the electronic and ionic dipole moments / polarizations.</p>
 <dl class="simple">
 <dt>convert_to_muC_per_cm2: Convert from electron * Angstroms to microCoulomb</dt><dd><p>per centimeter**2</p>
@@ -238,20 +238,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change">
-<span class="sig-name descname"><span class="pre">get_polarization_change</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L348-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_polarization_change</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L348-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change" title="Link to this definition"></a></dt>
 <dd><p>Get difference between nonpolar and polar same branch polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm">
-<span class="sig-name descname"><span class="pre">get_polarization_change_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L357-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_polarization_change_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L357-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_polarization_change_norm" title="Link to this definition"></a></dt>
 <dd><p>Get magnitude of difference between nonpolar and polar same branch
 polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data">
-<span class="sig-name descname"><span class="pre">get_same_branch_polarization_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L224-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_same_branch_polarization_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L224-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.get_same_branch_polarization_data" title="Link to this definition"></a></dt>
 <dd><p>Get same branch dipole moment (convert_to_muC_per_cm2=False)
 or polarization for given polarization data (convert_to_muC_per_cm2=True).</p>
 <p>Polarization is a lattice vector, meaning it is only defined modulo the
@@ -288,20 +288,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps">
-<span class="sig-name descname"><span class="pre">max_spline_jumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L391-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_spline_jumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L391-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.max_spline_jumps" title="Link to this definition"></a></dt>
 <dd><p>Get maximum difference between spline and same branch polarization data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines">
-<span class="sig-name descname"><span class="pre">same_branch_splines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L369-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">same_branch_splines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L369-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.same_branch_splines" title="Link to this definition"></a></dt>
 <dd><p>Fit splines to same branch polarization. This is used to assess any jumps
 in the same branch polarization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness">
-<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L403-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smoothness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">convert_to_muC_per_cm2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_in_polar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L403-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.Polarization.smoothness" title="Link to this definition"></a></dt>
 <dd><p>Get rms average difference between spline and same branch polarization data.</p>
 </dd></dl>
 
@@ -309,7 +309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.calc_ionic">
-<span class="sig-name descname"><span class="pre">calc_ionic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L84-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.calc_ionic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_ionic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L84-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.calc_ionic" title="Link to this definition"></a></dt>
 <dd><p>Calculate the ionic dipole moment using ZVAL from pseudopotential.</p>
 <p>site: PeriodicSite
 structure: Structure
@@ -319,7 +319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.get_nearest_site">
-<span class="sig-name descname"><span class="pre">get_nearest_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L113-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_nearest_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nearest_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L113-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_nearest_site" title="Link to this definition"></a></dt>
 <dd><p>Given coords and a site, find closet site to coords.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -337,7 +337,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole">
-<span class="sig-name descname"><span class="pre">get_total_ionic_dipole</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L98-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_total_ionic_dipole</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zval_dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L98-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.get_total_ionic_dipole" title="Link to this definition"></a></dt>
 <dd><p>Get the total ionic dipole moment for a structure.</p>
 <p>structure: pymatgen Structure
 zval_dict: specie, zval dictionary pairs
@@ -347,7 +347,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar">
-<span class="sig-name descname"><span class="pre">zval_dict_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ferroelectricity/polarization.py#L72-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zval_dict_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ferroelectricity/polarization.py#L72-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ferroelectricity.polarization.zval_dict_from_potcar" title="Link to this definition"></a></dt>
 <dd><p>Create zval_dictionary for calculating the ionic polarization from
 Potcar object.</p>
 <p>potcar: Potcar object</p>
diff --git a/docs/pymatgen.analysis.gb.html b/docs/pymatgen.analysis.gb.html
index c0cdc49c060..9fbb860332c 100644
--- a/docs/pymatgen.analysis.gb.html
+++ b/docs/pymatgen.analysis.gb.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.gb package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.gb package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html
index 60ddd18a948..cf7a2f00d15 100644
--- a/docs/pymatgen.analysis.html
+++ b/docs/pymatgen.analysis.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis namespace &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis namespace &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -2430,7 +2430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 adsorption sites on slabs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdsorbateSiteFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L43-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdsorbateSiteFinder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L43-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class finds adsorbate sites on slabs and generates adsorbate
 structures according to user-defined criteria.</p>
@@ -2478,7 +2478,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate">
-<span class="sig-name descname"><span class="pre">add_adsorbate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ads_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L362-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_adsorbate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ads_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L362-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.add_adsorbate" title="Link to this definition"></a></dt>
 <dd><p>Add an adsorbate at a particular coordinate. Adsorbate represented
 by a Molecule object and is translated to (0, 0, 0) if translate is
 True, or positioned relative to the input adsorbate coordinate if
@@ -2501,7 +2501,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces">
-<span class="sig-name descname"><span class="pre">adsorb_both_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L467-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">adsorb_both_surfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L467-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.adsorb_both_surfaces" title="Link to this definition"></a></dt>
 <dd><p>Generate all adsorption structures for a given
 molecular adsorbate on both surfaces of a slab. This is useful for
 calculating surface energy where both surfaces need to be equivalent or
@@ -2524,7 +2524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assign_selective_dynamics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assign_selective_dynamics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_selective_dynamics" title="Link to this definition"></a></dt>
 <dd><p>Helper function to assign selective dynamics site_properties based
 on surface, subsurface site properties.</p>
 <dl class="field-list simple">
@@ -2536,13 +2536,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties">
-<span class="sig-name descname"><span class="pre">assign_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L195-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L195-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.assign_site_properties" title="Link to this definition"></a></dt>
 <dd><p>Assign site properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ensemble_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L345-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ensemble_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L345-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.ensemble_center" title="Link to this definition"></a></dt>
 <dd><p>Find the center of an ensemble of sites selected from a list of
 sites. Helper method for the find_adsorption_sites algorithm.</p>
 <dl class="field-list simple">
@@ -2560,7 +2560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites">
-<span class="sig-name descname"><span class="pre">find_adsorption_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">put_inside</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">near_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('ontop',</span> <span class="pre">'bridge',</span> <span class="pre">'hollow')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_obtuse_hollow</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L224-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_adsorption_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">put_inside</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">near_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('ontop',</span> <span class="pre">'bridge',</span> <span class="pre">'hollow')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_obtuse_hollow</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L224-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_adsorption_sites" title="Link to this definition"></a></dt>
 <dd><p>Find surface sites according to the above algorithm. Returns a list
 of corresponding Cartesian coordinates.</p>
 <dl class="field-list simple">
@@ -2590,7 +2590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height">
-<span class="sig-name descname"><span class="pre">find_surface_sites_by_height</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L157-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_surface_sites_by_height</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L157-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.find_surface_sites_by_height" title="Link to this definition"></a></dt>
 <dd><p>Find surface sites by determining which sites are
 within a threshold value in height from the topmost site in a list of
 sites.</p>
@@ -2613,7 +2613,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bulk_and_miller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">undercoord_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L84-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bulk_and_miller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">undercoord_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L84-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.from_bulk_and_miller" title="Link to this definition"></a></dt>
 <dd><p>Construct the adsorbate site finder from a bulk
 structure and a miller index, which allows the surface sites to be
 determined from the difference in bulk and slab coordination, as
@@ -2641,7 +2641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures">
-<span class="sig-name descname"><span class="pre">generate_adsorption_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L423-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_adsorption_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L423-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_adsorption_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate all adsorption structures for a given
 molecular adsorbate. Can take repeat argument or minimum length/width
 of precursor slab as an input.</p>
@@ -2665,7 +2665,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures">
-<span class="sig-name descname"><span class="pre">generate_substitution_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L530-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_substitution_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L530-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.generate_substitution_structures" title="Link to this definition"></a></dt>
 <dd><p>Perform substitution-type doping on the surface and
 returns all possible configurations where one dopant is substituted per
 surface. Can substitute one surface or both.</p>
@@ -2687,7 +2687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh">
-<span class="sig-name descname"><span class="pre">get_extended_surface_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L204-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extended_surface_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L204-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.get_extended_surface_mesh" title="Link to this definition"></a></dt>
 <dd><p>Get an extended surface mesh for to use for adsorption site finding
 by constructing supercell of surface sites.</p>
 <dl class="field-list simple">
@@ -2699,7 +2699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce">
-<span class="sig-name descname"><span class="pre">near_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L331-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">near_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L331-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.near_reduce" title="Link to this definition"></a></dt>
 <dd><p>Prune coordinate set for coordinates that are within threshold.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2713,19 +2713,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites">
-<span class="sig-name descname"><span class="pre">subsurface_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L220-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">subsurface_sites</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L220-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.subsurface_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to return list of subsurface sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/adsorption.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/adsorption.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.surface_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to return a list of surface sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce">
-<span class="sig-name descname"><span class="pre">symm_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L306-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symm_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L306-L329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.AdsorbateSiteFinder.symm_reduce" title="Link to this definition"></a></dt>
 <dd><p>Reduce the set of adsorbate sites by finding removing symmetrically
 equivalent duplicates.</p>
 <dl class="field-list simple">
@@ -2743,20 +2743,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.get_mi_vec">
-<span class="sig-name descname"><span class="pre">get_mi_vec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L595-L600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_mi_vec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mi_vec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L595-L600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_mi_vec" title="Link to this definition"></a></dt>
 <dd><p>Convenience function which returns the unit vector aligned with the
 miller index.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.get_rot">
-<span class="sig-name descname"><span class="pre">get_rot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L603-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_rot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L603-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.get_rot" title="Link to this definition"></a></dt>
 <dd><p>Get the transformation to rotate the z axis into the miller index.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.plot_slab">
-<span class="sig-name descname"><span class="pre">plot_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">window</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">decay</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorption_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L636-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.plot_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">window</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">decay</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorption_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L636-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.plot_slab" title="Link to this definition"></a></dt>
 <dd><p>Help visualize the slab in a 2-D plot, for convenient viewing of output of AdsorbateSiteFinder.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2777,13 +2777,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.put_coord_inside">
-<span class="sig-name descname"><span class="pre">put_coord_inside</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coordinate</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L615-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.put_coord_inside" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">put_coord_inside</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coordinate</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L615-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.put_coord_inside" title="Link to this definition"></a></dt>
 <dd><p>Convert a Cartesian coordinate such that it is inside the unit cell.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.adsorption.reorient_z">
-<span class="sig-name descname"><span class="pre">reorient_z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/adsorption.py#L621-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.reorient_z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reorient_z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/adsorption.py#L621-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.adsorption.reorient_z" title="Link to this definition"></a></dt>
 <dd><p>Reorient a structure such that the z axis is concurrent with the normal
 to the A-B plane.</p>
 </dd></dl>
@@ -2794,7 +2794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for BondDissociationEnergies.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BondDissociationEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_additional_charge_separation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multibreak</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_dissociation.py#L29-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BondDissociationEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_additional_charge_separation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multibreak</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_dissociation.py#L29-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Standard constructor for bond dissociation energies. All bonds in the principle molecule are
 looped through and their dissociation energies are calculated given the energies of the resulting
@@ -2819,7 +2819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry">
-<span class="sig-name descname"><span class="pre">build_new_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_dissociation.py#L328-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_new_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frags</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_dissociation.py#L328-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.build_new_entry" title="Link to this definition"></a></dt>
 <dd><p>Build a new entry for bond dissociation that will be returned to the user.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2839,7 +2839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries">
-<span class="sig-name descname"><span class="pre">filter_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_dissociation.py#L267-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filter_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fragment_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_dissociation.py#L267-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.filter_fragment_entries" title="Link to this definition"></a></dt>
 <dd><p>Filter the fragment entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2850,7 +2850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process">
-<span class="sig-name descname"><span class="pre">fragment_and_process</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_dissociation.py#L113-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fragment_and_process</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_dissociation.py#L113-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.fragment_and_process" title="Link to this definition"></a></dt>
 <dd><p>Fragment and process bonds.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2861,7 +2861,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries">
-<span class="sig-name descname"><span class="pre">search_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frag</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_dissociation.py#L246-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">search_fragment_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frag</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_dissociation.py#L246-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_dissociation.BondDissociationEnergies.search_fragment_entries" title="Link to this definition"></a></dt>
 <dd><p>Search all fragment entries for those isomorphic to the given fragment.
 We distinguish between entries where both initial and final MoleculeGraphs are isomorphic to the
 given fragment (entries) vs those where only the initial MoleculeGraph is isomorphic to the given
@@ -2881,7 +2881,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements classes to perform bond valence analyses.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BVAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_neutrality_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forbidden_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L100-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BVAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_neutrality_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forbidden_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L100-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class implements a maximum a posteriori (MAP) estimation method to
 determine oxidation states in a structure. The algorithm is as follows:
@@ -2921,12 +2921,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE">
-<span class="sig-name descname"><span class="pre">CHARGE_NEUTRALITY_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/bond_valence.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CHARGE_NEUTRALITY_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/bond_valence.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.CHARGE_NEUTRALITY_TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_oxi_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L424-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_oxi_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L424-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_oxi_state_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get an oxidation state decorated structure. This currently works only
 for ordered structures only.</p>
 <dl class="field-list simple">
@@ -2944,7 +2944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.BVAnalyzer.get_valences">
-<span class="sig-name descname"><span class="pre">get_valences</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L205-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_valences" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valences</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L205-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.BVAnalyzer.get_valences" title="Link to this definition"></a></dt>
 <dd><p>Get a list of valences for each site in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2966,7 +2966,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L463-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L463-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.add_oxidation_state_by_site_fraction" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states to a structure by fractional site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2979,7 +2979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.calculate_bv_sum">
-<span class="sig-name descname"><span class="pre">calculate_bv_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L38-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_bv_sum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L38-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum" title="Link to this definition"></a></dt>
 <dd><p>Calculate the BV sum of a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2997,7 +2997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.calculate_bv_sum_unordered">
-<span class="sig-name descname"><span class="pre">calculate_bv_sum_unordered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L64-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum_unordered" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_bv_sum_unordered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L64-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.calculate_bv_sum_unordered" title="Link to this definition"></a></dt>
 <dd><p>Calculate the BV sum of a site for unordered structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3015,7 +3015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.bond_valence.get_z_ordered_elmap">
-<span class="sig-name descname"><span class="pre">get_z_ordered_elmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/bond_valence.py#L447-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.get_z_ordered_elmap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_z_ordered_elmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/bond_valence.py#L447-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.bond_valence.get_z_ordered_elmap" title="Link to this definition"></a></dt>
 <dd><p>Arbitrary ordered element map on the elements/species of a composition of a
 given site in an unordered structure. Returns a list of tuples (
 element_or_specie: occupation) in the arbitrary order.</p>
@@ -3051,7 +3051,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotentialDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_min_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formal_chempots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chempot_diagram.py#L51-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotentialDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_min_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formal_chempots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chempot_diagram.py#L51-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The chemical potential diagram is the mathematical dual to the compositional
 phase diagram. To create the diagram, convex minimization is
@@ -3089,37 +3089,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">border_hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">border_hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.border_hyperplanes" title="Link to this definition"></a></dt>
 <dd><p>Bordering hyperplanes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system (A-B-C-…) of diagram object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">domains</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">domains</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.domains" title="Link to this definition"></a></dt>
 <dd><p>Mapping of formulas to array of domain boundary points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">el_refs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">el_refs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>A dictionary of elements and reference entries.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.entry_dict" title="Link to this definition"></a></dt>
 <dd><p>Mapping between reduced formula and ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formulas_to_draw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_meshes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">['rgb(27,158,119)',</span> <span class="pre">'rgb(217,95,2)',</span> <span class="pre">'rgb(117,112,179)',</span> <span class="pre">'rgb(231,41,138)',</span> <span class="pre">'rgb(102,166,30)',</span> <span class="pre">'rgb(230,171,2)',</span> <span class="pre">'rgb(166,118,29)',</span> <span class="pre">'rgb(102,102,102)']</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element_padding</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chempot_diagram.py#L129-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formulas_to_draw</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_meshes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_formula_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">['rgb(27,158,119)',</span> <span class="pre">'rgb(217,95,2)',</span> <span class="pre">'rgb(117,112,179)',</span> <span class="pre">'rgb(231,41,138)',</span> <span class="pre">'rgb(102,166,30)',</span> <span class="pre">'rgb(230,171,2)',</span> <span class="pre">'rgb(166,118,29)',</span> <span class="pre">'rgb(102,102,102)']</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element_padding</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chempot_diagram.py#L129-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot the 2-dimensional or 3-dimensional chemical potential diagram using an
 interactive Plotly interface.</p>
 <p>Elemental axes can be specified; if none provided, will automatically default
@@ -3158,19 +3158,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplane_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplane_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplane_entries" title="Link to this definition"></a></dt>
 <dd><p>List of entries corresponding to hyperplanes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hyperplanes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.hyperplanes" title="Link to this definition"></a></dt>
 <dd><p>Array of hyperplane data.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lims</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lims</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chempot_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.ChemicalPotentialDiagram.lims" title="Link to this definition"></a></dt>
 <dd><p>Array of limits used in constructing hyperplanes.</p>
 </dd></dl>
 
@@ -3178,7 +3178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector">
-<span class="sig-name descname"><span class="pre">get_2d_orthonormal_vector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_pts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chempot_diagram.py#L694-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_2d_orthonormal_vector</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_pts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chempot_diagram.py#L694-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_2d_orthonormal_vector" title="Link to this definition"></a></dt>
 <dd><p>Calculates a vector that is orthonormal to a line given by a set of points. Used
 for determining the location of an annotation on a 2-d chemical potential diagram.</p>
 <dl class="field-list simple">
@@ -3197,7 +3197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.get_centroid_2d">
-<span class="sig-name descname"><span class="pre">get_centroid_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vertices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chempot_diagram.py#L660-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_centroid_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centroid_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vertices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chempot_diagram.py#L660-L691"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.get_centroid_2d" title="Link to this definition"></a></dt>
 <dd><p>A bare-bones implementation of the formula for calculating the centroid of a 2D
 polygon. Useful for calculating the location of an annotation on a chemical
 potential domain within a 3D chemical potential diagram.</p>
@@ -3218,7 +3218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chempot_diagram.simple_pca">
-<span class="sig-name descname"><span class="pre">simple_pca</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/chempot_diagram.py#L637-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.simple_pca" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simple_pca</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chempot_diagram.py#L637-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chempot_diagram.simple_pca" title="Link to this definition"></a></dt>
 <dd><p>A bare-bones implementation of principal component analysis (PCA) used in the
 ChemicalPotentialDiagram class for plotting.</p>
 <dl class="field-list simple">
@@ -3247,7 +3247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 to give the desired compound with lowest total cost.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costdb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L118-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costdb</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L118-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Given a CostDB, figures out the minimum cost solutions via convex hull.</p>
 <dl class="field-list simple">
@@ -3257,7 +3257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg">
-<span class="sig-name descname"><span class="pre">get_cost_per_kg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L164-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cost_per_kg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L164-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_kg" title="Link to this definition"></a></dt>
 <dd><p>Get best estimate of minimum cost/kg based on known data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3274,7 +3274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol">
-<span class="sig-name descname"><span class="pre">get_cost_per_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L151-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cost_per_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L151-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_cost_per_mol" title="Link to this definition"></a></dt>
 <dd><p>Get best estimate of minimum cost/mol based on known data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3291,7 +3291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition">
-<span class="sig-name descname"><span class="pre">get_lowest_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L128-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lowest_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L128-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostAnalyzer.get_lowest_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Get the decomposition leading to lowest cost.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3310,13 +3310,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDB">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDB</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L59-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDB</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L59-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class for representing a Cost database.
 Can be extended, e.g. for file-based or REST-based databases.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDB.get_entries">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L65-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB.get_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L65-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDB.get_entries" title="Link to this definition"></a></dt>
 <dd><p>For a given chemical system, return an array of CostEntries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3332,7 +3332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDBCSV">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDBCSV</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L77-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostDBCSV</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L77-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.cost.CostDB" title="pymatgen.analysis.cost.CostDB"><code class="xref py py-class docutils literal notranslate"><span class="pre">CostDB</span></code></a></p>
 <p>Read a CSV file to get costs. Format is formula,cost_per_kg,name,BibTeX.</p>
 <dl class="field-list simple">
@@ -3342,7 +3342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostDBCSV.get_entries">
-<span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV.get_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L97-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostDBCSV.get_entries" title="Link to this definition"></a></dt>
 <dd><p>For a given chemical system, return an array of CostEntries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3358,7 +3358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.cost.CostEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cost</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/cost.py#L38-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CostEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cost</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/cost.py#L38-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.cost.CostEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>Extends PDEntry to include a BibTeX reference and include language about cost.</p>
 <dl class="field-list simple">
@@ -3402,7 +3402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.calculate_dimensionality_of_site">
-<span class="sig-name descname"><span class="pre">calculate_dimensionality_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_vertices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L169-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.calculate_dimensionality_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_dimensionality_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_vertices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L169-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.calculate_dimensionality_of_site" title="Link to this definition"></a></dt>
 <dd><p>Calculate the dimensionality of the component containing the given site.</p>
 <p>Implements directly the modified breadth-first-search algorithm described in
 Algorithm 1 of:</p>
@@ -3437,7 +3437,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.find_clusters">
-<span class="sig-name descname"><span class="pre">find_clusters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connected_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L428-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_clusters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_clusters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">connected_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L428-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_clusters" title="Link to this definition"></a></dt>
 <dd><p>Find bonded clusters of atoms in the structure with periodic boundary
 conditions.</p>
 <p>If there are atoms that are not bonded to anything, returns [0,1,0]. (For
@@ -3466,7 +3466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.find_connected_atoms">
-<span class="sig-name descname"><span class="pre">find_connected_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L381-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_connected_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_connected_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L381-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.find_connected_atoms" title="Link to this definition"></a></dt>
 <dd><p>Find bonded atoms and returns a adjacency matrix of bonded atoms.</p>
 <p>Author: “Gowoon Cheon”
 Email: “<a class="reference external" href="mailto:gcheon&#37;&#52;&#48;stanford&#46;edu">gcheon<span>&#64;</span>stanford<span>&#46;</span>edu</a>”</p>
@@ -3498,7 +3498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_cheon">
-<span class="sig-name descname"><span class="pre">get_dimensionality_cheon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_raw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">larger_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L292-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_cheon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_cheon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_raw</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">larger_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L292-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_cheon" title="Link to this definition"></a></dt>
 <dd><p>Algorithm for finding the dimensions of connected subunits in a structure.
 This method finds the dimensionality of the material even when the material
 is not layered along low-index planes, or does not have flat
@@ -3544,7 +3544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_gorai">
-<span class="sig-name descname"><span class="pre">get_dimensionality_gorai</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_hkl</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L482-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_gorai" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_gorai</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_hkl</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L482-L544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_gorai" title="Link to this definition"></a></dt>
 <dd><p>This method returns whether a structure is 3D, 2D (layered), or 1D (linear
 chains or molecules) according to the algorithm published in Gorai, P.,
 Toberer, E. &amp; Stevanovic, V. Computational Identification of Promising
@@ -3587,7 +3587,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_dimensionality_larsen">
-<span class="sig-name descname"><span class="pre">get_dimensionality_larsen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L44-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_larsen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dimensionality_larsen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L44-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_dimensionality_larsen" title="Link to this definition"></a></dt>
 <dd><p>Gets the dimensionality of a bonded structure.</p>
 <p>The dimensionality of the structure is the highest dimensionality of all
 structure components. This method is very robust and can handle
@@ -3619,7 +3619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.get_structure_components">
-<span class="sig-name descname"><span class="pre">get_structure_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_orientation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_molecule_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L75-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_structure_components" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_components</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_orientation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inc_molecule_graph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L75-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.get_structure_components" title="Link to this definition"></a></dt>
 <dd><p>Gets information on the components in a bonded structure.</p>
 <p>Correctly determines the dimensionality of all structures, regardless of
 structure type or improper connections due to periodic boundary conditions.</p>
@@ -3689,7 +3689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph">
-<span class="sig-name descname"><span class="pre">zero_d_graph_to_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/dimensionality.py#L245-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_d_graph_to_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/dimensionality.py#L245-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.dimensionality.zero_d_graph_to_molecule_graph" title="Link to this definition"></a></dt>
 <dd><p>Converts a zero-dimensional networkx Graph object into a MoleculeGraph.</p>
 <p>Implements a similar breadth-first search to that in
 calculate_dimensionality_of_site().</p>
@@ -3718,7 +3718,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides various methods to analyze order/disorder in materials.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.disorder.get_warren_cowley_parameters">
-<span class="sig-name descname"><span class="pre">get_warren_cowley_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/disorder.py#L13-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.disorder.get_warren_cowley_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_warren_cowley_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/disorder.py#L13-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.disorder.get_warren_cowley_parameters" title="Link to this definition"></a></dt>
 <dd><p>Warren-Crowley parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3745,12 +3745,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 “energy” for any given structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L25-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L25-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract structure filter class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L39-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L39-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -3763,7 +3763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EnergyModel.get_energy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L28-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L28-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EnergyModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure</p>
@@ -3778,7 +3778,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldElectrostaticModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L51-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldElectrostaticModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L51-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Wrapper around EwaldSum to calculate the electrostatic energy.</p>
 <p>Initialize the model. Args have the same definitions as in
@@ -3802,13 +3802,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L93-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L93-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.EwaldElectrostaticModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure</p>
@@ -3823,7 +3823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsingModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L149-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsingModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L149-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>A very simple Ising model, with r^2 decay.</p>
 <dl class="field-list simple">
@@ -3836,13 +3836,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L177-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L177-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.IsingModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L161-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.IsingModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure</p>
@@ -3857,20 +3857,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NsitesModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L187-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NsitesModel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L187-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Sets the energy to the number of sites. More sites =&gt; higher “energy”.
 Used to rank structures from smallest number of sites to largest number
 of sites after enumeration.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L204-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L204-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.NsitesModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L194-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L194-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.NsitesModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure</p>
@@ -3885,7 +3885,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L108-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L108-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.energy_models.EnergyModel" title="pymatgen.analysis.energy_models.EnergyModel"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyModel</span></code></a></p>
 <p>Sets the energy to the negative of the spacegroup number. Higher symmetry =&gt;
 lower “energy”.</p>
@@ -3900,13 +3900,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L136-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L136-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.energy_models.SymmetryModel.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/energy_models.py#L125-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/energy_models.py#L125-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.energy_models.SymmetryModel.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> – Structure</p>
@@ -3927,7 +3927,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 &#64;gmatteo but has since undergone major refactoring.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Birch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Birch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L274-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Birch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Birch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L274-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Birch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Birch EOS.</p>
 <dl class="field-list simple">
@@ -3942,7 +3942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.BirchMurnaghan">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BirchMurnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L291-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.BirchMurnaghan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BirchMurnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L291-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.BirchMurnaghan" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>BirchMurnaghan EOS.</p>
 <dl class="field-list simple">
@@ -3957,7 +3957,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.DeltaFactor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaFactor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L363-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeltaFactor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L363-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">PolynomialEOS</span></code></a></p>
 <p>Fitting a polynomial EOS using delta factor.</p>
 <dl class="field-list simple">
@@ -3970,7 +3970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.DeltaFactor.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L370-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L370-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.DeltaFactor.fit" title="Link to this definition"></a></dt>
 <dd><p>Overridden since this eos works with volume**(2/3) instead of volume.</p>
 </dd></dl>
 
@@ -3978,7 +3978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eos_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'murnaghan'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L506-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eos_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'murnaghan'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L506-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Convenient wrapper. Retained in its original state to ensure backward
 compatibility.</p>
@@ -4009,12 +4009,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS.MODELS">
-<span class="sig-name descname"><span class="pre">MODELS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'birch':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Birch'&gt;,</span> <span class="pre">'birch_murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.BirchMurnaghan'&gt;,</span> <span class="pre">'deltafactor':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.DeltaFactor'&gt;,</span> <span class="pre">'murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Murnaghan'&gt;,</span> <span class="pre">'numerical_eos':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.NumericalEOS'&gt;,</span> <span class="pre">'pourier_tarantola':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.PourierTarantola'&gt;,</span> <span class="pre">'vinet':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Vinet'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.MODELS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MODELS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'birch':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Birch'&gt;,</span> <span class="pre">'birch_murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.BirchMurnaghan'&gt;,</span> <span class="pre">'deltafactor':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.DeltaFactor'&gt;,</span> <span class="pre">'murnaghan':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Murnaghan'&gt;,</span> <span class="pre">'numerical_eos':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.NumericalEOS'&gt;,</span> <span class="pre">'pourier_tarantola':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.PourierTarantola'&gt;,</span> <span class="pre">'vinet':</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.analysis.eos.Vinet'&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.MODELS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L560-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L560-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit energies as function of volumes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4036,7 +4036,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L32-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L32-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class that must be subclassed by all equation of state
 implementations.</p>
@@ -4050,38 +4050,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0" title="Link to this definition"></a></dt>
 <dd><p>The bulk modulus in units of energy/unit of volume^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b0_GPa">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0_GPa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0_GPa" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b0_GPa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b0_GPa" title="Link to this definition"></a></dt>
 <dd><p>The bulk modulus in GPa. This assumes the energy and volumes are in eV and Ang^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.b1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b1</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b1</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.b1" title="Link to this definition"></a></dt>
 <dd><p>The derivative of bulk modulus w.r.t. pressure(dimensionless).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.e0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.e0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e0</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.e0" title="Link to this definition"></a></dt>
 <dd><p>The min energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L76-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.fit" title="Link to this definition"></a></dt>
 <dd><p>Do the fitting. Does least square fitting. If you want to use custom
 fitting, must override this.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.func">
-<span class="sig-name descname"><span class="pre">func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L105-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L105-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.func" title="Link to this definition"></a></dt>
 <dd><p>The equation of state function with the parameters other than volume set
 to the ones obtained from fitting.</p>
 <dl class="field-list simple">
@@ -4096,7 +4096,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot" title="Link to this definition"></a></dt>
 <dd><p>Plot the equation of state.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4122,7 +4122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.plot_ax">
-<span class="sig-name descname"><span class="pre">plot_ax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L208-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot_ax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L208-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.plot_ax" title="Link to this definition"></a></dt>
 <dd><p>Plot the equation of state on axis <cite>ax</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4182,13 +4182,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.results">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.results" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.results" title="Link to this definition"></a></dt>
 <dd><p>A summary dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSBase.v0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.v0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/eos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSBase.v0" title="Link to this definition"></a></dt>
 <dd><p>The minimum or the reference volume in Ang^3.</p>
 </dd></dl>
 
@@ -4196,14 +4196,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.EOSError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L575-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EOSError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L575-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.EOSError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Error class for EOS fitting.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Murnaghan">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Murnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L265-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Murnaghan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Murnaghan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L265-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Murnaghan" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Murnaghan EOS.</p>
 <dl class="field-list simple">
@@ -4218,7 +4218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.NumericalEOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NumericalEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L402-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NumericalEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L402-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.PolynomialEOS" title="pymatgen.analysis.eos.PolynomialEOS"><code class="xref py py-class docutils literal notranslate"><span class="pre">PolynomialEOS</span></code></a></p>
 <p>A numerical EOS.</p>
 <dl class="field-list simple">
@@ -4231,7 +4231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.NumericalEOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_ndata_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_poly_order_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_poly_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L405-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_ndata_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_poly_order_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_poly_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L405-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.NumericalEOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit the input data to the ‘numerical eos’, the equation of state employed
 in the quasiharmonic Debye model described in the paper:
 10.1103/PhysRevB.90.174107.</p>
@@ -4257,7 +4257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PolynomialEOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PolynomialEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L324-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PolynomialEOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L324-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Derives from EOSBase. Polynomial based equations of states must subclass
 this.</p>
@@ -4271,7 +4271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PolynomialEOS.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L333-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L333-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PolynomialEOS.fit" title="Link to this definition"></a></dt>
 <dd><p>Do polynomial fitting and set the parameters. Uses numpy polyfit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4284,7 +4284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.PourierTarantola">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourierTarantola</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L301-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PourierTarantola" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourierTarantola</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L301-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.PourierTarantola" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Pourier-Tarantola EOS.</p>
 <dl class="field-list simple">
@@ -4299,7 +4299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.eos.Vinet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vinet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/eos.py#L312-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Vinet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vinet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/eos.py#L312-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.eos.Vinet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.eos.EOSBase" title="pymatgen.analysis.eos.EOSBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">EOSBase</span></code></a></p>
 <p>Vinet EOS.</p>
 <dl class="field-list simple">
@@ -4318,7 +4318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for calculating the Ewald sum of a structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldMinimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_to_return</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L469-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldMinimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_to_return</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L469-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class determines the manipulations that will minimize an Ewald matrix,
 given a list of possible manipulations. This class does not perform the
@@ -4353,34 +4353,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT">
-<span class="sig-name descname"><span class="pre">ALGO_TIME_LIMIT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_TIME_LIMIT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.ALGO_TIME_LIMIT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.add_m_list">
-<span class="sig-name descname"><span class="pre">add_m_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_sum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L553-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.add_m_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_m_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix_sum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L553-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.add_m_list" title="Link to this definition"></a></dt>
 <dd><p>Add an m_list to the output_lists and updates the current
 minimum if the list is full.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.best_case">
-<span class="sig-name descname"><span class="pre">best_case</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L568-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_case" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">best_case</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L568-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_case" title="Link to this definition"></a></dt>
 <dd><p>Compute a best case given a matrix and manipulation list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4398,33 +4398,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.best_m_list">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">best_m_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_m_list" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">best_m_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.best_m_list" title="Link to this definition"></a></dt>
 <dd><p>The best manipulation list found.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.get_next_index">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_next_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">manipulation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L620-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.get_next_index" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_next_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">manipulation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_left</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L620-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.get_next_index" title="Link to this definition"></a></dt>
 <dd><p>Get an index that should have the most negative effect on the
 matrix sum.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix">
-<span class="sig-name descname"><span class="pre">minimize_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L545-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">minimize_matrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L545-L551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimize_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the permutations that produce the lowest
 Ewald sum calls recursive function to iterate through permutations.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimized_sum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimized_sum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.minimized_sum" title="Link to this definition"></a></dt>
 <dd><p>The minimized Ewald sum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldMinimizer.output_lists">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">output_lists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.output_lists" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">output_lists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldMinimizer.output_lists" title="Link to this definition"></a></dt>
 <dd><p>Output lists.</p>
 </dd></dl>
 
@@ -4432,7 +4432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldSummation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7071067811865475</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_forces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L35-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EwaldSummation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">real_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">recip_space_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">acc_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7071067811865475</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_forces</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L35-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Calculates the electrostatic energy of a periodic array of charges using
 the Ewald technique.</p>
@@ -4480,12 +4480,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.CONV_FACT">
-<span class="sig-name descname"><span class="pre">CONV_FACT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14.39964547842567</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.CONV_FACT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONV_FACT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14.39964547842567</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.CONV_FACT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L415-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L415-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serialization dict representation of EwaldSummation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4497,13 +4497,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy">
-<span class="sig-name descname"><span class="pre">compute_partial_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">removed_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L134-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_partial_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">removed_indices</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L134-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_partial_energy" title="Link to this definition"></a></dt>
 <dd><p>Get total Ewald energy for certain sites being removed, i.e. zeroed out.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure">
-<span class="sig-name descname"><span class="pre">compute_sub_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sub_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L142-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_sub_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sub_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L142-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.compute_sub_structure" title="Link to this definition"></a></dt>
 <dd><p>Get total Ewald energy for an sub structure in the same
 lattice. The sub_structure must be a subset of the original
 structure, with possible different charges.</p>
@@ -4522,19 +4522,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.eta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eta</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.eta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eta</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.eta" title="Link to this definition"></a></dt>
 <dd><p>Eta value used in Ewald summation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces on each site as a Nx3 matrix. Each row corresponds to a site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L438-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L438-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create an EwaldSummation instance from JSON-serialized dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4554,7 +4554,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.get_site_energy">
-<span class="sig-name descname"><span class="pre">get_site_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L277-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.get_site_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L277-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.get_site_energy" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy for a single site in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4571,39 +4571,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.point_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy" title="Link to this definition"></a></dt>
 <dd><p>The point energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">point_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.point_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The point space matrix. A diagonal matrix with the point terms for each
 site in the diagonal elements.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.real_space_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy" title="Link to this definition"></a></dt>
 <dd><p>The real space energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">real_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.real_space_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The real space energy matrix. Each matrix element (i, j) corresponds to
 the interaction energy between site i and site j in real space.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_space_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.reciprocal_space_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space energy matrix. Each matrix element (i, j)
 corresponds to the interaction energy between site i and site j in
 reciprocal space.</p>
@@ -4611,13 +4611,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.total_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy" title="Link to this definition"></a></dt>
 <dd><p>The total energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/ewald.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.EwaldSummation.total_energy_matrix" title="Link to this definition"></a></dt>
 <dd><p>The total energy matrix. Each matrix element (i, j) corresponds to the
 total interaction energy between site i and site j.</p>
 <p>Note that this does not include the charged-cell energy, which is only important
@@ -4628,7 +4628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.ewald.compute_average_oxidation_state">
-<span class="sig-name descname"><span class="pre">compute_average_oxidation_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/ewald.py#L704-L725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.compute_average_oxidation_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_average_oxidation_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/ewald.py#L704-L725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.ewald.compute_average_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Calculates the average oxidation state of a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4646,12 +4646,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines an excitation spectrum class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitationSpectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/excitation.py#L8-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitationSpectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/excitation.py#L8-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>Basic excitation spectrum object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.x">
-<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.x" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.x" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4662,7 +4662,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.y">
-<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.y" title="Link to this definition"></a></dt>
 <dd><p>The sequence of mu(E).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4681,12 +4681,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/excitation.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.excitation.ExcitationSpectrum.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -4697,7 +4697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Perform fragmentation of molecules.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.fragmenter.Fragmenter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fragmenter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_rings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_metal_edge_extender</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_unique_frag_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">assume_previous_thoroughness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/fragmenter.py#L29-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.Fragmenter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fragmenter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">depth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_rings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_metal_edge_extender</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_unique_frag_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">assume_previous_thoroughness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/fragmenter.py#L29-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.Fragmenter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Molecule fragmenter class.</p>
 <p>Standard constructor for molecule fragmentation.</p>
@@ -4741,7 +4741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.fragmenter.open_ring">
-<span class="sig-name descname"><span class="pre">open_ring</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/fragmenter.py#L297-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.open_ring" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">open_ring</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/fragmenter.py#L297-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.fragmenter.open_ring" title="Link to this definition"></a></dt>
 <dd><p>Open a ring using OpenBabel’s local opt. Given a molecule graph and a bond,
 convert the molecule graph into an OpenBabel molecule, remove
 the given bond, perform the local opt with the number of steps determined by
@@ -4755,7 +4755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Determine functional groups present in a Molecule.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FunctionalGroupExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L27-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FunctionalGroupExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L27-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class is used to algorithmically parse a molecule (represented by an
 instance of pymatgen.analysis.graphs.MoleculeGraph) and determine arbitrary
@@ -4773,7 +4773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups">
-<span class="sig-name descname"><span class="pre">categorize_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">groups</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L323-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">categorize_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">groups</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L323-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.categorize_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Determine classes of functional groups present in a set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4789,7 +4789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups">
-<span class="sig-name descname"><span class="pre">get_all_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">catch_basic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L296-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">catch_basic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L296-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_all_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Identify all functional groups (or all within a certain subset) in the
 molecule, combining the methods described above.</p>
 <dl class="field-list simple">
@@ -4813,7 +4813,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups">
-<span class="sig-name descname"><span class="pre">get_basic_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L229-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_basic_functional_groups</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func_groups</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L229-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_basic_functional_groups" title="Link to this definition"></a></dt>
 <dd><p>Identify functional groups that cannot be identified by the Ertl method
 of get_special_carbon and get_heteroatoms, such as benzene rings, methyl
 groups, and ethyl groups.</p>
@@ -4833,7 +4833,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms">
-<span class="sig-name descname"><span class="pre">get_heteroatoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L97-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heteroatoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L97-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_heteroatoms" title="Link to this definition"></a></dt>
 <dd><p>Identify non-H, non-C atoms in the MoleculeGraph, returning a list of
 their node indices.</p>
 <dl class="field-list simple">
@@ -4851,7 +4851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon">
-<span class="sig-name descname"><span class="pre">get_special_carbon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L120-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_special_carbon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L120-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.get_special_carbon" title="Link to this definition"></a></dt>
 <dd><p>Identify Carbon atoms in the MoleculeGraph that fit the characteristics
 defined Ertl (2017), returning a list of their node indices.</p>
 <dl class="simple">
@@ -4877,7 +4877,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms">
-<span class="sig-name descname"><span class="pre">link_marked_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/functional_groups.py#L195-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">link_marked_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/functional_groups.py#L195-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.functional_groups.FunctionalGroupExtractor.link_marked_atoms" title="Link to this definition"></a></dt>
 <dd><p>Take a list of marked “interesting” atoms (heteroatoms, special carbons)
 and attempt to connect them, returning a list of disjoint groups of
 special atoms (and their connected hydrogens).</p>
@@ -4900,36 +4900,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for graph representations of crystals and molecules.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L60-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConnectedSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L60-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of ConnectedSite(site, jimage, index, weight, dist)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.dist">
-<span class="sig-name descname"><span class="pre">dist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.dist" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.index">
-<span class="sig-name descname"><span class="pre">index</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">index</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.index" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.jimage">
-<span class="sig-name descname"><span class="pre">jimage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.jimage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jimage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.jimage" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.site">
-<span class="sig-name descname"><span class="pre">site</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.site" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.ConnectedSite.weight">
-<span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.weight" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.ConnectedSite.weight" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
@@ -4937,7 +4937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MolGraphSplitError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolGraphSplitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1542-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MolGraphSplitError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolGraphSplitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1542-L1546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MolGraphSplitError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Raised when a molecule graph is failed to split into two disconnected
 subgraphs.</p>
@@ -4945,7 +4945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1549-L2865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1549-L2865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is a class for annotating a Molecule with
 bond information, stored in the form of a graph. A “bond” does
@@ -4974,7 +4974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.add_edge">
-<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1784-L1835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.add_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1784-L1835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.add_edge" title="Link to this definition"></a></dt>
 <dd><p>Add edge to graph.</p>
 <p>Since physically a ‘bond’ (or other connection
 between sites) doesn’t have a direction, from_index,
@@ -4999,7 +4999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.alter_edge">
-<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1913-L1944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.alter_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1913-L1944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.alter_edge" title="Link to this definition"></a></dt>
 <dd><p>Alters either the weight or the edge_properties of
 an edge in the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5022,7 +5022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2652-L2661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2652-L2661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.as_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Molecule except
 with using <cite>to_dict_of_dicts</cite> from NetworkX
 to store graph information.</p>
@@ -5030,7 +5030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.break_edge">
-<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1946-L1974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.break_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1946-L1974"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.break_edge" title="Link to this definition"></a></dt>
 <dd><p>Remove an edge from the MoleculeGraph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5047,14 +5047,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments">
-<span class="sig-name descname"><span class="pre">build_unique_fragments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2113-L2179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_unique_fragments</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2113-L2179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.build_unique_fragments" title="Link to this definition"></a></dt>
 <dd><p>Find all possible fragment combinations of the MoleculeGraphs (in other
 words, all connected induced subgraphs).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2802-L2865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2802-L2865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.diff" title="Link to this definition"></a></dt>
 <dd><p>Compares two MoleculeGraphs. Returns dict with
 keys ‘self’, ‘other’, ‘both’ with edges that are
 present in only one MoleculeGraph (‘self’ and
@@ -5084,7 +5084,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file">
-<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2485-L2650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2485-L2650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
 <dd><p>Draws graph using GraphViz.</p>
 <p>The networkx graph object itself can also be drawn
 with networkx’s in-built graph drawing methods, but
@@ -5124,19 +5124,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_name" title="Link to this definition"></a></dt>
 <dd><p>Name of the edge weight property of graph</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.edge_weight_unit" title="Link to this definition"></a></dt>
 <dd><p>Units of the edge weight property of graph</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.find_rings">
-<span class="sig-name descname"><span class="pre">find_rings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">including</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2382-L2428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.find_rings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_rings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">including</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2382-L2428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.find_rings" title="Link to this definition"></a></dt>
 <dd><p>Find ring structures in the MoleculeGraph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5164,7 +5164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2663-L2671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2663-L2671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Molecule except
 restoring graphs using <cite>from_dict_of_dicts</cite>
 from NetworkX to restore graph information.</p>
@@ -5172,7 +5172,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1648-L1690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1648-L1690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using pre-existing or pre-defined edges
 with optional edge parameters.</p>
 <dl class="field-list simple">
@@ -5193,7 +5193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1603-L1641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1603-L1641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_empty_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, returns a MoleculeGraph
 object with an empty graph (no edges, only nodes defined
 that correspond to Sites in Molecule).</p>
@@ -5216,7 +5216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1697-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1697-L1762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using a strategy
 from pymatgen.analysis.local_env.</p>
 <blockquote>
@@ -5235,7 +5235,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites">
-<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2430-L2469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2430-L2469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_connected_sites" title="Link to this definition"></a></dt>
 <dd><p>Get a named tuple of neighbors of site n:
 periodic_site, jimage, index, weight.
 Index is the index of the corresponding site
@@ -5253,7 +5253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site">
-<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2471-L2483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2471-L2483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get the number of neighbors of site n.
 In graph terms, simply returns degree
 of node corresponding to site n.</p>
@@ -5272,7 +5272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments">
-<span class="sig-name descname"><span class="pre">get_disconnected_fragments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">return_index_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1991-L2058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_disconnected_fragments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">return_index_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1991-L2058"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.get_disconnected_fragments" title="Link to this definition"></a></dt>
 <dd><p>Determine if the MoleculeGraph is connected. If it is not, separate the
 MoleculeGraph into different MoleculeGraphs, where each resulting MoleculeGraph is
 a disconnected subgraph of the original. Currently, this function naively assigns
@@ -5298,7 +5298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.insert_node">
-<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1837-L1894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.insert_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1837-L1894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.insert_node" title="Link to this definition"></a></dt>
 <dd><p>A wrapper around Molecule.insert(), which also incorporates the new
 site into the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5324,7 +5324,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to">
-<span class="sig-name descname"><span class="pre">isomorphic_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2782-L2800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isomorphic_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2782-L2800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.isomorphic_to" title="Link to this definition"></a></dt>
 <dd><p>Checks if the graphs of two MoleculeGraphs are isomorphic to one
 another. In order to prevent problems with misdirected edges, both
 graphs are converted into undirected nx.Graph objects.</p>
@@ -5340,13 +5340,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.name" title="Link to this definition"></a></dt>
 <dd><p>Name of graph</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.remove_nodes">
-<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1976-L1989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.remove_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1976-L1989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.remove_nodes" title="Link to this definition"></a></dt>
 <dd><p>A wrapper for Molecule.remove_sites().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5357,7 +5357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.replace_group">
-<span class="sig-name descname"><span class="pre">replace_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2295-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.replace_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2295-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.replace_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Molecule.substitute and MoleculeGraph.substitute_group
 to replace a functional group in self.molecule with a functional group.
 This method also amends self.graph to incorporate the new functional
@@ -5398,14 +5398,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes">
-<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1896-L1911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1896-L1911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.set_node_attributes" title="Link to this definition"></a></dt>
 <dd><p>Replicates molecule site properties (specie, coords, etc.) in the
 MoleculeGraph.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2723-L2753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2723-L2753"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.sort" title="Link to this definition"></a></dt>
 <dd><p>Same as Molecule.sort(). Also remaps nodes in graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5419,7 +5419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs">
-<span class="sig-name descname"><span class="pre">split_molecule_subgraphs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2060-L2111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">split_molecule_subgraphs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2060-L2111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.split_molecule_subgraphs" title="Link to this definition"></a></dt>
 <dd><p>Split MoleculeGraph into two or more MoleculeGraphs by
 breaking a set of bonds. This function uses
 MoleculeGraph.break_edge repeatedly to create
@@ -5458,7 +5458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.substitute_group">
-<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L2181-L2293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.substitute_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L2181-L2293"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.substitute_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Molecule.substitute to replace an atom in self.molecule
 with a functional group. This method also amends self.graph to
 incorporate the new functional group.</p>
@@ -5507,24 +5507,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L118-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureGraph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L118-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is a class for annotating a Structure with bond information, stored in the form
 of a graph. A “bond” does not necessarily have to be a chemical bond, but can store
@@ -5552,7 +5552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.add_edge">
-<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L329-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.add_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_duplicates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L329-L456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.add_edge" title="Link to this definition"></a></dt>
 <dd><p>Add edge to graph.</p>
 <p>Since physically a ‘bond’ (or other connection
 between sites) doesn’t have a direction, from_index,
@@ -5580,7 +5580,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.alter_edge">
-<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L539-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.alter_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alter_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L539-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.alter_edge" title="Link to this definition"></a></dt>
 <dd><p>Alters either the weight or the edge_properties of
 an edge in the StructureGraph.</p>
 <dl class="field-list simple">
@@ -5604,7 +5604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1066-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1066-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.as_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Structure except
 with using <cite>to_dict_of_dicts</cite> from NetworkX
 to store graph information.</p>
@@ -5612,7 +5612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.break_edge">
-<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L585-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.break_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L585-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.break_edge" title="Link to this definition"></a></dt>
 <dd><p>Remove an edge from the StructureGraph. If no image is given, this method will fail.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5630,7 +5630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1395-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1395-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.diff" title="Link to this definition"></a></dt>
 <dd><p>Compares two StructureGraphs. Returns dict with
 keys ‘self’, ‘other’, ‘both’ with edges that are
 present in only one StructureGraph (‘self’ and
@@ -5661,7 +5661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file">
-<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L816-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_graph_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'graph'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_unconnected_nodes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_image_edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'VESTA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_dot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'fdp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L816-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.draw_graph_to_file" title="Link to this definition"></a></dt>
 <dd><p>Draws graph using GraphViz.</p>
 <p>The networkx graph object itself can also be drawn
 with networkx’s in-built graph drawing methods, but
@@ -5700,26 +5700,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.edge_weight_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_name" title="Link to this definition"></a></dt>
 <dd><p>Name of the edge weight property of graph</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.edge_weight_unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge_weight_unit</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.edge_weight_unit" title="Link to this definition"></a></dt>
 <dd><p>Units of the edge weight property of graph</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1079-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1079-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_dict" title="Link to this definition"></a></dt>
 <dd><p>As in pymatgen.core.Structure except restoring graphs using from_dict_of_dicts
 from NetworkX to restore graph information.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L213-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L213-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_edges" title="Link to this definition"></a></dt>
 <dd><p>Constructor for MoleculeGraph, using pre-existing or pre-defined edges
 with optional edge parameters.</p>
 <dl class="field-list simple">
@@ -5741,7 +5741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L164-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bonds'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_weight_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L164-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_empty_graph" title="Link to this definition"></a></dt>
 <dd><p>Constructor for an empty StructureGraph, i.e. no edges, containing only nodes corresponding
 to sites in Structure.</p>
 <dl class="field-list simple">
@@ -5768,7 +5768,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><span class="pre">NearNeighbors</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L272-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><span class="pre">NearNeighbors</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L272-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.from_local_env_strategy" title="Link to this definition"></a></dt>
 <dd><p>Constructor for StructureGraph, using a strategy
 from pymatgen.analysis.local_env.</p>
 <dl class="field-list simple">
@@ -5785,7 +5785,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_connected_sites">
-<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.graphs.ConnectedSite" title="pymatgen.analysis.graphs.ConnectedSite"><span class="pre">ConnectedSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L751-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_connected_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connected_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.graphs.ConnectedSite" title="pymatgen.analysis.graphs.ConnectedSite"><span class="pre">ConnectedSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L751-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_connected_sites" title="Link to this definition"></a></dt>
 <dd><p>Get a named tuple of neighbors of site n:
 periodic_site, jimage, index, weight.
 Index is the index of the corresponding site
@@ -5807,7 +5807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site">
-<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L803-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coordination_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L803-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_coordination_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get the number of neighbors of site n. In graph terms,
 simply returns degree of node corresponding to site n.</p>
 <dl class="field-list simple">
@@ -5825,7 +5825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules">
-<span class="sig-name descname"><span class="pre">get_subgraphs_as_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1460-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_subgraphs_as_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1460-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.get_subgraphs_as_molecules" title="Link to this definition"></a></dt>
 <dd><p>Retrieve subgraphs as molecules, useful for extracting
 molecules from periodic crystals.</p>
 <p>Will only return unique molecules, not any duplicates
@@ -5848,7 +5848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.insert_node">
-<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L458-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.insert_node" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L458-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.insert_node" title="Link to this definition"></a></dt>
 <dd><p>A wrapper around Molecule.insert(), which also incorporates the new
 site into the MoleculeGraph.</p>
 <dl class="field-list simple">
@@ -5879,13 +5879,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.name" title="Link to this definition"></a></dt>
 <dd><p>Name of graph</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.remove_nodes">
-<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L630-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.remove_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L630-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.remove_nodes" title="Link to this definition"></a></dt>
 <dd><p>A wrapper for Molecule.remove_sites().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5897,14 +5897,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.set_node_attributes">
-<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L523-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.set_node_attributes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_node_attributes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L523-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.set_node_attributes" title="Link to this definition"></a></dt>
 <dd><p>Get each node a “specie” and a “coords” attribute, updated with the
 current species and coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1337-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1337-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.sort" title="Link to this definition"></a></dt>
 <dd><p>Same as Structure.sort(). Also remaps nodes in graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5918,7 +5918,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.substitute_group">
-<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L646-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.substitute_group" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_grp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">graph_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategy_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L646-L749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.substitute_group" title="Link to this definition"></a></dt>
 <dd><p>Builds off of Structure.substitute to replace an atom in self.structure
 with a functional group. This method also amends self.graph to
 incorporate the new functional group.</p>
@@ -5967,7 +5967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_and_weights_of_connections</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_and_weights_of_connections</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_and_weights_of_connections" title="Link to this definition"></a></dt>
 <dd><p>Extract a dictionary summarizing the types and weights
 of edges in the graph.</p>
 <dl class="field-list simple">
@@ -5982,7 +5982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments">
-<span class="sig-name descname"><span class="pre">types_of_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/graphs.py#L1026-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types_of_coordination_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/graphs.py#L1026-L1064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.types_of_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>Extract information on the different co-ordination environments
 present in the graph.</p>
 <dl class="field-list simple">
@@ -5997,7 +5997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.weight_statistics">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight_statistics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.weight_statistics" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight_statistics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/graphs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.weight_statistics" title="Link to this definition"></a></dt>
 <dd><p>Extract a statistical summary of edge weights present in
 the graph.</p>
 <dl class="field-list simple">
@@ -6010,17 +6010,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6042,7 +6042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 solids, with or without an open element (e.g., flowing O2).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L587-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L586-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="pymatgen.analysis.interface_reactions.InterfacialReactivity"><code class="xref py py-class docutils literal notranslate"><span class="pre">InterfacialReactivity</span></code></a></p>
 <p>Extends upon InterfacialReactivity to allow for modelling possible reactions
 at the interface between two solids in the presence of an open element. The
@@ -6076,7 +6076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy">
-<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L655-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L654-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
 <dd><p>Generate the opposite number of energy above grand potential
 convex hull for both reactants.</p>
 <dl class="field-list simple">
@@ -6090,7 +6090,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L38-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L38-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Model an interface between two solids and its possible reactions.
 The two reactants are provided as Composition objects (c1 and c2), along with the
@@ -6126,12 +6126,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL">
-<span class="sig-name descname"><span class="pre">EV_TO_KJ_PER_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96.4853</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">EV_TO_KJ_PER_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96.4853</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.EV_TO_KJ_PER_MOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L513-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L512-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
 <dd><p>Get the normalized correction term Δμ for chemical potential of a gas
 phase consisting of element at given temperature and pressure,
 referenced to that in the standard state (T_std = 298.15 K,
@@ -6155,7 +6155,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio">
-<span class="sig-name descname"><span class="pre">get_critical_original_kink_ratio</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L227-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_original_kink_ratio</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L227-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_critical_original_kink_ratio" title="Link to this definition"></a></dt>
 <dd><p>Get a list of molar mixing ratio for each kink between ORIGINAL
 (instead of processed) reactant compositions. This is the
 same list as mixing ratio obtained from get_kinks method
@@ -6170,14 +6170,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe">
-<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L211-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L211-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Get a pandas DataFrame representation of the data produced by the
 get_kinks() method.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks">
-<span class="sig-name descname"><span class="pre">get_kinks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><span class="pre">Reaction</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L135-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kinks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><span class="pre">Reaction</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L135-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_kinks" title="Link to this definition"></a></dt>
 <dd><p>Find all the kinks in mixing ratio where reaction products changes
 along the tie-line of composition self.c1 and composition self.c2.</p>
 <dl class="field-list simple">
@@ -6193,7 +6193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.labels" title="Link to this definition"></a></dt>
 <dd><p>A dictionary containing kink information:
 {index: ‘x= mixing_ratio energy= reaction_energy reaction_equation’}.
 e.g. {1: ‘x= 0 energy = 0 Mn -&gt; Mn’,</p>
@@ -6205,14 +6205,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">minimum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.minimum" title="Link to this definition"></a></dt>
 <dd><p>The minimum reaction energy E_min and corresponding mixing ratio x_min
 as tuple[float, float]: (x_min, E_min).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interface_reactions.py#L191-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L191-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.plot" title="Link to this definition"></a></dt>
 <dd><p>Plots reaction energy as a function of mixing ratio x in self.c1 - self.c2 tie line.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6227,7 +6227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.products">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.products" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interface_reactions.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.products" title="Link to this definition"></a></dt>
 <dd><p>List of formulas of potential products. e.g. [‘Li’,’O2’,’Mn’].</p>
 </dd></dl>
 
@@ -6241,7 +6241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 of single sites in molecules and structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3501-L3569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3504-L3572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6259,7 +6259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3536-L3569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3539-L3572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6285,7 +6285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6297,7 +6297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6311,7 +6311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3350-L3417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3353-L3420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6329,7 +6329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3385-L3417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3388-L3420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6354,7 +6354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6366,7 +6366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6380,7 +6380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3425-L3493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3428-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6398,7 +6398,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3460-L3493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3463-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6424,7 +6424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6436,7 +6436,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6450,7 +6450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_real">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3572-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3575-L3577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="pymatgen.analysis.local_env.BrunnerNNReal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6466,7 +6466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_reciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3420-L3422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3423-L3425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="pymatgen.analysis.local_env.BrunnerNNReciprocal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReciprocal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6482,7 +6482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_relative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3496-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3499-L3501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="pymatgen.analysis.local_env.BrunnerNNRelative"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNRelative</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6498,7 +6498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1553-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBondNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1553-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using built-in
 pymatgen.Molecule CovalentBond functionality.</p>
@@ -6515,7 +6515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -6528,7 +6528,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1636-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1636-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor class.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6550,7 +6550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1599-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1599-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -6569,7 +6569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1662-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1662-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -6604,7 +6604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6616,7 +6616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CovalentBondNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CovalentBondNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6630,7 +6630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4264-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4267-L4357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Performs a topological analysis using critic2 to obtain neighbor information, using a
 sum of atomic charge densities. If an actual charge density is available (e.g. from a
@@ -6638,7 +6638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Init for Critic2NN.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -6651,7 +6651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4304-L4330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4307-L4333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -6670,7 +6670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4332-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4335-L4357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6695,7 +6695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6707,7 +6707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6721,7 +6721,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3751-L4091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3754-L4094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This is a custom near-neighbor method intended for use in all kinds of periodic structures
 (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the
@@ -6774,24 +6774,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3765-L3768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3768-L3771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo">
-<span class="sig-name descname"><span class="pre">all_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.all_nninfo" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo">
-<span class="sig-name descname"><span class="pre">cn_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cn_nninfo</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_nninfo" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights">
-<span class="sig-name descname"><span class="pre">cn_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cn_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData.cn_weights" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -6799,7 +6799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3998-L4023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4001-L4026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6829,7 +6829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4025-L4042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4028-L4045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6853,7 +6853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_data">
-<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3867-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3870-L3999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
 <dd><p>The main logic of the method to compute near neighbor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6879,7 +6879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3832-L3865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3835-L3868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6907,7 +6907,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -6919,7 +6919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -6931,7 +6931,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.transform_to_length">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4073-L4091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4076-L4094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
 <dd><p>Given NNData, transforms data to the specified fingerprint length</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6947,7 +6947,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4153-L4261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4156-L4264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>A basic NN class using a dictionary of fixed cut-off distances.
 Only pairs of elements listed in the cut-off dictionary are considered
@@ -6974,7 +6974,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 :type e.g. {: ‘Fe2+’, ‘O2-’</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -6987,7 +6987,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.from_preset">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4211-L4227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4214-L4230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
 <dd><p>Initialize a CutOffDictNN according to a preset set of cutoffs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7002,7 +7002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4229-L4261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4232-L4264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7027,7 +7027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7039,7 +7039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7053,7 +7053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3577-L3689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3580-L3692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determines the average effective coordination number for each cation in a
 given structure using Hoppe’s algorithm.</p>
@@ -7076,7 +7076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7089,7 +7089,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L3636-L3689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3639-L3692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7115,7 +7115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7127,7 +7127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7141,7 +7141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1038-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsayevNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1038-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.VoronoiNN" title="pymatgen.analysis.local_env.VoronoiNN"><code class="xref py py-class docutils literal notranslate"><span class="pre">VoronoiNN</span></code></a></p>
 <p>Uses the algorithm defined in 10.1038/ncomms15679.</p>
 <p>Sites are considered neighbors if (i) they share a Voronoi facet and (ii) the
@@ -7162,7 +7162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1097-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1097-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -7176,7 +7176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.IsayevNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1074-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1074-L1095"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.IsayevNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor site information.</p>
 <p>Gets the associated image locations and weights of the site with index n
 in structure using Voronoi decomposition and distance cutoff.</p>
@@ -7206,7 +7206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1183-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JmolNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.45</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_bond_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1183-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using an emulation
 of Jmol’s default autoBond() algorithm. This version of the algorithm
@@ -7226,7 +7226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7239,7 +7239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_max_bond_distance">
-<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1244-L1255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_bond_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1_sym</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2_sym</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1244-L1255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_max_bond_distance" title="Link to this definition"></a></dt>
 <dd><p>Use Jmol algorithm to determine bond length from atomic parameters</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7259,7 +7259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1257-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1257-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the bond identification
 algorithm underlying Jmol.</p>
@@ -7287,7 +7287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7299,7 +7299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.JmolNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.JmolNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7313,7 +7313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2122-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2122-L3350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class permits the calculation of various types of local
 structure order parameters.</p>
@@ -7450,7 +7450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms">
-<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2365-L2399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_trigonometric_terms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2365-L2399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.compute_trigonometric_terms" title="Link to this definition"></a></dt>
 <dd><p>Compute trigonometric terms that are required to calculate
 bond orientational order parameters using internal variables.</p>
 <dl class="field-list simple">
@@ -7474,7 +7474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters">
-<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2774-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2774-L3350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Compute all order parameters of site n.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7530,7 +7530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters">
-<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2754-L2772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2754-L2772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_parameters" title="Link to this definition"></a></dt>
 <dd><p>Get list of floats that represents
 the parameters associated
 with calculation of the order
@@ -7553,7 +7553,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q2">
-<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2401-L2464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2401-L2464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q2" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=2. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7581,7 +7581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q4">
-<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2466-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2466-L2570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q4" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=4. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7609,7 +7609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_q6">
-<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2572-L2737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_q6</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thetas</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2572-L2737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_q6" title="Link to this definition"></a></dt>
 <dd><p>Calculates the value of the bond orientational order parameter of
 weight l=6. If the function is called with non-empty lists of
 polar and azimuthal angles the corresponding trigonometric terms
@@ -7637,7 +7637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_type">
-<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2739-L2752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2739-L2752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_type" title="Link to this definition"></a></dt>
 <dd><p>Get type of order parameter at the index provided and
 represented by a short string.</p>
 <dl class="field-list simple">
@@ -7656,14 +7656,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">last_nneigh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">last_nneigh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.last_nneigh" title="Link to this definition"></a></dt>
 <dd><p>Number of neighbors encountered during the most recent order parameter calculation.
 A value of -1 indicates that no such calculation has yet been performed for this instance.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.num_ops">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.num_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.num_ops" title="Link to this definition"></a></dt>
 <dd><p>Number of different order parameters that are targeted to be calculated.</p>
 </dd></dl>
 
@@ -7671,7 +7671,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1300-L1390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumDistanceNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">get_all_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1300-L1390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 nearest neighbor(s) at distance, d_min, plus all neighbors
@@ -7691,7 +7691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7704,7 +7704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1347-L1390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1347-L1390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest neighbor
 distance-based method.</p>
@@ -7731,7 +7731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7743,7 +7743,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumDistanceNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7757,7 +7757,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1701-L1792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumOKeeffeNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1701-L1792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_OKeffee, plus some
@@ -7776,7 +7776,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7789,7 +7789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1746-L1792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1746-L1792"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with O’Keeffe parameters.</p>
@@ -7817,7 +7817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7829,7 +7829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumOKeeffeNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7843,7 +7843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1795-L1869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MinimumVIRENN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1795-L1869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and coordination number using the
 neighbor(s) at closest relative distance, d_min_VIRE, plus some
@@ -7862,7 +7862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1831-L1869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1831-L1869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n using the closest relative
 neighbor distance-based method with VIRE atomic/ionic radii.</p>
@@ -7890,7 +7890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -7902,7 +7902,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.MinimumVIRENN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -7916,13 +7916,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L241-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NearNeighbors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L241-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base class to determine near neighbors that typically include nearest
 neighbors and others that are within some tolerable distance.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -7935,7 +7935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L402-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L402-L412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get a listing of all neighbors for all sites in a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7953,7 +7953,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L582-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L582-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7982,7 +7982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_disorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'take_majority_strict'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_majority_drop'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'take_max_species'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'error'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'take_majority_strict'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8010,7 +8010,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L312-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L312-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8034,7 +8034,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters">
-<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L628-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_local_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L628-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_local_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Calculate those local structure order parameters for
 the given site whose ideal CN corresponds to the
 underlying motif (e.g., CN=4, then calculate the
@@ -8062,7 +8062,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn">
-<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L342-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L342-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn" title="Link to this definition"></a></dt>
 <dd><p>Get near neighbors of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8083,7 +8083,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_images">
-<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L368-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_images</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L368-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_images" title="Link to this definition"></a></dt>
 <dd><p>Get image location of all near neighbors of site with index n in
 structure.</p>
 <dl class="field-list simple">
@@ -8109,7 +8109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L383-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L383-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n.</p>
 <dl class="field-list simple">
@@ -8139,7 +8139,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L414-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L414-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8174,7 +8174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites">
-<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L355-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_weights_of_nn_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L355-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.get_weights_of_nn_sites" title="Link to this definition"></a></dt>
 <dd><p>Get weight associated with each near neighbor of site with
 index n in structure.</p>
 <dl class="field-list simple">
@@ -8195,7 +8195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8207,7 +8207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.NearNeighbors.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.NearNeighbors.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8221,7 +8221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1393-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OpenBabelNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1393-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine near-neighbor sites and bond orders using OpenBabel API.</p>
 <p>NOTE: This strategy is only appropriate for molecules, and not for
@@ -8236,7 +8236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">extend_structure_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.extend_structure_molecules" title="Link to this definition"></a></dt>
 <dd><p>Do Molecules need to be converted to Structures to use
 this NearNeighbors class? Note: this property is not defined for classes
 for which molecules_allowed is False.</p>
@@ -8249,7 +8249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1489-L1512"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1489-L1512"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a MoleculeGraph object using this NearNeighbor
 class. Requires the optional dependency networkx
 (pip install networkx).</p>
@@ -8273,7 +8273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1440-L1487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1440-L1487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites and weights (orders) of bonds for a given
 atom.</p>
 <dl class="field-list simple">
@@ -8295,7 +8295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info">
-<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1514-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_shell_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_idx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shell</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1514-L1550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.get_nn_shell_info" title="Link to this definition"></a></dt>
 <dd><p>Get a certain nearest neighbor shell for a certain site.</p>
 <p>Determines all non-backtracking paths through the neighbor network
 computed by <cite>get_nn_info</cite>. The weight is determined by multiplying
@@ -8330,7 +8330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8342,7 +8342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.OpenBabelNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.OpenBabelNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8356,7 +8356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L66-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ValenceIonicRadiusEvaluator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L66-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Computes site valences and ionic radii for a structure using bond valence
 analyzer.</p>
@@ -8367,19 +8367,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.radii" title="Link to this definition"></a></dt>
 <dd><p>List of ionic radii of elements in the order of sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.structure" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state decorated structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valences</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valences</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.ValenceIonicRadiusEvaluator.valences" title="Link to this definition"></a></dt>
 <dd><p>List of oxidation states of elements in the order of sites.</p>
 </dd></dl>
 
@@ -8387,7 +8387,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L666-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">targets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">13.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_pathological</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'solid_angle'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_nn_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compute_adj_neighbors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L666-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Uses a Voronoi algorithm to determine near neighbors for each site in a
 structure.</p>
@@ -8410,7 +8410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info">
-<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L991-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L991-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_nn_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – input structure.</p>
@@ -8423,7 +8423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L777-L839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L777-L839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_all_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get the Voronoi polyhedra for all site in a simulation cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8453,7 +8453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L971-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L971-L989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure
 using Voronoi decomposition.</p>
@@ -8480,7 +8480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra">
-<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L723-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_polyhedra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L723-L775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.get_voronoi_polyhedra" title="Link to this definition"></a></dt>
 <dd><p>Get a weighted polyhedra around a site.</p>
 <p>See ref: A Proposed Rigorous Definition of Coordination Number,
 M. O’Keeffe, Acta Cryst. (1979). A35, 772-775</p>
@@ -8516,7 +8516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Molecule
 objects?</p>
 <dl class="field-list simple">
@@ -8528,7 +8528,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.VoronoiNN.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/local_env.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.VoronoiNN.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>can this NearNeighbors class be used with Structure
 objects?</p>
 <dl class="field-list simple">
@@ -8542,7 +8542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_neighbors_of_site_with_index">
-<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2005-L2033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_of_site_with_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2005-L2033"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_neighbors_of_site_with_index" title="Link to this definition"></a></dt>
 <dd><p>Get the neighbors of a given site using a specific neighbor-finding method.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8566,7 +8566,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_distance_prediction">
-<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1979-L2002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_distance_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1979-L2002"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_distance_prediction" title="Link to this definition"></a></dt>
 <dd><p>Get an estimate of the bond valence parameter (bond length) using
 the derived parameters from ‘Atoms Sizes and Bond Lengths in Molecules
 and Crystals’ (O’Keeffe &amp; Brese, 1991). The estimate is based on two
@@ -8589,7 +8589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.get_okeeffe_params">
-<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1957-L1976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_okeeffe_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1957-L1976"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.get_okeeffe_params" title="Link to this definition"></a></dt>
 <dd><p>Get the elemental parameters related to atom size and electronegativity which are
 used for estimating bond-valence parameters (bond length) of pairs of atoms on the
 basis of data provided in ‘Atoms Sizes and Bond Lengths in Molecules and Crystals’
@@ -8609,7 +8609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.gramschmidt">
-<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2104-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gramschmidt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2104-L2119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.gramschmidt" title="Link to this definition"></a></dt>
 <dd><p>Get that part of the first input vector
 that is orthogonal to the second input vector.
 The output vector is not normalized.</p>
@@ -8625,7 +8625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.metal_edge_extender">
-<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4382-L4454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4385-L4457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed coordinate bond edges for metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8661,7 +8661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.oxygen_edge_extender">
-<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L4357-L4379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4360-L4382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed O-C or O-H bonds. This is particularly
 important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+.
 See <a class="reference external" href="https://github.com/materialsproject/pymatgen/pull/2903">https://github.com/materialsproject/pymatgen/pull/2903</a> for details.</p>
@@ -8680,7 +8680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.site_is_of_motif_type">
-<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L2036-L2101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_is_of_motif_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">approach</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'min_dist'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2036-L2101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.site_is_of_motif_type" title="Link to this definition"></a></dt>
 <dd><p>Get the motif type of the site with index n in structure struct;
 currently featuring “tetrahedral”, “octahedral”, “bcc”, and “cp”
 (close-packed: fcc and hcp) as well as “square pyramidal” and
@@ -8715,7 +8715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1904-L1937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1904-L1937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the
 center.</p>
 <dl class="field-list simple">
@@ -8733,7 +8733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.vol_tetra">
-<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/local_env.py#L1940-L1954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_tetra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vt1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vt4</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L1940-L1954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.vol_tetra" title="Link to this definition"></a></dt>
 <dd><p>Calculate the volume of a tetrahedron, given the four vertices of vt1,
 vt2, vt3 and vt4.</p>
 <dl class="field-list simple">
@@ -8766,14 +8766,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 you can find at <a class="reference external" href="https://github.com/charnley/rmsd">https://github.com/charnley/rmsd</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L48-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L48-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract molecular atom order mapping class. A mapping will be able to
 find the uniform atom order of two molecules that can pair the
 geometrically equivalent atoms.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L86-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L86-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -8786,7 +8786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L73-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L73-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Defines a hash for molecules. This allows molecules to be grouped
 efficiently for comparison.</p>
 <dl class="field-list simple">
@@ -8801,7 +8801,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L55-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><p>Pair the geometrically equivalent atoms of the molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8831,7 +8831,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BruteForceOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L827-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BruteForceOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L827-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>Finding the best match between molecules by selecting molecule order
 with the smallest RMSD from all the possible order combinations.</p>
@@ -8846,7 +8846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L905-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L905-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <p>A <cite>ValueError</cite> will be raised when the total number of possible combinations
 become unfeasible (more than a million combinations).</p>
@@ -8869,7 +8869,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L836-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_warning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L836-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds the order of
 atoms which belongs to the best match.</p>
 <p>A <cite>ValueError</cite> will be raised when the total number of possible combinations
@@ -8895,7 +8895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L927-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L927-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.BruteForceOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate all the possible permutations of atom order. To achieve better
 performance all the cases where the atoms are different has been ignored.</p>
 </dd></dl>
@@ -8904,7 +8904,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GeneticOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1150-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GeneticOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1150-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>This method was inspired by genetic algorithms and tries to match molecules
 based on their already matched fragments.</p>
@@ -8933,7 +8933,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1210-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1210-L1236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform all of the matched <cite>p</cite> molecule
 according to the given <cite>threshold</cite>.</p>
 <dl class="field-list simple">
@@ -8956,7 +8956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1185-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1185-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds all of the
 possible atomic orders according to the <cite>threshold</cite>.</p>
 <dl class="field-list simple">
@@ -8977,7 +8977,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations">
-<span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1238-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1238-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.GeneticOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate all of possible permutations of atom order according the threshold.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8993,7 +8993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HungarianOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L938-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HungarianOrderMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L938-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="pymatgen.analysis.molecule_matcher.KabschMatcher"><code class="xref py py-class docutils literal notranslate"><span class="pre">KabschMatcher</span></code></a></p>
 <p>Pre-align the molecules based on their principal inertia
 axis and then re-orders the input atom list using the Hungarian method.</p>
@@ -9009,7 +9009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1001-L1018"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1001-L1018"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Order, rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9027,7 +9027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_principal_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1091-L1117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_principal_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1091-L1117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.get_principal_axis" title="Link to this definition"></a></dt>
 <dd><p>Get the molecule’s principal axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9044,7 +9044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L949-L999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L949-L999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Similar as <cite>KabschMatcher.match</cite> but this method also finds the order of
 atoms which belongs to the best match.</p>
 <dl class="field-list simple">
@@ -9065,7 +9065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1020-L1089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">permutations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_centroid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q_weights</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1020-L1089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.permutations" title="Link to this definition"></a></dt>
 <dd><p>Generate two possible permutations of atom order. This method uses the principle component
 of the inertia tensor to pre-align the molecules and hungarian method to determine the order.
 There are always two possible permutation depending on the way to pre-aligning the molecules.</p>
@@ -9088,7 +9088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L1119-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L1119-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.HungarianOrderMatcher.rotation_matrix_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the rotation matrix that rotates v1 onto v2 using
 Rodrigues’ rotation formula.</p>
 <p>See more: <a class="reference external" href="https://math.stackexchange.com/a/476311">https://math.stackexchange.com/a/476311</a></p>
@@ -9109,7 +9109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InchiMolAtomMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L200-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InchiMolAtomMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L200-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractMolAtomMapper</span></code></a></p>
 <p>Pair atoms by inchi labels.</p>
 <dl class="field-list simple">
@@ -9119,13 +9119,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L211-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L211-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L220-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L220-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -9138,13 +9138,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash">
-<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L559-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L559-L562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Return inchi as molecular hash.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels">
-<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L515-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L515-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.InchiMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -9162,18 +9162,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsomorphismMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L110-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IsomorphismMolAtomMapper</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L110-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper" title="pymatgen.analysis.molecule_matcher.AbstractMolAtomMapper"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractMolAtomMapper</span></code></a></p>
 <p>Pair atoms by isomorphism permutations in the OpenBabel::OBAlign class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L180-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L188-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L188-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9186,13 +9186,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash">
-<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L171-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L171-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.get_molecule_hash" title="Link to this definition"></a></dt>
 <dd><p>Return inchi as molecular hash.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels">
-<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L113-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniform_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L113-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.IsomorphismMolAtomMapper.uniform_labels" title="Link to this definition"></a></dt>
 <dd><p>Pair the geometrically equivalent atoms of the molecules.
 Calculate RMSD on all possible isomorphism mappings and return mapping
 with the least RMSD.</p>
@@ -9224,7 +9224,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KabschMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L715-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KabschMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L715-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Molecule matcher using Kabsch algorithm.</p>
 <p>The Kabsch algorithm capable aligning two molecules by finding the parameters
@@ -9241,7 +9241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L775-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L775-L793"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Rotate and transform <cite>p</cite> molecule according to the best match.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9259,7 +9259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kabsch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Q</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L795-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kabsch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Q</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L795-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.kabsch" title="Link to this definition"></a></dt>
 <dd><p>The Kabsch algorithm is a method for calculating the optimal rotation matrix
 that minimizes the root mean squared deviation (RMSD) between two paired sets of points
 P and Q, centered around the their centroid.</p>
@@ -9284,7 +9284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.KabschMatcher.match">
-<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L735-L773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.match" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">match</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L735-L773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.KabschMatcher.match" title="Link to this definition"></a></dt>
 <dd><p>Using the Kabsch algorithm the alignment of two molecules (P, Q)
 happens in three steps:
 - translate the P and Q into their centroid
@@ -9314,7 +9314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mapper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L565-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mapper</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L565-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Match molecules and identify whether molecules are the same.</p>
 <dl class="field-list simple">
@@ -9329,13 +9329,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L690-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L690-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L584-L594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L584-L594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit two molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9352,7 +9352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L700-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L700-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9365,7 +9365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd">
-<span class="sig-name descname"><span class="pre">get_rmsd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L596-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rmsd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L596-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.get_rmsd" title="Link to this definition"></a></dt>
 <dd><p>Get RMSD between two molecule with arbitrary atom order.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9377,7 +9377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules">
-<span class="sig-name descname"><span class="pre">group_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_matcher.py#L648-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_matcher.py#L648-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_matcher.MoleculeMatcher.group_molecules" title="Link to this definition"></a></dt>
 <dd><p>Group molecules by structural equality.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9405,20 +9405,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 comparisons without the atom order correspondence prerequisite.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentRadius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L34-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentRadius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L34-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Covalent radius of the elements.</p>
 <p>Beatriz C. et al. Dalton Trans. 2008, 2832-2838. <a class="reference external" href="https://doi.org/10.1039/b801115j">https://doi.org/10.1039/b801115j</a></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius">
-<span class="sig-name descname"><span class="pre">radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.CovalentRadius.radius" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeStructureComparator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bond_length_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">covalent_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ionic_bond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_13_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L142-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MoleculeStructureComparator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bond_length_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">covalent_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'Ac':</span> <span class="pre">2.15,</span> <span class="pre">'Ag':</span> <span class="pre">1.45,</span> <span class="pre">'Al':</span> <span class="pre">1.21,</span> <span class="pre">'Am':</span> <span class="pre">1.8,</span> <span class="pre">'Ar':</span> <span class="pre">1.06,</span> <span class="pre">'As':</span> <span class="pre">1.19,</span> <span class="pre">'At':</span> <span class="pre">1.5,</span> <span class="pre">'Au':</span> <span class="pre">1.36,</span> <span class="pre">'B':</span> <span class="pre">0.84,</span> <span class="pre">'Ba':</span> <span class="pre">2.15,</span> <span class="pre">'Be':</span> <span class="pre">0.96,</span> <span class="pre">'Bi':</span> <span class="pre">1.48,</span> <span class="pre">'Br':</span> <span class="pre">1.2,</span> <span class="pre">'C':</span> <span class="pre">0.73,</span> <span class="pre">'Ca':</span> <span class="pre">1.76,</span> <span class="pre">'Cd':</span> <span class="pre">1.44,</span> <span class="pre">'Ce':</span> <span class="pre">2.04,</span> <span class="pre">'Cl':</span> <span class="pre">1.02,</span> <span class="pre">'Cm':</span> <span class="pre">1.69,</span> <span class="pre">'Co':</span> <span class="pre">1.38,</span> <span class="pre">'Cr':</span> <span class="pre">1.39,</span> <span class="pre">'Cs':</span> <span class="pre">2.44,</span> <span class="pre">'Cu':</span> <span class="pre">1.32,</span> <span class="pre">'Dy':</span> <span class="pre">1.92,</span> <span class="pre">'Er':</span> <span class="pre">1.89,</span> <span class="pre">'Eu':</span> <span class="pre">1.98,</span> <span class="pre">'F':</span> <span class="pre">0.57,</span> <span class="pre">'Fe':</span> <span class="pre">1.42,</span> <span class="pre">'Fr':</span> <span class="pre">2.6,</span> <span class="pre">'Ga':</span> <span class="pre">1.22,</span> <span class="pre">'Gd':</span> <span class="pre">1.96,</span> <span class="pre">'Ge':</span> <span class="pre">1.2,</span> <span class="pre">'H':</span> <span class="pre">0.31,</span> <span class="pre">'He':</span> <span class="pre">0.28,</span> <span class="pre">'Hf':</span> <span class="pre">1.75,</span> <span class="pre">'Hg':</span> <span class="pre">1.32,</span> <span class="pre">'Ho':</span> <span class="pre">1.92,</span> <span class="pre">'I':</span> <span class="pre">1.39,</span> <span class="pre">'In':</span> <span class="pre">1.42,</span> <span class="pre">'Ir':</span> <span class="pre">1.41,</span> <span class="pre">'K':</span> <span class="pre">2.03,</span> <span class="pre">'Kr':</span> <span class="pre">1.16,</span> <span class="pre">'La':</span> <span class="pre">2.07,</span> <span class="pre">'Li':</span> <span class="pre">1.28,</span> <span class="pre">'Lu':</span> <span class="pre">1.87,</span> <span class="pre">'Mg':</span> <span class="pre">1.41,</span> <span class="pre">'Mn':</span> <span class="pre">1.5,</span> <span class="pre">'Mo':</span> <span class="pre">1.54,</span> <span class="pre">'N':</span> <span class="pre">0.71,</span> <span class="pre">'Na':</span> <span class="pre">1.66,</span> <span class="pre">'Nb':</span> <span class="pre">1.64,</span> <span class="pre">'Nd':</span> <span class="pre">2.01,</span> <span class="pre">'Ne':</span> <span class="pre">0.58,</span> <span class="pre">'Ni':</span> <span class="pre">1.24,</span> <span class="pre">'Np':</span> <span class="pre">1.9,</span> <span class="pre">'O':</span> <span class="pre">0.66,</span> <span class="pre">'Os':</span> <span class="pre">1.44,</span> <span class="pre">'P':</span> <span class="pre">1.07,</span> <span class="pre">'Pa':</span> <span class="pre">2,</span> <span class="pre">'Pb':</span> <span class="pre">1.46,</span> <span class="pre">'Pd':</span> <span class="pre">1.39,</span> <span class="pre">'Pm':</span> <span class="pre">1.99,</span> <span class="pre">'Po':</span> <span class="pre">1.4,</span> <span class="pre">'Pr':</span> <span class="pre">2.03,</span> <span class="pre">'Pt':</span> <span class="pre">1.36,</span> <span class="pre">'Pu':</span> <span class="pre">1.87,</span> <span class="pre">'Ra':</span> <span class="pre">2.21,</span> <span class="pre">'Rb':</span> <span class="pre">2.2,</span> <span class="pre">'Re':</span> <span class="pre">1.51,</span> <span class="pre">'Rh':</span> <span class="pre">1.42,</span> <span class="pre">'Rn':</span> <span class="pre">1.5,</span> <span class="pre">'Ru':</span> <span class="pre">1.46,</span> <span class="pre">'S':</span> <span class="pre">1.05,</span> <span class="pre">'Sb':</span> <span class="pre">1.39,</span> <span class="pre">'Sc':</span> <span class="pre">1.7,</span> <span class="pre">'Se':</span> <span class="pre">1.2,</span> <span class="pre">'Si':</span> <span class="pre">1.11,</span> <span class="pre">'Sm':</span> <span class="pre">1.98,</span> <span class="pre">'Sn':</span> <span class="pre">1.39,</span> <span class="pre">'Sr':</span> <span class="pre">1.95,</span> <span class="pre">'Ta':</span> <span class="pre">1.7,</span> <span class="pre">'Tb':</span> <span class="pre">1.94,</span> <span class="pre">'Tc':</span> <span class="pre">1.47,</span> <span class="pre">'Te':</span> <span class="pre">1.38,</span> <span class="pre">'Th':</span> <span class="pre">2.06,</span> <span class="pre">'Ti':</span> <span class="pre">1.6,</span> <span class="pre">'Tl':</span> <span class="pre">1.45,</span> <span class="pre">'Tm':</span> <span class="pre">1.9,</span> <span class="pre">'U':</span> <span class="pre">1.96,</span> <span class="pre">'V':</span> <span class="pre">1.53,</span> <span class="pre">'W':</span> <span class="pre">1.62,</span> <span class="pre">'Xe':</span> <span class="pre">1.4,</span> <span class="pre">'Y':</span> <span class="pre">1.9,</span> <span class="pre">'Yb':</span> <span class="pre">1.87,</span> <span class="pre">'Zn':</span> <span class="pre">1.22,</span> <span class="pre">'Zr':</span> <span class="pre">1.75}</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">priority_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ionic_bond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_13_cap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L142-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Check whether the connection tables of the two molecules are the
 same. The atom in the two molecule must be paired accordingly.</p>
@@ -9441,7 +9441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L181-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L181-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>Compare the bond table of the two molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9455,13 +9455,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L258-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L258-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L270-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L270-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -9474,7 +9474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_13_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/molecule_structure_comparator.py#L193-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_13_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">priority_bonds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/molecule_structure_comparator.py#L193-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.get_13_bonds" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>priority_bonds</em>)</p>
@@ -9490,12 +9490,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list">
-<span class="sig-name descname"><span class="pre">halogen_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('F',</span> <span class="pre">'Cl',</span> <span class="pre">'Br',</span> <span class="pre">'I')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">halogen_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('F',</span> <span class="pre">'Cl',</span> <span class="pre">'Br',</span> <span class="pre">'I')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.halogen_list" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list">
-<span class="sig-name descname"><span class="pre">ionic_element_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Na',</span> <span class="pre">'Mg',</span> <span class="pre">'Al',</span> <span class="pre">'Sc',</span> <span class="pre">'V',</span> <span class="pre">'Cr',</span> <span class="pre">'Mn',</span> <span class="pre">'Fe',</span> <span class="pre">'Co',</span> <span class="pre">'Ni',</span> <span class="pre">'Cu',</span> <span class="pre">'Zn',</span> <span class="pre">'Ga',</span> <span class="pre">'Rb',</span> <span class="pre">'Sr')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_element_list</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('Na',</span> <span class="pre">'Mg',</span> <span class="pre">'Al',</span> <span class="pre">'Sc',</span> <span class="pre">'V',</span> <span class="pre">'Cr',</span> <span class="pre">'Mn',</span> <span class="pre">'Fe',</span> <span class="pre">'Co',</span> <span class="pre">'Ni',</span> <span class="pre">'Cu',</span> <span class="pre">'Zn',</span> <span class="pre">'Ga',</span> <span class="pre">'Rb',</span> <span class="pre">'Sr')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/molecule_structure_comparator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.molecule_structure_comparator.MoleculeStructureComparator.ionic_element_list" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -9506,7 +9506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A module for NMR analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalShielding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cs_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L28-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalShielding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cs_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L28-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends the SquareTensor to perform extra analysis unique to
 NMR Chemical shielding tensors.</p>
@@ -9531,30 +9531,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HaeberlenNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L40-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HaeberlenNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delta_sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zeta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L40-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of HaeberlenNotation(sigma_iso, delta_sigma_iso, zeta, eta)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso">
-<span class="sig-name descname"><span class="pre">delta_sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.delta_sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta">
-<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.eta" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta">
-<span class="sig-name descname"><span class="pre">zeta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.HaeberlenNotation.zeta" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
@@ -9562,24 +9562,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MarylandNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L52-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MarylandNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L52-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MarylandNotation(sigma_iso, omega, kappa)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa">
-<span class="sig-name descname"><span class="pre">kappa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kappa</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.kappa" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega">
-<span class="sig-name descname"><span class="pre">omega</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">omega</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.omega" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MarylandNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -9587,30 +9587,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MehringNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_22</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_33</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MehringNotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_22</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_33</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MehringNotation(sigma_iso, sigma_11, sigma_22, sigma_33)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11">
-<span class="sig-name descname"><span class="pre">sigma_11</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_11</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_11" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22">
-<span class="sig-name descname"><span class="pre">sigma_22</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_22</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_22" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33">
-<span class="sig-name descname"><span class="pre">sigma_33</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_33</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_33" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso">
-<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma_iso</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.MehringNotation.sigma_iso" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -9618,7 +9618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_maryland_notation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L119-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_maryland_notation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma_iso</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L119-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.from_maryland_notation" title="Link to this definition"></a></dt>
 <dd><p>Initialize from Maryland notation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9636,25 +9636,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">haeberlen_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">haeberlen_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.haeberlen_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Haeberlen Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.maryland_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">maryland_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.maryland_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">maryland_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.maryland_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Maryland Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.mehring_values">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mehring_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.mehring_values" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mehring_values</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.mehring_values" title="Link to this definition"></a></dt>
 <dd><p>The Chemical shielding tensor in Mehring Notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ChemicalShielding.principal_axis_system" title="Link to this definition"></a></dt>
 <dd><p>A chemical shielding tensor aligned to the principle axis system
 so that only the 3 diagonal components are non-zero.</p>
 </dd></dl>
@@ -9663,7 +9663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectricFieldGradient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efg_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L138-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectricFieldGradient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efg_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L138-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">SquareTensor</span></code></a></p>
 <p>This class extends the SquareTensor to perform extra analysis unique to
 NMR Electric Field Gradient tensors in units of V/Angstrom^2.</p>
@@ -9686,31 +9686,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_xx">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_xx</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_xx" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_xx</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_xx" title="Link to this definition"></a></dt>
 <dd><p>First diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_yy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_yy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_yy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_yy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_yy" title="Link to this definition"></a></dt>
 <dd><p>Second diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.V_zz">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_zz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_zz" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_zz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.V_zz" title="Link to this definition"></a></dt>
 <dd><p>Third diagonal element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asymmetry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asymmetry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.asymmetry" title="Link to this definition"></a></dt>
 <dd><p>Asymmetry of the electric field tensor defined as (V_yy - V_xx)/V_zz.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant">
-<span class="sig-name descname"><span class="pre">coupling_constant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/nmr.py#L201-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coupling_constant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/nmr.py#L201-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.coupling_constant" title="Link to this definition"></a></dt>
 <dd><p>Compute the coupling constant C_q as defined in:</p>
 <blockquote>
 <div><p>Wasylishen R E, Ashbrook S E, Wimperis S. NMR of quadrupolar nuclei
@@ -9739,7 +9739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_axis_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/nmr.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.nmr.ElectricFieldGradient.principal_axis_system" title="Link to this definition"></a></dt>
 <dd><p>An electric field gradient tensor aligned to the principle axis system so that
 only the 3 diagonal components are non-zero.</p>
 </dd></dl>
@@ -9752,7 +9752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines tools to generate and analyze phase diagrams.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1441-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompoundPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize_terminal_compositions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1441-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Generates phase diagrams from compounds as terminations instead of
 elements.</p>
@@ -9776,18 +9776,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol">
-<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.amount_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1515-L1523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1515-L1523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of CompoundPhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1525-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1525-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of CompoundPhaseDiagram.</p>
@@ -9800,7 +9800,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries">
-<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1473-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminal_compositions</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1473-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.CompoundPhaseDiagram.transform_entries" title="Link to this definition"></a></dt>
 <dd><p>Method to transform all entries to the composition coordinate in the
 terminal compositions. If the entry does not fall within the space
 defined by the terminal compositions, they are excluded. For example,
@@ -9823,7 +9823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L120-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L120-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>A grand potential pd entry object encompassing all relevant data for phase
 diagrams. Chemical potentials are given as a element-chemical potential
@@ -9840,13 +9840,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L181-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L181-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of GrandPotPDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.chemical_energy" title="Link to this definition"></a></dt>
 <dd><p>The chemical energy term mu*N in the grand potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9857,7 +9857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition after removing free species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9868,13 +9868,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>Grand potential energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L191-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L191-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotPDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of GrandPotPDEntry.</p>
@@ -9889,7 +9889,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1349-L1438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1349-L1438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>A class representing a Grand potential phase diagram. Grand potential phase
 diagrams are essentially phase diagrams that are open to one or more
@@ -9928,13 +9928,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1417-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1417-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of GrandPotentialPhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1427-L1438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1427-L1438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of GrandPotentialPhaseDiagram.</p>
@@ -9949,12 +9949,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">object</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L52-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">object</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L52-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><code class="xref py py-class docutils literal notranslate"><span class="pre">Entry</span></code></a></p>
 <p>An object encompassing all relevant data for phase diagrams.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.composition">
-<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition associated with the PDEntry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -9965,7 +9965,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.energy">
-<span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy associated with the entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -9976,7 +9976,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.name" title="Link to this definition"></a></dt>
 <dd><p>A name for the entry. This is the string shown in the phase diagrams.
 By default, this is the reduced formula for the composition, but can be
 set to some other string for display purposes.</p>
@@ -9989,7 +9989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.attribute">
-<span class="sig-name descname"><span class="pre">attribute</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.attribute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">attribute</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.attribute" title="Link to this definition"></a></dt>
 <dd><p>A arbitrary attribute. Can be used to specify that the
 entry is a newly found compound, or to specify a particular label for
 the entry, etc. An attribute can be anything but must be MSONable.</p>
@@ -10013,19 +10013,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L97-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L97-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of PDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>The entry’s energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L103-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L103-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of PDEntry.</p>
@@ -10040,7 +10040,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2100-L3707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phasediagram</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plotkwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2100-L3707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotting class for compositional phase diagrams.</p>
 <p>To use, initialize this class with a PhaseDiagram object containing 1-4 components
@@ -10076,7 +10076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2356-L2459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2356-L2459"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_chempot_range_map_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a plot of the chemical potential range _map. Currently works
 only for 3-component PDs.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10103,7 +10103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot">
-<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2461-L2493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_contour_pd_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2461-L2493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_contour_pd_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot a contour phase diagram plot, where phase triangles are colored
 according to degree of instability by interpolation. Currently only
 works for 3-component phase diagrams.</p>
@@ -10116,7 +10116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2156-L2236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">highlight_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Collection</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">go.Figure</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2156-L2236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -10149,7 +10149,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pd_plot_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pd_plot_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.pd_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Plotting data for phase diagram. Cached for repetitive calls.</p>
 <p>2-comp - Full hull with energies
 3/4-comp - Projection into 2D or 3D Gibbs triangles</p>
@@ -10179,7 +10179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map">
-<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2338-L2354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2338-L2354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Plot the chemical potential range _map using matplotlib. Currently works only for
 3-component PDs. This shows the plot but does not return it.</p>
 <p>Note: this functionality is now included in the ChemicalPotentialDiagram
@@ -10200,7 +10200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile">
-<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2273-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_label_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2273-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.plot_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Draw the element profile plot for a composition varying different
 chemical potential of an element.</p>
 <p>X value is the negative value of the chemical potential reference to
@@ -10234,7 +10234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2238-L2251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2238-L2251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Draw the phase diagram with the provided arguments and display it. This shows
 the figure but does not return it.</p>
 <dl class="field-list simple">
@@ -10249,7 +10249,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PDPlotter.write_image">
-<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2253-L2271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'svg'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2253-L2271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PDPlotter.write_image" title="Link to this definition"></a></dt>
 <dd><p>Directly save the plot to a file. This is a wrapper for calling plt.savefig() or
 fig.write_image(), depending on the backend. For more customization, it is
 recommended to call those methods directly.</p>
@@ -10269,7 +10269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1539-L1849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PatchedPhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_all_spaces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1539-L1849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhaseDiagram</span></code></a></p>
 <p>Computing the Convex Hull of a large set of data in multiple dimensions is
 highly expensive. This class acts to breakdown large chemical spaces into
@@ -10291,7 +10291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries">
-<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries provided for Phase Diagram construction.
 Note that this does not mean that all these entries are actually used in
 the phase diagram. For example, this includes the positive formation energy
@@ -10305,7 +10305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries">
-<span class="sig-name descname"><span class="pre">min_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.min_entries" title="Link to this definition"></a></dt>
 <dd><p>List of the  lowest energy entries for each composition
 in the data provided for Phase Diagram construction.</p>
 <dl class="field-list simple">
@@ -10317,7 +10317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs">
-<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>List of elemental references for the phase diagrams.
 These are entries corresponding to the lowest energy element entries for
 simple compositional phase diagrams.</p>
@@ -10330,7 +10330,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in the phase diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10357,7 +10357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1678-L1688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1678-L1688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>MSONable dictionary representation of PatchedPhaseDiagram.</p>
@@ -10370,7 +10370,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1690-L1701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1690-L1701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of PatchedPhaseDiagram.</p>
@@ -10383,44 +10383,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots">
-<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1811-L1813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1811-L1813"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1827-L1829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1827-L1829"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase">
-<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1835-L1837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1835-L1837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots">
-<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1807-L1809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1807-L1809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions">
-<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1819-L1821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1819-L1821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1777-L1789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1777-L1789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Same as method on parent class PhaseDiagram except check_stable defaults to False
 for speed. See <a class="reference external" href="https://github.com/materialsproject/pymatgen/issues/2840">https://github.com/materialsproject/pymatgen/issues/2840</a> for details.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition">
-<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1740-L1757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1740-L1757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10438,13 +10438,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile">
-<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1823-L1825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1823-L1825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy">
-<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1759-L1773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1759-L1773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>See PhaseDiagram.</p>
 <p>NOTE this is only approximately the same as the what we would get
 from <cite>PhaseDiagram</cite> as we make use of the slsqp approach inside
@@ -10462,7 +10462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry">
-<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1717-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pd_for_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1717-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_pd_for_entry" title="Link to this definition"></a></dt>
 <dd><p>Get the possible phase diagrams for an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10482,13 +10482,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots">
-<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1815-L1817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1815-L1817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase">
-<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1831-L1833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1831-L1833"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PatchedPhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Not Implemented - See PhaseDiagram.</p>
 </dd></dl>
 
@@ -10496,7 +10496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L292-L1346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">computed_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L292-L1346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Simple phase diagram class taking in elements and entries as inputs.
 The algorithm is based on the work in the following papers:</p>
@@ -10527,7 +10527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.dim">
-<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.dim" title="Link to this definition"></a></dt>
 <dd><p>The dimensionality of the phase diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -10538,13 +10538,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.elements" title="Link to this definition"></a></dt>
 <dd><p>Elements in the phase diagram.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs">
-<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">el_refs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.el_refs" title="Link to this definition"></a></dt>
 <dd><p>List of elemental references for the phase diagrams. These are
 entries corresponding to the lowest energy element entries for simple
 compositional phase diagrams.</p>
@@ -10552,7 +10552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries">
-<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries provided for Phase Diagram construction. Note that this
 does not mean that all these entries are actually used in the phase
 diagram. For example, this includes the positive formation energy
@@ -10561,21 +10561,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries">
-<span class="sig-name descname"><span class="pre">qhull_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">qhull_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_entries" title="Link to this definition"></a></dt>
 <dd><p>Actual entries used in convex hull. Excludes all positive formation
 energy entries.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data">
-<span class="sig-name descname"><span class="pre">qhull_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">qhull_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.qhull_data" title="Link to this definition"></a></dt>
 <dd><p>Data used in the convex hull operation. This is essentially a matrix of
 composition data and energy per atom values created from qhull_entries.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.facets">
-<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.facets" title="Link to this definition"></a></dt>
 <dd><p>Facets of the phase diagram in the form of  [[1,2,3],[4,5,6]…].
 For a ternary, it is the indices (references to qhull_entries and
 qhull_data) for the vertices of the phase triangles. Similarly
@@ -10584,7 +10584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.simplices">
-<span class="sig-name descname"><span class="pre">simplices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.simplices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simplices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.simplices" title="Link to this definition"></a></dt>
 <dd><p>The simplices of the phase diagram as a list of np.ndarray, i.e.,
 the list of stable compositional coordinates in the phase diagram.</p>
 </dd></dl>
@@ -10609,24 +10609,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries_hulldata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries_hulldata</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.all_entries_hulldata" title="Link to this definition"></a></dt>
 <dd><p>The ndarray used to construct the convex hull.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L384-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L384-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of PhaseDiagram.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol">
-<span class="sig-name descname"><span class="pre">formation_energy_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">formation_energy_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.formation_energy_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L394-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L394-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of PhaseDiagram.</p>
@@ -10639,7 +10639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots">
-<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L969-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L969-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_all_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get chemical potentials at a given composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10653,7 +10653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map">
-<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.coord.Simplex" title="pymatgen.util.coord.Simplex"><span class="pre">Simplex</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1122-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">referenced</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.coord.Simplex" title="pymatgen.util.coord.Simplex"><span class="pre">Simplex</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1122-L1174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><p>Get a chemical potential range map for each stable entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10681,7 +10681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase">
-<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_elt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1234-L1285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chempot_range_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">open_elt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1234-L1285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_chempot_range_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Get a set of chemical potentials corresponding to the max and min
 chemical potential of the open element for a given composition. It is
 quite common to have for instance a ternary oxide (e.g., ABO3) for
@@ -10708,7 +10708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots">
-<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L957-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_composition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L957-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_composition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get the chemical potentials for all elements at a given composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10722,7 +10722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions">
-<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1013-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_compositions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1013-L1073"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_critical_compositions" title="Link to this definition"></a></dt>
 <dd><p>Get the critical compositions along the tieline between two
 compositions. I.e. where the decomposition products change.
 The endpoints are also returned.</p>
@@ -10748,7 +10748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L708-L766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L708-L766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Provides the decomposition and energy above convex hull for an entry.
 Due to caching, can be much faster if entries with the same composition
 are processed together.</p>
@@ -10789,7 +10789,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_decomp_and_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L676-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L676-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_hull_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -10802,7 +10802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy">
-<span class="sig-name descname"><span class="pre">get_decomp_and_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">space_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1e-08,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L811-L926"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomp_and_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">space_limit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1e-08,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L811-L926"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomp_and_phase_separation_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the combination of entries in the PhaseDiagram that gives the
 lowest formation enthalpy with the same composition as the given entry
 excluding entries with the same composition and the energy difference
@@ -10858,7 +10858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition">
-<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L659-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L659-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Provides the decomposition at a particular composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10876,7 +10876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull">
-<span class="sig-name descname"><span class="pre">get_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L768-L780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_e_above_hull</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L768-L780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_e_above_hull" title="Link to this definition"></a></dt>
 <dd><p>Provides the energy above convex hull for an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10900,7 +10900,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile">
-<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1075-L1120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_profile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1075-L1120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_element_profile" title="Link to this definition"></a></dt>
 <dd><p>Provides the element evolution data for a composition. For example, can be used
 to analyze Li conversion voltages by varying mu_Li and looking at the phases
 formed. Also can be used to analyze O2 evolution by varying mu_O2.</p>
@@ -10926,7 +10926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy">
-<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L782-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equilibrium_reaction_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L782-L809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_equilibrium_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the reaction energy of a stable entry from the neighboring
 equilibrium stable entries (also known as the inverse distance to
 hull).</p>
@@ -10949,7 +10949,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy">
-<span class="sig-name descname"><span class="pre">get_form_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L556-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_form_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L556-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy for an entry (NOT normalized) from the
 elemental references.</p>
 <dl class="field-list simple">
@@ -10967,7 +10967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_form_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L569-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_form_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L569-L579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_form_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy per atom for an entry from the
 elemental references.</p>
 <dl class="field-list simple">
@@ -10982,7 +10982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy">
-<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L697-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L697-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -10999,7 +10999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L687-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L687-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_hull_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>comp</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><em>Composition</em></a>) – Input composition.</p>
@@ -11012,7 +11012,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy">
-<span class="sig-name descname"><span class="pre">get_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L928-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phase_separation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L928-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_phase_separation_energy" title="Link to this definition"></a></dt>
 <dd><p>Provides the energy to the convex hull for the given entry. For stable entries
 already in the phase diagram the algorithm provides the phase separation energy
 which is referred to as the decomposition enthalpy in:</p>
@@ -11054,7 +11054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1287-L1346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'plotly'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'matplotlib'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'plotly'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ternary_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'2d'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'3d'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2d'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_stable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_colormap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">process_attributes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_uncertainties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1287-L1346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Convenient wrapper for PDPlotter. Initializes a PDPlotter object and calls
 get_plot() with provided combined arguments.</p>
 <p>Plotting is only supported for phase diagrams with &lt;=4 elements (unary,
@@ -11093,7 +11093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy">
-<span class="sig-name descname"><span class="pre">get_reference_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L534-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reference_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L534-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy" title="Link to this definition"></a></dt>
 <dd><p>Sum of elemental reference energies over all elements in a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11110,7 +11110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom">
-<span class="sig-name descname"><span class="pre">get_reference_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L545-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reference_energy_per_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L545-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_reference_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Sum of elemental reference energies over all elements in a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11127,7 +11127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots">
-<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L987-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transition_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L987-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.get_transition_chempots" title="Link to this definition"></a></dt>
 <dd><p>Get the critical chemical potentials for an element in the Phase
 Diagram.</p>
 <dl class="field-list simple">
@@ -11143,7 +11143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase">
-<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dep_elt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_en</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1176-L1232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">getmu_vertices_stability_phase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dep_elt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_en</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1176-L1232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.getmu_vertices_stability_phase" title="Link to this definition"></a></dt>
 <dd><p>Get a set of chemical potentials corresponding to the vertices of
 the simplex in the chemical potential phase diagram.
 The simplex is built using all elements in the target_composition
@@ -11174,12 +11174,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol">
-<span class="sig-name descname"><span class="pre">numerical_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">numerical_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.numerical_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords">
-<span class="sig-name descname"><span class="pre">pd_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L482-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pd_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L482-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.pd_coords" title="Link to this definition"></a></dt>
 <dd><p>The phase diagram is generated in a reduced dimensional space
 (n_elements - 1). This function returns the coordinates in that space.
 These coordinates are compatible with the stored simplex objects.</p>
@@ -11195,14 +11195,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.stable_entries" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set[Entry]: of stable entries in the phase diagram.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagram.unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set[Entry]: unstable entries in the phase diagram. Includes positive formation energy entries.</p>
 </dd></dl>
@@ -11211,14 +11211,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.PhaseDiagramError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1998-L1999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhaseDiagramError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1998-L1999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.PhaseDiagramError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>An exception class for Phase Diagram generation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1852-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'%.4f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1852-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Analyzes the possible reactions between a pair of compounds, e.g.
 an electrolyte and an electrode.</p>
@@ -11246,7 +11246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd">
-<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L1975-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_compound_pd</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L1975-L1995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.ReactionDiagram.get_compound_pd" title="Link to this definition"></a></dt>
 <dd><p>Get the CompoundPhaseDiagram object, which can then be used for
 plotting.</p>
 <dl class="field-list simple">
@@ -11260,7 +11260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp_mapping</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L205-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp_mapping</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L205-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>This class represents a TransformedPDEntry, which allows for a PDEntry to be
 transformed to a different composition coordinate space. It is used in the
@@ -11276,18 +11276,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol">
-<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.amount_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L264-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L264-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of TransformedPDEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/phase_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition in the dummy species space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -11298,7 +11298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L273-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L273-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – dictionary representation of TransformedPDEntry.</p>
@@ -11313,14 +11313,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.TransformedPDEntryError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntryError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L288-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntryError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransformedPDEntryError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L288-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.TransformedPDEntryError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>An exception class for TransformedPDEntry.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.get_facets">
-<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L2002-L2017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_facets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qhull_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">joggle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ConvexHull</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L2002-L2017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.get_facets" title="Link to this definition"></a></dt>
 <dd><p>Get the simplex facets for the Convex hull.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11343,7 +11343,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.order_phase_diagram">
-<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L3765-L3922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_phase_diagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ordering</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L3765-L3922"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.order_phase_diagram" title="Link to this definition"></a></dt>
 <dd><p>Orders the entries (their coordinates) in a phase diagram plot according
 to the user specified ordering.
 Ordering should be given as [‘Up’, ‘Left’, ‘Right’], where Up,
@@ -11380,7 +11380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.tet_coord">
-<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L3743-L3762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tet_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L3743-L3762"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.tet_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 3D coordinate into a tetrahedron based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11395,7 +11395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.triangular_coord">
-<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L3726-L3740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">triangular_coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L3726-L3740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.triangular_coord" title="Link to this definition"></a></dt>
 <dd><p>Convert a 2D coordinate into a triangle-based coordinate system for a
 prettier phase diagram.</p>
 <dl class="field-list simple">
@@ -11410,7 +11410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.phase_diagram.uniquelines">
-<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/phase_diagram.py#L3710-L3723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">uniquelines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">q</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/phase_diagram.py#L3710-L3723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.phase_diagram.uniquelines" title="Link to this definition"></a></dt>
 <dd><p>Given all the facets, convert it into a set of unique lines. Specifically
 used for converting convex hull facets into line pairs of coordinates.</p>
 <dl class="field-list simple">
@@ -11433,7 +11433,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for the Piezoelectric tensor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo.PiezoTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PiezoTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo.py#L25-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PiezoTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo.py#L25-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>This class describes the 3x6 piezo tensor in Voigt notation.</p>
 <p>Create an PiezoTensor object. The constructor throws an error if
@@ -11449,7 +11449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_vasp_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo.py#L45-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_vasp_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo.py#L45-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo.PiezoTensor.from_vasp_voigt" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>input_vasp_array</strong> (<em>nd.array</em>) – Voigt form of tensor.</p>
@@ -11468,7 +11468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Piezo sensitivity analysis module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BornEffectiveCharge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L33-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BornEffectiveCharge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L33-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the Nx3x3 born effective charge tensor.</p>
 <p>Create an BornEffectiveChargeTensor object defined by a
@@ -11483,7 +11483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations">
-<span class="sig-name descname"><span class="pre">get_BEC_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L54-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_BEC_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L54-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_BEC_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1, site index 2, [Symmops mapping from site
@@ -11506,7 +11506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC">
-<span class="sig-name descname"><span class="pre">get_rand_BEC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L111-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_BEC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L111-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.BornEffectiveCharge.get_rand_BEC" title="Link to this definition"></a></dt>
 <dd><p>Generate a random born effective charge tensor which obeys a structure’s
 symmetry and the acoustic sum rule.</p>
 <dl class="field-list simple">
@@ -11523,7 +11523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceConstantMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L254-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceConstantMatrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L254-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the NxNx3x3 force constant matrix defined by a
 structure, point operations of the structure’s atomic sites, and the
@@ -11537,7 +11537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations">
-<span class="sig-name descname"><span class="pre">get_FCM_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L275-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_FCM_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eigtol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L275-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_FCM_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1a, site index 1b, site index 2a, site index 2b,
@@ -11560,7 +11560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM">
-<span class="sig-name descname"><span class="pre">get_asum_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L510-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_asum_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L510-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_asum_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix that obeys the objects symmetry
 constraints and obeys the acoustic sum rule through an iterative procedure.</p>
 <dl class="field-list simple">
@@ -11579,7 +11579,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM">
-<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L598-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L598-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix from an unsymmetrized matrix
 that has no unstable modes and also obeys the acoustic sum rule through an
 iterative procedure.</p>
@@ -11599,7 +11599,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM">
-<span class="sig-name descname"><span class="pre">get_stable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcmasum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L462-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcmasum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L462-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_stable_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix that obeys the objects symmetry
 constraints, has no unstable modes and also obeys the acoustic sum rule through an
 iterative procedure.</p>
@@ -11619,7 +11619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM">
-<span class="sig-name descname"><span class="pre">get_symmetrized_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unsymmetrized_fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L406-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrized_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unsymmetrized_fcm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L406-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_symmetrized_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix from an unsymmetrized matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11636,7 +11636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM">
-<span class="sig-name descname"><span class="pre">get_unstable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L348-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unstable_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L348-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_unstable_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate an unsymmetrized force constant matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11652,7 +11652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InternalStrainTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ist</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L164-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InternalStrainTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ist</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L164-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class describes the Nx3x3x3 internal tensor defined by a
 structure, point operations of the structure’s atomic sites.</p>
@@ -11665,7 +11665,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations">
-<span class="sig-name descname"><span class="pre">get_IST_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L187-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_IST_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opstol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L187-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_IST_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations which maps the tensors
 belonging to equivalent sites onto each other in the form
 [site index 1, site index 2, [Symmops mapping from site
@@ -11686,7 +11686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST">
-<span class="sig-name descname"><span class="pre">get_rand_IST</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_IST</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.InternalStrainTensor.get_rand_IST" title="Link to this definition"></a></dt>
 <dd><p>Generate a random internal strain tensor which obeys a structure’s
 symmetry and the acoustic sum rule.</p>
 <dl class="field-list simple">
@@ -11703,7 +11703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.get_piezo">
-<span class="sig-name descname"><span class="pre">get_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rcond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/piezo_sensitivity.py#L645-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.get_piezo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rcond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/piezo_sensitivity.py#L645-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.get_piezo" title="Link to this definition"></a></dt>
 <dd><p>Generate a random piezoelectric tensor based on a structure and corresponding
 symmetry.</p>
 <dl class="field-list simple">
@@ -11723,7 +11723,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.rand_piezo">
-<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L672-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L672-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
 <dd><p>Generate a random piezoelectric tensor based on a structure and corresponding
 symmetry.</p>
 <dl class="field-list simple">
@@ -11752,13 +11752,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and formation energies.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IonEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.ion.Ion" title="pymatgen.core.ion.Ion"><span class="pre">Ion</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L325-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IonEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.ion.Ion" title="pymatgen.core.ion.Ion"><span class="pre">Ion</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L325-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a></p>
 <p>Object similar to PDEntry, but contains an Ion object instead of a
 Composition object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.name" title="Link to this definition"></a></dt>
 <dd><p>A name for the entry. This is the string shown in the phase diagrams.
 By default, this is the reduced formula for the composition, but can be
 set to some other string for display purposes.</p>
@@ -11782,13 +11782,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L355-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L355-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dict of composition, energy, and ion name.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L350-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L350-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.IonEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get an IonEntry object from a dict.</p>
 </dd></dl>
 
@@ -11796,7 +11796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L257-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L257-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PourbaixEntry</span></code></a></p>
 <p>PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams.</p>
 <p>Initialize a MultiEntry.</p>
@@ -11810,13 +11810,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L301-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L301-L308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L310-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L310-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -11829,7 +11829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.MultiEntry.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry.name" title="Link to this definition"></a></dt>
 <dd><p>MultiEntry name, i. e. the name of each entry joined by ‘ + ‘.</p>
 </dd></dl>
 
@@ -11837,7 +11837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><span class="pre">PourbaixEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="pymatgen.analysis.pourbaix_diagram.MultiEntry"><span class="pre">MultiEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conc_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_solids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L393-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixDiagram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="pymatgen.analysis.pourbaix_diagram.PourbaixEntry"><span class="pre">PourbaixEntry</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.pourbaix_diagram.MultiEntry" title="pymatgen.analysis.pourbaix_diagram.MultiEntry"><span class="pre">MultiEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conc_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_solids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L393-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Create a Pourbaix diagram from entries.</p>
 <dl class="field-list simple">
@@ -11865,19 +11865,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.all_entries" title="Link to this definition"></a></dt>
 <dd><p>All entries used to generate the Pourbaix diagram.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L871-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L871-L880"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry">
-<span class="sig-name descname"><span class="pre">find_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L780-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L780-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.find_stable_entry" title="Link to this definition"></a></dt>
 <dd><p>Find stable entry at a pH,V condition</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11897,7 +11897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L882-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L882-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -11910,7 +11910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy">
-<span class="sig-name descname"><span class="pre">get_decomposition_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L793-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decomposition_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L793-L821"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_decomposition_energy" title="Link to this definition"></a></dt>
 <dd><p>Find decomposition to most stable entries in eV/atom,
 supports vectorized inputs for pH and V.</p>
 <dl class="field-list simple">
@@ -11934,7 +11934,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy">
-<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L823-L835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hull_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L823-L835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_hull_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the minimum energy of the Pourbaix “basin” that is formed
 from the stable Pourbaix planes. Vectorized.</p>
 <dl class="field-list simple">
@@ -11955,7 +11955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pourbaix_domains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L698-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_pourbaix_domains</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L698-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_pourbaix_domains" title="Link to this definition"></a></dt>
 <dd><p>Get a set of Pourbaix stable domains (i. e. polygons) in
 pH-V space from a list of pourbaix_entries.</p>
 <p>This function works by using scipy’s HalfspaceIntersection
@@ -11988,7 +11988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry">
-<span class="sig-name descname"><span class="pre">get_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L837-L849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L837-L849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.get_stable_entry" title="Link to this definition"></a></dt>
 <dd><p>Get the stable entry at a given pH, V condition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12012,7 +12012,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">process_multientry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prod_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coeff_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L660-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">process_multientry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prod_comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coeff_threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L660-L696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.process_multientry" title="Link to this definition"></a></dt>
 <dd><p>Static method for finding a multientry based on
 a list of entries and a product composition.
 Essentially checks to see if a valid aqueous
@@ -12036,19 +12036,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.stable_entries" title="Link to this definition"></a></dt>
 <dd><p>The stable entries in the Pourbaix diagram.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unprocessed_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unprocessed_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unprocessed_entries" title="Link to this definition"></a></dt>
 <dd><p>Unprocessed entries.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unstable_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixDiagram.unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>All unstable entries in the Pourbaix diagram.</p>
 </dd></dl>
 
@@ -12056,7 +12056,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L72-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L72-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>An object encompassing all data relevant to a solid or ion
 in a Pourbaix diagram. Each bulk solid/ion has an energy
@@ -12078,7 +12078,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L201-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L201-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict which contains Pourbaix Entry data.
 Note that the pH, voltage, H2O factors are always calculated when
 constructing a PourbaixEntry object.</p>
@@ -12086,32 +12086,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.composition" title="Link to this definition"></a></dt>
 <dd><p>Composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conc_term</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conc_term</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.conc_term" title="Link to this definition"></a></dt>
 <dd><p>The concentration contribution to the free energy. Should only be present
 when there are ions in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.elements" title="Link to this definition"></a></dt>
 <dd><p>Elements in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>Total energy of the Pourbaix entry (at pH, V = 0 vs. SHE).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions">
-<span class="sig-name descname"><span class="pre">energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L149-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L149-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_at_conditions" title="Link to this definition"></a></dt>
 <dd><p>Get free energy for a given pH and V.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12128,19 +12128,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Energy per atom of the Pourbaix entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L216-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L216-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Invokes a PourbaixEntry from a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction">
-<span class="sig-name descname"><span class="pre">get_element_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L161-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L161-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.get_element_fraction" title="Link to this definition"></a></dt>
 <dd><p>Get the elemental fraction of a given non-OH element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12155,38 +12155,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nH2O</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nH2O</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nH2O" title="Link to this definition"></a></dt>
 <dd><p>The number of H2O.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nPhi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nPhi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.nPhi" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.name" title="Link to this definition"></a></dt>
 <dd><p>The entry’s name.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalization_factor" title="Link to this definition"></a></dt>
 <dd><p>Sum of number of atoms minus the number of H and O in composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy" title="Link to this definition"></a></dt>
 <dd><p>Energy normalized by number of non H or O atoms, e.g.
 for Zn2O6, energy / 2 or for AgTe3(OH)3, energy / 4.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions">
-<span class="sig-name descname"><span class="pre">normalized_energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L180-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_energy_at_conditions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pH</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L180-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.normalized_energy_at_conditions" title="Link to this definition"></a></dt>
 <dd><p>Energy at an electrochemical condition, compatible with
 numpy arrays for pH/V input.</p>
 <dl class="field-list simple">
@@ -12204,19 +12204,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">npH</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">npH</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.npH" title="Link to this definition"></a></dt>
 <dd><p>The number of H.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/pourbaix_diagram.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in current formula. Useful for normalization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L242-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L242-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixEntry.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>A pretty string representation.</p>
 </dd></dl>
 
@@ -12224,7 +12224,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L900-L1048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PourbaixPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pourbaix_diagram</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L900-L1048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotter class for phase diagrams.</p>
 <dl class="field-list simple">
@@ -12234,7 +12234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices">
-<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L1039-L1048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">domain_vertices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L1039-L1048"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.domain_vertices" title="Link to this definition"></a></dt>
 <dd><p>Get the vertices of the Pourbaix domain.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12248,7 +12248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot">
-<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L920-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pourbaix_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_domains</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_water_lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_neutral_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L920-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.get_pourbaix_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12275,7 +12275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability">
-<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L988-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_entry_stability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-2,</span> <span class="pre">16)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pH_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-3,</span> <span class="pre">3)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">V_resolution</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_hull_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RdYlBu_r'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L988-L1037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.plot_entry_stability" title="Link to this definition"></a></dt>
 <dd><p>Plots the stability of an entry in the Pourbaix diagram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12302,7 +12302,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L910-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L910-L918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.PourbaixPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the Pourbaix plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12318,7 +12318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.generate_entry_label">
-<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L1051-L1067"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_entry_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L1051-L1067"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.generate_entry_label" title="Link to this definition"></a></dt>
 <dd><p>Generates a label for the Pourbaix plotter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12329,7 +12329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object">
-<span class="sig-name descname"><span class="pre">ion_or_solid_comp_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/pourbaix_diagram.py#L363-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ion_or_solid_comp_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/pourbaix_diagram.py#L363-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.pourbaix_diagram.ion_or_solid_comp_object" title="Link to this definition"></a></dt>
 <dd><p>Get an Ion or Composition object given a formula.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12355,7 +12355,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://doi.org/10.1016/j.commatsci.2017.01.017">https://doi.org/10.1016/j.commatsci.2017.01.017</a></p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.prototypes.AflowPrototypeMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AflowPrototypeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/prototypes.py#L31-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AflowPrototypeMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/prototypes.py#L31-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class will match structures to their crystal prototypes, and will
 attempt to group species together to match structures derived from
@@ -12380,7 +12380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes">
-<span class="sig-name descname"><span class="pre">get_prototypes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/prototypes.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_prototypes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/prototypes.py#L91-L110"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.prototypes.AflowPrototypeMatcher.get_prototypes" title="Link to this definition"></a></dt>
 <dd><p>Get prototype(s) structures for a given input structure. If you use this method in
 your work, please cite the appropriate AFLOW publication:</p>
 <p>Mehl, M. J., Hicks, D., Toher, C., Levy, O., Hanson, R. M., Hart, G., &amp; Curtarolo,
@@ -12419,7 +12419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiHarmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L42-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiHarmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volumes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_min</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t_max</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'vinet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poisson</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_mie_gruneisen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anharmonic_contribution</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L42-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Quasi-harmonic approximation.</p>
 <dl class="field-list simple">
@@ -12450,7 +12450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_integral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">y</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_integral" title="Link to this definition"></a></dt>
 <dd><p>Debye integral. Eq(5) in  doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12467,7 +12467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature">
-<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L215-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L215-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.debye_temperature" title="Link to this definition"></a></dt>
 <dd><p>Calculates the Debye temperature.
 Eq(6) in doi.org/10.1016/j.comphy.2003.12.001. Thanks to Joey.</p>
 <p>Eq(6) above is equivalent to Eq(3) in doi.org/10.1103/PhysRevB.37.790
@@ -12492,13 +12492,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L342-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L342-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dict with a summary of the computed properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter">
-<span class="sig-name descname"><span class="pre">gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L268-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gruneisen_parameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L268-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.gruneisen_parameter" title="Link to this definition"></a></dt>
 <dd><dl>
 <dt>Slater-gamma formulation(the default):</dt><dd><dl class="simple">
 <dt>gruneisen parameter = - d log(theta)/ d log(V) = - (1/6 + 0.5 d log(B)/ d log(V))</dt><dd><p>= - (1/6 + 0.5 V/B dB/dV), where dB/dV = d^2E/dV^2 + V * d^3E/dV^3.</p>
@@ -12535,7 +12535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy">
-<span class="sig-name descname"><span class="pre">optimize_gibbs_free_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L120-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optimize_gibbs_free_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L120-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimize_gibbs_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the Gibbs free energy as a function of V, T and P i.e
 G(V, T, P), minimize G(V, T, P) w.r.t. V for each T and store the
 optimum values.</p>
@@ -12547,7 +12547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer">
-<span class="sig-name descname"><span class="pre">optimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L146-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optimizer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L146-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.optimizer" title="Link to this definition"></a></dt>
 <dd><p>Evaluate G(V, T, P) at the given temperature(and pressure) and minimize it w.r.t. V.</p>
 <ol class="arabic simple">
 <li><p>Compute the  vibrational Helmholtz free energy, A_vib.</p></li>
@@ -12578,7 +12578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L321-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L321-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Eq(17) in 10.1103/PhysRevB.90.174107.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12598,7 +12598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy">
-<span class="sig-name descname"><span class="pre">vibrational_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L181-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vibrational_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L181-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational Helmholtz free energy, A_vib(V, T).
 Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
@@ -12619,7 +12619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy">
-<span class="sig-name descname"><span class="pre">vibrational_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L199-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vibrational_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L199-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox.vibrational_internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational internal energy, U_vib(V, T).
 Eq(4) in doi.org/10.1016/j.comphy.2003.12.001.</p>
 <dl class="field-list simple">
@@ -12642,7 +12642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiharmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasiharmonic.py#L360-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiharmonicDebyeApprox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasiharmonic.py#L360-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasiharmonic.QuasiharmonicDebyeApprox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox" title="pymatgen.analysis.quasiharmonic.QuasiHarmonicDebyeApprox"><code class="xref py py-class docutils literal notranslate"><span class="pre">QuasiHarmonicDebyeApprox</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12680,14 +12680,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 See: Grimme, S. Chem. Eur. J. 2012, 18, 9955</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiRRHO</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mult</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">press</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">101317</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasirrho.py#L79-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QuasiRRHO</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mult</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma_r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">298.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">press</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">101317</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasirrho.py#L79-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Calculate thermochemistry using Grimme’s Quasi-RRHO approximation.
 All outputs are in atomic units, e.g. energy outputs are in Hartrees.
 Citation: Grimme, S. Chemistry - A European Journal 18, 9955-9964 (2012).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.temp">
-<span class="sig-name descname"><span class="pre">temp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">temp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.temp" title="Link to this definition"></a></dt>
 <dd><p>Temperature [K]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12698,7 +12698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.press">
-<span class="sig-name descname"><span class="pre">press</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.press" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">press</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.press" title="Link to this definition"></a></dt>
 <dd><p>Pressure [Pa]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12709,7 +12709,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.v0">
-<span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.v0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">v0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.v0" title="Link to this definition"></a></dt>
 <dd><p>Cutoff frequency for Quasi-RRHO method [1/cm]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12720,7 +12720,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO">
-<span class="sig-name descname"><span class="pre">entropy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_quasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Quasi-RRHO entropy [Ha/K]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12731,7 +12731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho">
-<span class="sig-name descname"><span class="pre">entropy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.entropy_ho" title="Link to this definition"></a></dt>
 <dd><p>Total entropy calculated with a harmonic
 oscillator approximation for the vibrational entropy [Ha/K]</p>
 <dl class="field-list simple">
@@ -12743,7 +12743,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected">
-<span class="sig-name descname"><span class="pre">h_corrected</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">h_corrected</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.h_corrected" title="Link to this definition"></a></dt>
 <dd><p>Thermal correction to the enthalpy [Ha]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12754,7 +12754,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO">
-<span class="sig-name descname"><span class="pre">free_energy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">free_energy_quasiRRHO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_quasiRRHO" title="Link to this definition"></a></dt>
 <dd><p>Quasi-RRHO free energy [Ha]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12765,7 +12765,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho">
-<span class="sig-name descname"><span class="pre">free_energy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">free_energy_ho</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/quasirrho.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.free_energy_ho" title="Link to this definition"></a></dt>
 <dd><p>Free energy calculated without the Quasi-RRHO
 method, i.e. with a harmonic oscillator approximation for the
 vibrational entropy [Ha]</p>
@@ -12792,7 +12792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_gaussian_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><span class="pre">GaussianOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasirrho.py#L136-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_gaussian_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><span class="pre">GaussianOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasirrho.py#L136-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_gaussian_output" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>output</strong> (<a class="reference internal" href="pymatgen.io.html#pymatgen.io.gaussian.GaussianOutput" title="pymatgen.io.gaussian.GaussianOutput"><em>GaussianOutput</em></a>) – Pymatgen GaussianOutput object</p>
@@ -12808,7 +12808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_qc_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><span class="pre">QCOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasirrho.py#L151-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_qc_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><span class="pre">QCOutput</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasirrho.py#L151-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.QuasiRRHO.from_qc_output" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>output</strong> (<a class="reference internal" href="pymatgen.io.qchem.html#pymatgen.io.qchem.outputs.QCOutput" title="pymatgen.io.qchem.outputs.QCOutput"><em>QCOutput</em></a>) – Pymatgen QCOutput object</p>
@@ -12826,7 +12826,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.quasirrho.get_avg_mom_inertia">
-<span class="sig-name descname"><span class="pre">get_avg_mom_inertia</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/quasirrho.py#L50-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.get_avg_mom_inertia" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_avg_mom_inertia</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/quasirrho.py#L50-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.quasirrho.get_avg_mom_inertia" title="Link to this definition"></a></dt>
 <dd><p>Calculate the average moment of inertia of a molecule</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12847,7 +12847,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that define a chemical reaction.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L38-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BalancedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L38-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent a complete chemical reaction.</p>
 <p>Reactants and products to be specified as dict of {Composition: coeff}.</p>
@@ -12861,18 +12861,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE">
-<span class="sig-name descname"><span class="pre">TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-06</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.all_comp" title="Link to this definition"></a></dt>
 <dd><p>List of all compositions in the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L246-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L246-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of BalancedReaction.</p>
@@ -12882,13 +12882,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry">
-<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.as_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry representation of the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy">
-<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L109-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ufloat</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L109-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.calculate_energy" title="Link to this definition"></a></dt>
 <dt class="sig sig-object py">
 <span class="sig-name descname"><span class="pre">calculate_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span></dt>
 <dd><p>Calculates the energy of the reaction.</p>
@@ -12905,19 +12905,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coeffs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coeffs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.coeffs" title="Link to this definition"></a></dt>
 <dd><p>Final coefficients of the calculated reaction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in the reaction.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L258-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L258-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -12930,7 +12930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L271-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rxn_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L271-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.from_str" title="Link to this definition"></a></dt>
 <dd><p>Generate a balanced reaction from a string. The reaction must
 already be balanced.</p>
 <dl class="field-list simple">
@@ -12945,13 +12945,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff">
-<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L187-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coeff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L187-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_coeff" title="Link to this definition"></a></dt>
 <dd><p>Get coefficient for a particular composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount">
-<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L151-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_amount</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L151-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.get_el_amount" title="Link to this definition"></a></dt>
 <dd><p>Get the amount of the element in the reaction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12965,7 +12965,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to">
-<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L122-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L122-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the compositions.
 By default, normalizes such that the composition given has a
 coefficient of 1. Another factor can be specified.</p>
@@ -12981,7 +12981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element">
-<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize_to_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalize_to_element" title="Link to this definition"></a></dt>
 <dd><p>Normalizes the reaction to one of the elements.
 By default, normalizes such that the amount of the element is 1.
 Another factor can be specified.</p>
@@ -12997,27 +12997,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_repr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalized_repr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr" title="Link to this definition"></a></dt>
 <dd><p>A normalized representation of the reaction. All factors are converted
 to lowest common factors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor">
-<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L191-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalized_repr_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L191-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.normalized_repr_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Normalized representation for a reaction
 For example, <code class="docutils literal notranslate"><span class="pre">4</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">2</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">2Li2O</span></code> becomes <code class="docutils literal notranslate"><span class="pre">2</span> <span class="pre">Li</span> <span class="pre">+</span> <span class="pre">O</span> <span class="pre">-&gt;</span> <span class="pre">Li2O</span></code>.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.products">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.products" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">products</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.products" title="Link to this definition"></a></dt>
 <dd><p>List of products.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.BalancedReaction.reactants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reactants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.reactants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reactants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.BalancedReaction.reactants" title="Link to this definition"></a></dt>
 <dd><p>List of reactants.</p>
 </dd></dl>
 
@@ -13025,7 +13025,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L424-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedReaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactant_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">product_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L424-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.Reaction" title="pymatgen.analysis.reaction_calculator.Reaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Reaction</span></code></a></p>
 <p>Convenience class to generate a reaction from ComputedEntry objects, with
 some additional attributes, such as a reaction energy based on computed
@@ -13040,14 +13040,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.all_entries" title="Link to this definition"></a></dt>
 <dd><p>Equivalent of all_comp but returns entries, in the same order as the
 coefficients.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L488-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L488-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of ComputedReaction.</p>
@@ -13057,21 +13057,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The calculated reaction energy.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculated_reaction_energy_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/reaction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.calculated_reaction_energy_uncertainty" title="Link to this definition"></a></dt>
 <dd><p>Calculates the uncertainty in the reaction energy based on the uncertainty in the
 energies of the products and reactants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L500-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L500-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ComputedReaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13086,7 +13086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L293-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Reaction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reactants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">products</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L293-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><code class="xref py py-class docutils literal notranslate"><span class="pre">BalancedReaction</span></code></a></p>
 <p>A more flexible class representing a Reaction. The reaction amounts will
 be automatically balanced. Reactants and products can swap sides so that
@@ -13105,7 +13105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L380-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L380-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A dictionary representation of Reaction.</p>
@@ -13115,13 +13115,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L376-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L376-L378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the Reaction object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.Reaction.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L392-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L392-L403"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.Reaction.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – from as_dict().</p>
@@ -13136,7 +13136,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.analysis.reaction_calculator.ReactionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/reaction_calculator.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReactionError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/reaction_calculator.py#L406-L421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.reaction_calculator.ReactionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Reactions. Allows more information in exception
 messages to cover situations not covered by standard exception classes.</p>
@@ -13154,7 +13154,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to perform topological analyses of structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.OxideType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxideType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L403-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxideType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L403-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Separate class for determining oxide type.</p>
 <dl class="field-list simple">
@@ -13170,7 +13170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.OxideType.parse_oxide">
-<span class="sig-name descname"><span class="pre">parse_oxide</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L419-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType.parse_oxide" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_oxide</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L419-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.OxideType.parse_oxide" title="Link to this definition"></a></dt>
 <dd><p>Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13190,7 +13190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">final_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L171-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">final_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L171-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class analyzes the relaxation in a calculation.</p>
 <p>Please note that the input and final structures should have the same
@@ -13210,7 +13210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes">
-<span class="sig-name descname"><span class="pre">get_percentage_bond_dist_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L212-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_bond_dist_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L212-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_bond_dist_changes" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage bond distance changes for each site up to a
 maximum radius for nearest neighbors.</p>
 <dl class="field-list simple">
@@ -13236,7 +13236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes">
-<span class="sig-name descname"><span class="pre">get_percentage_lattice_parameter_changes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L200-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_lattice_parameter_changes</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L200-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_lattice_parameter_changes" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage lattice parameter changes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13255,7 +13255,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change">
-<span class="sig-name descname"><span class="pre">get_percentage_volume_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L192-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage_volume_change</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L192-L198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.RelaxationAnalyzer.get_percentage_volume_change" title="Link to this definition"></a></dt>
 <dd><p>Get the percentage volume change.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13271,7 +13271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qhull_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Qbb</span> <span class="pre">Qc</span> <span class="pre">Qz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L55-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qhull_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Qbb</span> <span class="pre">Qc</span> <span class="pre">Qz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L55-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Performs a statistical analysis of Voronoi polyhedra around each site.
 Each Voronoi polyhedron is described using Schaefli notation.
@@ -13297,7 +13297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze">
-<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L80-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L80-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze" title="Link to this definition"></a></dt>
 <dd><p>Performs Voronoi analysis and returns the polyhedra around atom n
 in Schlaefli notation.</p>
 <dl class="field-list simple">
@@ -13322,7 +13322,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures">
-<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">most_frequent_polyhedra</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">most_frequent_polyhedra</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.analyze_structures" title="Link to this definition"></a></dt>
 <dd><p>Perform Voronoi analysis on a list of Structures.
 Note that this might take a significant amount of time depending on the
 size and number of structures.</p>
@@ -13346,7 +13346,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plot_vor_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi_ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L146-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plot_vor_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voronoi_ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L146-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiAnalyzer.plot_vor_analysis" title="Link to this definition"></a></dt>
 <dd><p>Plot the Voronoi analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13366,7 +13366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L237-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoronoiConnectivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L237-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Computes the solid angles swept out by the shared face of the voronoi
 polyhedron between two sites.</p>
@@ -13380,7 +13380,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">connectivity_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">connectivity_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.connectivity_array" title="Link to this definition"></a></dt>
 <dd><p>The connectivity array of shape [atom_i, atom_j, image_j]. atom_i is the index of the
 atom in the input structure. Since the second atom can be outside of the unit cell, it
 must be described by both an atom index and an image index. Array data is the solid
@@ -13389,14 +13389,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections">
-<span class="sig-name descname"><span class="pre">get_connections</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L307-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_connections</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L307-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_connections" title="Link to this definition"></a></dt>
 <dd><p>Get a list of site pairs that are Voronoi Neighbors, along
 with their real-space distances.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej">
-<span class="sig-name descname"><span class="pre">get_sitej</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L320-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sitej</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L320-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.get_sitej" title="Link to this definition"></a></dt>
 <dd><p>Assuming there is some value in the connectivity array at indices
 (1, 3, 12). site_i can be obtained directly from the input structure
 (structure[1]). site_j can be obtained by passing 3, 12 to this function.</p>
@@ -13412,7 +13412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_connectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_connectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/structure_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.VoronoiConnectivity.max_connectivity" title="Link to this definition"></a></dt>
 <dd><p>The 2d array [site_i, site_j] that represents the maximum connectivity of
 site i to any periodic image of site j.</p>
 </dd></dl>
@@ -13421,7 +13421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.average_coordination_number">
-<span class="sig-name descname"><span class="pre">average_coordination_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L26-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.average_coordination_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_coordination_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L26-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.average_coordination_number" title="Link to this definition"></a></dt>
 <dd><p>Calculates the ensemble averaged Voronoi coordination numbers
 of a list of Structures using VoronoiNN.
 Typically used for analyzing the output of a Molecular Dynamics run.</p>
@@ -13440,7 +13440,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.contains_peroxide">
-<span class="sig-name descname"><span class="pre">contains_peroxide</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L387-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.contains_peroxide" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_peroxide</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L387-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.contains_peroxide" title="Link to this definition"></a></dt>
 <dd><p>Determines if a structure contains peroxide anions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13459,7 +13459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.get_max_bond_lengths">
-<span class="sig-name descname"><span class="pre">get_max_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L362-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.get_max_bond_lengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">el_radius_updates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L362-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.get_max_bond_lengths" title="Link to this definition"></a></dt>
 <dd><p>Provides max bond length estimates for a structure based on the JMol
 table and algorithms.</p>
 <dl class="field-list simple">
@@ -13480,7 +13480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.oxide_type">
-<span class="sig-name descname"><span class="pre">oxide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_nbonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.oxide_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_nbonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.oxide_type" title="Link to this definition"></a></dt>
 <dd><p>Determines if an oxide is a peroxide/superoxide/ozonide/normal oxide.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13496,7 +13496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.solid_angle">
-<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L336-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.solid_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solid_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L336-L359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.solid_angle" title="Link to this definition"></a></dt>
 <dd><p>Helper method to calculate the solid angle of a set of coords from the center.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13516,7 +13516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_analyzer.sulfide_type">
-<span class="sig-name descname"><span class="pre">sulfide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_analyzer.py#L507-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.sulfide_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sulfide_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_analyzer.py#L507-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_analyzer.sulfide_type" title="Link to this definition"></a></dt>
 <dd><p>Determines if a structure is a sulfide/polysulfide/sulfate.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13537,13 +13537,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to perform fitting of structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L34-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L34-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract Comparator class. A Comparator defines how sites are compared in
 a structure.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.are_equal">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L40-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.are_equal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L40-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>Defines how the species of two sites are considered equal. For
 example, one can consider sites to have the same species only when
 the species are exactly the same, i.e., Fe2+ matches Fe2+ but not
@@ -13566,13 +13566,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L102-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L102-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation</p>
@@ -13585,7 +13585,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.AbstractComparator.get_hash">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L60-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.get_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L60-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.AbstractComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Defines a hash to group structures. This allows structures to be
 grouped efficiently for comparison. The hash must be invariant under
 supercell creation. (e.g. composition is not a good hash, but
@@ -13608,13 +13608,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L173-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L173-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches elements. i.e. oxidation states are
 ignored.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if element:amounts are exactly the same, i.e.,
 oxidation state is not considered.</p>
 <dl class="field-list simple">
@@ -13635,7 +13635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.ElementComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L198-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L198-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.ElementComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional element composition.</p>
 </dd></dl>
 
@@ -13643,12 +13643,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FrameworkComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L203-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FrameworkComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L203-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches sites, regardless of species.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L206-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L206-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if there are atoms on both sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13667,7 +13667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L220-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L220-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.FrameworkComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>No hash possible.</p>
 </dd></dl>
 
@@ -13675,13 +13675,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OccupancyComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L253-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OccupancyComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L253-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches occupancies on sites,
 irrespective of the species of those sites.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -13702,7 +13702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L272-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L272-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OccupancyComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>composition</strong> – Composition.</p>
@@ -13723,13 +13723,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L225-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderElementComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L225-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches sites, given some overlap in the element
 composition.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L231-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L231-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if there is some overlap in composition between the species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13748,7 +13748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L248-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L248-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.OrderDisorderElementComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13756,12 +13756,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L111-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L111-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches species exactly. The default used in StructureMatcher.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L114-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L114-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if species are exactly the same, i.e., Fe2+ == Fe2+ but not Fe3+.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13780,7 +13780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L129-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L129-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpeciesComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13788,14 +13788,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L134-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinComparator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L134-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractComparator</span></code></a></p>
 <p>A Comparator that matches magnetic structures to their inverse spins.
 This comparator is primarily used to filter magnetically ordered
 structures with opposite spins, which are equivalent.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator.are_equal">
-<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L141-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.are_equal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L141-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.are_equal" title="Link to this definition"></a></dt>
 <dd><p>True if species are exactly the same, i.e., Fe2+ == Fe2+ but not
 Fe3+. and the spins are reversed. i.e., spin up maps to spin down,
 and vice versa.</p>
@@ -13816,7 +13816,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.SpinComparator.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L168-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L168-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.SpinComparator.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional composition.</p>
 </dd></dl>
 
@@ -13824,7 +13824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attempt_supercell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><span class="pre">AbstractComparator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'num_sites'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'num_atoms'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'volume'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'num_sites'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignored_species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L285-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureMatcher</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attempt_supercell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.structure_matcher.AbstractComparator" title="pymatgen.analysis.structure_matcher.AbstractComparator"><span class="pre">AbstractComparator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'num_sites'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'num_atoms'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'volume'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'num_sites'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignored_species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L285-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Match structures by similarity.</p>
 <p>Algorithm:
@@ -13920,13 +13920,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L836-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L836-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.fit">
-<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L565-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L565-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit" title="Link to this definition"></a></dt>
 <dd><p>Fit two structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13951,7 +13951,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous">
-<span class="sig-name descname"><span class="pre">fit_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1040-L1062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_structure_reduction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1040-L1062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.fit_anonymous" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one structure to map
 to another. e.g. to compare if the Li2O and Na2O structures are similar.</p>
 <dl class="field-list simple">
@@ -13975,7 +13975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L854-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L854-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation</p>
@@ -13988,7 +13988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings">
-<span class="sig-name descname"><span class="pre">get_all_anonymous_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1013-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_anonymous_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">niggli</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_dist</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1013-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_all_anonymous_mappings" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. Returns a dictionary of species
 substitutions that are within tolerance.</p>
@@ -14009,7 +14009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping">
-<span class="sig-name descname"><span class="pre">get_best_electronegativity_anonymous_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L979-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_best_electronegativity_anonymous_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L979-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_best_electronegativity_anonymous_mapping" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. e.g. to compare if the Li2O and Na2O
 structures are similar. If multiple substitutions are within tolerance
@@ -14033,7 +14033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping">
-<span class="sig-name descname"><span class="pre">get_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1172-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1172-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_mapping" title="Link to this definition"></a></dt>
 <dd><p>Calculate the mapping from superset to subset.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14053,7 +14053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous">
-<span class="sig-name descname"><span class="pre">get_rms_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L953-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rms_anonymous</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L953-L977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_anonymous" title="Link to this definition"></a></dt>
 <dd><p>Performs an anonymous fitting, which allows distinct species in one
 structure to map to another. e.g. to compare if the Li2O and Na2O
 structures are similar.</p>
@@ -14081,7 +14081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist">
-<span class="sig-name descname"><span class="pre">get_rms_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L613-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rms_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L613-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_rms_dist" title="Link to this definition"></a></dt>
 <dd><p>Calculate RMS displacement between two structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14100,7 +14100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1">
-<span class="sig-name descname"><span class="pre">get_s2_like_s1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_ignored_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1129-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_s2_like_s1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_ignored_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1129-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_s2_like_s1" title="Link to this definition"></a></dt>
 <dd><p>Performs transformations on struct2 to put it in a basis similar to
 struct1 (without changing any of the inter-site distances).</p>
 <dl class="field-list simple">
@@ -14123,7 +14123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix">
-<span class="sig-name descname"><span class="pre">get_supercell_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1064-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_supercell_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1064-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_supercell_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the matrix for transforming struct to supercell. This
 can be used for very distorted ‘supercells’ where the primitive cell
 is impossible to find.</p>
@@ -14131,7 +14131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation">
-<span class="sig-name descname"><span class="pre">get_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L1083-L1127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">struct2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L1083-L1127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.get_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get the supercell transformation, fractional translation vector,
 and a mapping to transform struct2 to be similar to struct1.</p>
 <dl class="field-list simple">
@@ -14161,7 +14161,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_matcher.StructureMatcher.group_structures">
-<span class="sig-name descname"><span class="pre">group_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_matcher.py#L776-L834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.group_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_matcher.py#L776-L834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_matcher.StructureMatcher.group_structures" title="Link to this definition"></a></dt>
 <dd><p>Given a list of structures, use fit to group
 them by structural equality.</p>
 <dl class="field-list simple">
@@ -14227,7 +14227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NanoscaleStability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_analyzers</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1595-L1877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NanoscaleStability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_analyzers</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1595-L1877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class for analyzing the stability of nanoparticles of different
 polymorphs with respect to size. The Wulff shape will be the model for the
@@ -14243,7 +14243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers">
-<span class="sig-name descname"><span class="pre">se_analyzers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">se_analyzers</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.se_analyzers" title="Link to this definition"></a></dt>
 <dd><p>Each item corresponds to a different polymorph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14254,7 +14254,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.symprec">
-<span class="sig-name descname"><span class="pre">symprec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.symprec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symprec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.symprec" title="Link to this definition"></a></dt>
 <dd><p>Tolerance for symmetry finding. See WulffShape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14266,7 +14266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analyzes the nanoscale stability of different polymorphs.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bulk_gform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1720-L1730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bulk_gform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1720-L1730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.bulk_gform" title="Link to this definition"></a></dt>
 <dd><p>Get the formation energy of the bulk.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14283,7 +14283,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map">
-<span class="sig-name descname"><span class="pre">plot_all_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1824-L1877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_all_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1824-L1877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_all_stability_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot of the formation energy of a particles</dt><dd><p>of different polymorphs against its effect radius.</p>
 </dd>
@@ -14316,7 +14316,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map">
-<span class="sig-name descname"><span class="pre">plot_one_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1757-L1822"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_one_stability_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1757-L1822"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.plot_one_stability_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot of the formation energy of a particle against its</dt><dd><p>effect radius.</p>
 </dd>
@@ -14353,7 +14353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff">
-<span class="sig-name descname"><span class="pre">scaled_wulff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1732-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scaled_wulff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1732-L1755"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.scaled_wulff" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Scales the Wulff shape with an effective radius r. Note that the resulting</dt><dd><p>Wulff does not necessarily have the same effective radius as the one
 provided. The Wulff shape is scaled by its surface energies where first
@@ -14376,7 +14376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point">
-<span class="sig-name descname"><span class="pre">solve_equilibrium_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1622-L1655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">solve_equilibrium_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">analyzer1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1622-L1655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.solve_equilibrium_point" title="Link to this definition"></a></dt>
 <dd><p>Get the radial size of two particles where equilibrium is reached between both
 particles. NOTE: the solution here is not the same as the solution visualized in
 the plot because solving for r requires that both the total surface area and
@@ -14406,7 +14406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r">
-<span class="sig-name descname"><span class="pre">wulff_gform_and_r</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1657-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_gform_and_r</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wulff_shape</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_sphere_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nanometers'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'keV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1657-L1718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.NanoscaleStability.wulff_gform_and_r" title="Link to this definition"></a></dt>
 <dd><p>Calculates the formation energy of the particle with arbitrary radius r.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14434,7 +14434,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L69-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L69-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a></p>
 <dl class="simple">
 <dt>A ComputedStructureEntry object encompassing all data relevant to a</dt><dd><p>slab for analyzing surface thermodynamics.</p>
@@ -14442,7 +14442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.miller_index">
-<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.miller_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.miller_index" title="Link to this definition"></a></dt>
 <dd><p>Miller index of plane parallel to surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14453,7 +14453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.label">
-<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.label" title="Link to this definition"></a></dt>
 <dd><p>Brief description for this slab.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14464,7 +14464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.adsorbates">
-<span class="sig-name descname"><span class="pre">adsorbates</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.adsorbates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">adsorbates</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.adsorbates" title="Link to this definition"></a></dt>
 <dd><p>List of ComputedStructureEntry for the types of adsorbates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14475,7 +14475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.clean_entry">
-<span class="sig-name descname"><span class="pre">clean_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.clean_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clean_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.clean_entry" title="Link to this definition"></a></dt>
 <dd><p>SlabEntry for the corresponding clean slab for an adsorbed slab.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14486,7 +14486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict">
-<span class="sig-name descname"><span class="pre">ads_entries_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ads_entries_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.ads_entries_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary where the key is the reduced composition of the
 adsorbate entry and value is the entry itself.</p>
 <dl class="field-list simple">
@@ -14526,61 +14526,61 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nads_in_slab" title="Link to this definition"></a></dt>
 <dd><p>The TOTAL number of adsorbates in the slab on BOTH sides.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nsurfs_ads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nsurfs_ads_in_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.Nsurfs_ads_in_slab" title="Link to this definition"></a></dt>
 <dd><p>The TOTAL number of adsorbed surfaces in the slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L141-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L141-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict which contains Slab Entry data.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cleaned_up_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cleaned_up_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.cleaned_up_slab" title="Link to this definition"></a></dt>
 <dd><p>A slab with the adsorbates removed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">create_slab_label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">create_slab_label</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.create_slab_label" title="Link to this definition"></a></dt>
 <dd><p>A label (str) for this particular slab based on composition, coverage and Miller index.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_computed_structure_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L328-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_computed_structure_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adsorbates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean_entry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L328-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_computed_structure_entry" title="Link to this definition"></a></dt>
 <dd><p>Get SlabEntry from a ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L277-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L277-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a SlabEntry by reading in an dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_monolayer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_monolayer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_monolayer" title="Link to this definition"></a></dt>
 <dd><p>The primitive unit surface area density of the adsorbate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_unit_primitive_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_unit_primitive_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.get_unit_primitive_area" title="Link to this definition"></a></dt>
 <dd><p>The surface area of the adsorbed system per unit area of the primitive slab system.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy">
-<span class="sig-name descname"><span class="pre">gibbs_binding_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L153-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gibbs_binding_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L153-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.gibbs_binding_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the adsorption energy or Gibbs binding energy of an adsorbate on a surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14593,13 +14593,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_area" title="Link to this definition"></a></dt>
 <dd><p>Calculate the surface area of the slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SlabEntry.surface_energy">
-<span class="sig-name descname"><span class="pre">surface_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L169-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">surface_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L169-L234"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SlabEntry.surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Calculates the surface energy of this SlabEntry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14626,7 +14626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SurfaceEnergyPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L344-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SurfaceEnergyPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ucell_entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_entries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L344-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class used for generating plots to analyze the thermodynamics of surfaces
 of a material. Produces stability maps of different slab configurations,
@@ -14634,7 +14634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (future release), and Wulff shapes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries">
-<span class="sig-name descname"><span class="pre">all_slab_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_slab_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.all_slab_entries" title="Link to this definition"></a></dt>
 <dd><p>Either a list of SlabEntry objects (note for a list, the
 SlabEntry must have the adsorbates and clean_entry parameter plugged in) or a Nested
 dictionary containing a list of entries for slab calculations as
@@ -14664,7 +14664,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict">
-<span class="sig-name descname"><span class="pre">color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of colors (r,g,b,a) when plotting surface energy stability.
 The keys are individual surface entries where clean surfaces have a solid color while
 the corresponding adsorbed surface will be transparent.</p>
@@ -14677,7 +14677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry">
-<span class="sig-name descname"><span class="pre">ucell_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ucell_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ucell_entry" title="Link to this definition"></a></dt>
 <dd><p>ComputedStructureEntry of the bulk reference for
 this particular material.</p>
 <dl class="field-list simple">
@@ -14689,7 +14689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries">
-<span class="sig-name descname"><span class="pre">ref_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ref_entries</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.ref_entries" title="Link to this definition"></a></dt>
 <dd><p>List of ComputedStructureEntries to be used for calculating chemical potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14700,7 +14700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict">
-<span class="sig-name descname"><span class="pre">facet_color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facet_color_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.facet_color_dict" title="Link to this definition"></a></dt>
 <dd><p>Randomly generated dictionary of colors associated with each facet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -14737,7 +14737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE">
-<span class="sig-name descname"><span class="pre">BE_vs_clean_SE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_monolayer</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1083-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BE_vs_clean_SE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate_monolayer</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1083-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.BE_vs_clean_SE" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>For each facet, plot the clean surface energy against the most</dt><dd><p>stable binding energy.</p>
 </dd>
@@ -14772,7 +14772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot">
-<span class="sig-name descname"><span class="pre">area_frac_vs_chempot_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L536-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">area_frac_vs_chempot_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">increments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L536-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.area_frac_vs_chempot_plot" title="Link to this definition"></a></dt>
 <dd><p>1D plot. Plots the change in the area contribution
 of each facet as a function of chemical potential.</p>
 <dl class="field-list simple">
@@ -14802,7 +14802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chempot_plot_addons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xrange</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_el</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1047-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chempot_plot_addons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xrange</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_el</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1047-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_plot_addons" title="Link to this definition"></a></dt>
 <dd><p>Helper function to a chempot plot look nicer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14823,7 +14823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma">
-<span class="sig-name descname"><span class="pre">chempot_vs_gamma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_entry_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L890-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chempot_vs_gamma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_entry_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L890-L1007"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Plots the surface energy as a function of chemical potential.</dt><dd><p>Each facet will be associated with its own distinct colors.
 Dashed lines will represent stoichiometries different from that
@@ -14868,7 +14868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one">
-<span class="sig-name descname"><span class="pre">chempot_vs_gamma_plot_one</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L828-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chempot_vs_gamma_plot_one</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Symbol</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">JPERM2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L828-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.chempot_vs_gamma_plot_one" title="Link to this definition"></a></dt>
 <dd><p>Helper function to help plot the surface energy of a
 single SlabEntry as a function of chemical potential.</p>
 <dl class="field-list simple">
@@ -14898,7 +14898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict">
-<span class="sig-name descname"><span class="pre">color_palette_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L791-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_palette_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L791-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.color_palette_dict" title="Link to this definition"></a></dt>
 <dd><p>Helper function to assign each facet a unique color using a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14915,7 +14915,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u">
-<span class="sig-name descname"><span class="pre">get_stable_entry_at_u</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L441-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entry_at_u</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.surface_analysis.SlabEntry" title="pymatgen.analysis.surface_analysis.SlabEntry"><span class="pre">SlabEntry</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L441-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_stable_entry_at_u" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the entry corresponding to the most stable slab for a particular</dt><dd><p>facet at a specific chempot. We assume that surface energy is constant
 so all free variables must be set with delu_dict, otherwise they are
@@ -14945,7 +14945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium">
-<span class="sig-name descname"><span class="pre">get_surface_equilibrium</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L618-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_surface_equilibrium</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab_entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L618-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.get_surface_equilibrium" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Takes in a list of SlabEntries and calculates the chemical potentials</dt><dd><p>at which all slabs in the list coexists simultaneously. Useful for
 building surface phase diagrams. Note that to solve for x equations
@@ -14977,7 +14977,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE">
-<span class="sig-name descname"><span class="pre">monolayer_vs_BE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1009-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monolayer_vs_BE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plot_eads</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1009-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.monolayer_vs_BE" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Plots the binding energy as a function of monolayers (ML), i.e.</dt><dd><p>the fractional area adsorbate density for all facets. For each
 facet at a specific monolayer, only plot the lowest binding energy.</p>
@@ -14999,7 +14999,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables">
-<span class="sig-name descname"><span class="pre">set_all_variables</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1270-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_all_variables</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1270-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.set_all_variables" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Set all chemical potential values and returns a dictionary where</dt><dd><p>the key is a sympy Symbol and the value is a float (chempot).</p>
 </dd>
@@ -15022,7 +15022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict">
-<span class="sig-name descname"><span class="pre">stable_u_range_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dmu_at_0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_se_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L661-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stable_u_range_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chempot_range</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_delu</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dmu_at_0</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_se_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L661-L789"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.stable_u_range_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates a dictionary where each entry is a key pointing to a
 chemical potential range where the surface of that entry is stable.
 Does so by enumerating through all possible solutions (intersect)
@@ -15058,7 +15058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map">
-<span class="sig-name descname"><span class="pre">surface_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ranges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unphysical_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1132-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">surface_chempot_range_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ranges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unphysical_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1132-L1268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.surface_chempot_range_map" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Adapted from the get_chempot_range_map() method in the PhaseDiagram</dt><dd><p>class. Plot the chemical potential range map based on surface
 energy stability. Currently works only for 2-component PDs. At
@@ -15098,7 +15098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot">
-<span class="sig-name descname"><span class="pre">wulff_from_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.wulff.WulffShape" title="pymatgen.analysis.wulff.WulffShape"><span class="pre">WulffShape</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L494-L534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_from_chempot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delu_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delu_default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_clean</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_doped</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.wulff.WulffShape" title="pymatgen.analysis.wulff.WulffShape"><span class="pre">WulffShape</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L494-L534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.SurfaceEnergyPlotter.wulff_from_chempot" title="Link to this definition"></a></dt>
 <dd><p>Method to get the Wulff shape at a specific chemical potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15125,13 +15125,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WorkFunctionAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_along_c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1326-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WorkFunctionAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_along_c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1326-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class used for calculating the work function from a slab model and
 visualizing the behavior of the local potential along the slab.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15142,7 +15142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c">
-<span class="sig-name descname"><span class="pre">locpot_along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">locpot_along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.locpot_along_c" title="Link to this definition"></a></dt>
 <dd><p>Local potential in eV along points along the c axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15153,7 +15153,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot">
-<span class="sig-name descname"><span class="pre">vacuum_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.vacuum_locpot" title="Link to this definition"></a></dt>
 <dd><p>The maximum local potential along the c direction for the slab model,
 i.e. the potential at the vacuum.</p>
 <dl class="field-list simple">
@@ -15165,7 +15165,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function">
-<span class="sig-name descname"><span class="pre">work_function</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">work_function</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.work_function" title="Link to this definition"></a></dt>
 <dd><p>The minimum energy needed to move an electron from the surface to infinity.
 Defined as the difference between the potential at the vacuum and the Fermi energy.</p>
 <dl class="field-list simple">
@@ -15177,7 +15177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab">
-<span class="sig-name descname"><span class="pre">slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.slab" title="Link to this definition"></a></dt>
 <dd><p>The slab structure model.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15188,7 +15188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c">
-<span class="sig-name descname"><span class="pre">along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">along_c</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.along_c" title="Link to this definition"></a></dt>
 <dd><p>Points along the c direction with same increments as the locpot in the c axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15199,7 +15199,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot">
-<span class="sig-name descname"><span class="pre">ave_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ave_locpot</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_locpot" title="Link to this definition"></a></dt>
 <dd><p>Mean of the minimum and maximum (vacuum) locpot along c.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15210,7 +15210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites">
-<span class="sig-name descname"><span class="pre">sorted_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sorted_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.sorted_sites" title="Link to this definition"></a></dt>
 <dd><p>List of sites from the slab sorted along the c direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15221,7 +15221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p">
-<span class="sig-name descname"><span class="pre">ave_bulk_p</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ave_bulk_p</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/surface_analysis.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.ave_bulk_p" title="Link to this definition"></a></dt>
 <dd><p>The average locpot of the slab region along the c direction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15247,7 +15247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1569-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">locpot_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1569-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.from_files" title="Link to this definition"></a></dt>
 <dd><p>Initialize a WorkFunctionAnalyzer from POSCAR, LOCPOT, and OUTCAR files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15271,7 +15271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels">
-<span class="sig-name descname"><span class="pre">get_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1466-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1466-L1539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_labels" title="Link to this definition"></a></dt>
 <dd><p>Handles the optional labelling of the plot with relevant quantities</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15286,7 +15286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot">
-<span class="sig-name descname"><span class="pre">get_locpot_along_slab_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1413-L1464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_locpot_along_slab_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1413-L1464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.get_locpot_along_slab_plot" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get a plot of the local potential (eV) vs the</dt><dd><p>position along the c axis of the slab model (Ang).</p>
 </dd>
@@ -15307,7 +15307,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged">
-<span class="sig-name descname"><span class="pre">is_converged</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_points_frac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0025</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1541-L1567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_converged</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_points_frac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0025</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1541-L1567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.WorkFunctionAnalyzer.is_converged" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>A well converged work function should have a flat electrostatic</dt><dd><p>potential within some distance (min_point) about where the peak
 electrostatic potential is found along the c direction of the
@@ -15332,7 +15332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.entry_dict_from_list">
-<span class="sig-name descname"><span class="pre">entry_dict_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1297-L1323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.entry_dict_from_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_dict_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_slab_entries</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1297-L1323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.entry_dict_from_list" title="Link to this definition"></a></dt>
 <dd><p>Converts a list of SlabEntry to an appropriate dictionary. It is
 assumed that if there is no adsorbate, then it is a clean SlabEntry
 and that adsorbed SlabEntry has the clean_entry parameter set.</p>
@@ -15356,7 +15356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.surface_analysis.sub_chempots">
-<span class="sig-name descname"><span class="pre">sub_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gamma_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/surface_analysis.py#L1880-L1905"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.sub_chempots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sub_chempots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gamma_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chempots</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/surface_analysis.py#L1880-L1905"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.surface_analysis.sub_chempots" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Uses dot product of numpy array to sub chemical potentials</dt><dd><p>into the surface grand potential. This is much faster
 than using the subs function in sympy.</p>
@@ -15383,7 +15383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A module to perform experimental thermochemical data analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpdname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phaseinfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(298,</span> <span class="pre">298)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/thermochemistry.py#L22-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpdname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phaseinfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">formula</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(298,</span> <span class="pre">298)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/thermochemistry.py#L22-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container for experimental thermo-chemical data.</p>
 <dl class="field-list simple">
@@ -15411,13 +15411,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/thermochemistry.py#L91-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/thermochemistry.py#L91-L105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.thermochemistry.ThermoData.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/thermochemistry.py#L70-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/thermochemistry.py#L70-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.thermochemistry.ThermoData.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -15439,7 +15439,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This allows the usage and customization in Python.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NEBAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L29-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NEBAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L29-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An NEBAnalysis class.</p>
 <p>Initialize an NEBAnalysis from the cumulative root mean squared distances
@@ -15461,7 +15461,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L264-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L264-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of NEBAnalysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -15472,7 +15472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.from_dir">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L189-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_dir" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L189-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_dir" title="Link to this definition"></a></dt>
 <dd><p>Initialize a NEBAnalysis object from a directory of a NEB run.
 Note that OUTCARs must be present in all image directories. For the
 terminal OUTCARs from relaxation calculations, you can specify the
@@ -15513,7 +15513,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.from_outcars">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L86-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_outcars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outcars</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L86-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.from_outcars" title="Link to this definition"></a></dt>
 <dd><p>Initialize an NEBAnalysis from Outcar and Structure objects. Use
 the static constructors, e.g. from_dir instead if you
 prefer to have these automatically generated from a directory of NEB
@@ -15535,7 +15535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.get_extrema">
-<span class="sig-name descname"><span class="pre">get_extrema</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L129-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_extrema" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extrema</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L129-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_extrema" title="Link to this definition"></a></dt>
 <dd><p>Get the positions of the extrema along the MEP. Both local
 minimums and maximums are returned.</p>
 <dl class="field-list simple">
@@ -15554,7 +15554,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_barrier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L153-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normalize_rxn_coordinate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label_barrier</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L153-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get an NEB plot. Uses Henkelman’s approach of spline fitting
 each section of the reaction path based on tangent force and energies.</p>
 <dl class="field-list simple">
@@ -15576,7 +15576,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.NEBAnalysis.setup_spline">
-<span class="sig-name descname"><span class="pre">setup_spline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L60-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.setup_spline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_spline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spline_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L60-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.NEBAnalysis.setup_spline" title="Link to this definition"></a></dt>
 <dd><p>Setup of the options for the spline interpolation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15591,7 +15591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.transition_state.combine_neb_plots">
-<span class="sig-name descname"><span class="pre">combine_neb_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neb_analyses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arranged_neb_analyses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse_plot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/transition_state.py#L281-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.combine_neb_plots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">combine_neb_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neb_analyses</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arranged_neb_analyses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse_plot</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/transition_state.py#L281-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.transition_state.combine_neb_plots" title="Link to this definition"></a></dt>
 <dd><p>neb_analyses: a list of NEBAnalysis objects.</p>
 <p>arranged_neb_analyses: The code connects two end points with the
 smallest-energy difference. If all end points have very close energies, it’s
@@ -15625,7 +15625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (2016). Surface energies of elemental crystals. Scientific Data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffFacet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffFacet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dual_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_ind_orig</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L72-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffFacet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffFacet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dual_pt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">m_ind_orig</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L72-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffFacet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Helper container for each Wulff plane.</p>
 <dl class="field-list simple">
@@ -15645,7 +15645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffShape</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L97-L736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WulffShape</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_surf_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L97-L736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate Wulff Shape from list of miller index and surface energies,
 with given conventional unit cell.
@@ -15663,7 +15663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.debug">
-<span class="sig-name descname"><span class="pre">debug</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.debug" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debug</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.debug" title="Link to this definition"></a></dt>
 <dd><p>Whether to print debug information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15674,7 +15674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.alpha">
-<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alpha</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.alpha" title="Link to this definition"></a></dt>
 <dd><p>Transparency of the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15685,7 +15685,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.color_set">
-<span class="sig-name descname"><span class="pre">color_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_set" title="Link to this definition"></a></dt>
 <dd><p>colors to use for facets.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15696,7 +15696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.grid_off">
-<span class="sig-name descname"><span class="pre">grid_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.grid_off" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">grid_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.grid_off" title="Link to this definition"></a></dt>
 <dd><p>Whether to turn off the grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15707,7 +15707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.axis_off">
-<span class="sig-name descname"><span class="pre">axis_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.axis_off" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">axis_off</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.axis_off" title="Link to this definition"></a></dt>
 <dd><p>Whether to turn off the axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15718,7 +15718,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.show_area">
-<span class="sig-name descname"><span class="pre">show_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show_area" title="Link to this definition"></a></dt>
 <dd><p>Whether to show the area of each facet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15729,7 +15729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.off_color">
-<span class="sig-name descname"><span class="pre">off_color</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.off_color" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">off_color</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.off_color" title="Link to this definition"></a></dt>
 <dd><p>Color of facets not on the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15740,7 +15740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.structure" title="Link to this definition"></a></dt>
 <dd><p>Input conventional unit cell (with H) from lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15751,7 +15751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_list">
-<span class="sig-name descname"><span class="pre">miller_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_list" title="Link to this definition"></a></dt>
 <dd><p>input Miller indices, for hcp in the form of hkil.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15762,7 +15762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.hkl_list">
-<span class="sig-name descname"><span class="pre">hkl_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.hkl_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.hkl_list" title="Link to this definition"></a></dt>
 <dd><p>Modified Miller indices in the same order as input_miller.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15773,7 +15773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.e_surf_list">
-<span class="sig-name descname"><span class="pre">e_surf_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.e_surf_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">e_surf_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.e_surf_list" title="Link to this definition"></a></dt>
 <dd><p>input surface energies in the same order as input_miller.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15784,7 +15784,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.lattice">
-<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.lattice" title="Link to this definition"></a></dt>
 <dd><p>Input lattice for the conventional unit cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15795,7 +15795,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.facets">
-<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.facets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">facets</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.facets" title="Link to this definition"></a></dt>
 <dd><p>WulffFacet objects considering symmetry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15806,7 +15806,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.dual_cv_simp">
-<span class="sig-name descname"><span class="pre">dual_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.dual_cv_simp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dual_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.dual_cv_simp" title="Link to this definition"></a></dt>
 <dd><p>Simplices from the dual convex hull (dual_pt).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15817,7 +15817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.wulff_pt_list">
-<span class="sig-name descname"><span class="pre">wulff_pt_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_pt_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_pt_list</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_pt_list" title="Link to this definition"></a></dt>
 <dd><p>Wulff points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15828,7 +15828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.wulff_cv_simp">
-<span class="sig-name descname"><span class="pre">wulff_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_cv_simp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wulff_cv_simp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.wulff_cv_simp" title="Link to this definition"></a></dt>
 <dd><p>Simplices from the convex hull of wulff_pt_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15839,7 +15839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.on_wulff">
-<span class="sig-name descname"><span class="pre">on_wulff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.on_wulff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">on_wulff</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.on_wulff" title="Link to this definition"></a></dt>
 <dd><p>List for all input_miller, True if on the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15850,7 +15850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.color_area">
-<span class="sig-name descname"><span class="pre">color_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">color_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.color_area" title="Link to this definition"></a></dt>
 <dd><p>List for all input_miller, total area on the Wulff shape, off_wulff = 0.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15861,7 +15861,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_area">
-<span class="sig-name descname"><span class="pre">miller_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of Miller indices and their corresponding areas.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -15882,21 +15882,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.anisotropy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.anisotropy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anisotropy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.anisotropy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: Coefficient of Variation from weighted surface energy. The ideal sphere is 0.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.area_fraction_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">area_fraction_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.area_fraction_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">area_fraction_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.area_fraction_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict: {hkl: area_hkl/total area on wulff}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.effective_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">effective_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.effective_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">effective_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.effective_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the WulffShape (in Angstroms) when the WulffShape is approximated as a sphere.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -15910,13 +15910,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_line_in_facet">
-<span class="sig-name descname"><span class="pre">get_line_in_facet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">facet</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L316-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_line_in_facet" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_line_in_facet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">facet</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L316-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_line_in_facet" title="Link to this definition"></a></dt>
 <dd><p>Get the sorted pts in a facet used to draw a line.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_pos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.75,</span> <span class="pre">0.15,</span> <span class="pre">0.05,</span> <span class="pre">0.65)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aspect_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(8,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L338-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_off</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_pos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.75,</span> <span class="pre">0.15,</span> <span class="pre">0.05,</span> <span class="pre">0.65)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bar_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aspect_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(8,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L338-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get the Wulff shape plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15962,7 +15962,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.get_plotly">
-<span class="sig-name descname"><span class="pre">get_plotly</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L473-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plotly" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotly</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">color_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PuBu'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">off_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'red'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units_in_JPERM2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L473-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.get_plotly" title="Link to this definition"></a></dt>
 <dd><p>Get the Wulff shape as a plotly Figure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -15997,7 +15997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_area_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_area_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_area_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_area_dict" title="Link to this definition"></a></dt>
 <dd><p>area_hkl on wulff}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -16008,7 +16008,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.miller_energy_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_energy_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_energy_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">miller_energy_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.miller_energy_dict" title="Link to this definition"></a></dt>
 <dd><p>surface energy_hkl}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -16019,7 +16019,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.shape_factor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">shape_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.shape_factor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">shape_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.shape_factor" title="Link to this definition"></a></dt>
 <dd><p>Determine the critical nucleus size.
 A large shape factor indicates great anisotropy.
 See Ballufi, R. W., Allen, S. M. &amp; Carter, W. C. Kinetics</p>
@@ -16038,7 +16038,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L307-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L307-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.show" title="Link to this definition"></a></dt>
 <dd><p>Show the Wulff plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16052,27 +16052,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.surface_area" title="Link to this definition"></a></dt>
 <dd><p>Total surface area of Wulff shape.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.tot_corner_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_corner_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_corner_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_corner_sites</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_corner_sites" title="Link to this definition"></a></dt>
 <dd><p>The number of vertices in the convex hull.
 Useful for identifying catalytically active sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.tot_edges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tot_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.tot_edges" title="Link to this definition"></a></dt>
 <dd><p>The number of edges in the convex hull.
 Useful for identifying catalytically active sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.total_surface_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.total_surface_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.total_surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Total surface energy of the Wulff shape.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -16086,13 +16086,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the Wulff shape.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.WulffShape.weighted_surface_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weighted_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.weighted_surface_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weighted_surface_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/wulff.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.WulffShape.weighted_surface_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 sum(surface_energy_hkl * area_hkl)/ sum(area_hkl).</p>
 </dd></dl>
@@ -16101,7 +16101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.get_tri_area">
-<span class="sig-name descname"><span class="pre">get_tri_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pts</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L58-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.get_tri_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tri_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pts</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L58-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.get_tri_area" title="Link to this definition"></a></dt>
 <dd><p>Given a list of coords for 3 points,
 Compute the area of this triangle.</p>
 <dl class="field-list simple">
@@ -16113,7 +16113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.wulff.hkl_tuple_to_str">
-<span class="sig-name descname"><span class="pre">hkl_tuple_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkl</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/wulff.py#L47-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.hkl_tuple_to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_tuple_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hkl</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/wulff.py#L47-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.wulff.hkl_tuple_to_str" title="Link to this definition"></a></dt>
 <dd><p>Prepare for display on plots “(hkl)” for surfaces</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -16142,7 +16142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This version contains all detailed information for all orbitals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XPS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/xps.py#L74-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XPS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/xps.py#L74-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>An X-ray photoelectron spectra.</p>
 <dl class="field-list simple">
@@ -16161,17 +16161,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Binding</span> <span class="pre">Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Binding</span> <span class="pre">Energy</span> <span class="pre">(eV)'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xps.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.xps.XPS.from_dos">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/xps.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.from_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/xps.py#L80-L100"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xps.XPS.from_dos" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
diff --git a/docs/pymatgen.analysis.interfaces.html b/docs/pymatgen.analysis.interfaces.html
index b9db141aedd..294f1724044 100644
--- a/docs/pymatgen.analysis.interfaces.html
+++ b/docs/pymatgen.analysis.interfaces.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.interfaces package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.interfaces package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -145,7 +145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to store, generate, and manipulate material interfaces.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoherentInterfaceBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zslgen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><span class="pre">ZSLGenerator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L24-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CoherentInterfaceBuilder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zslgen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><span class="pre">ZSLGenerator</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L24-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class constructs the coherent interfaces between two crystalline slabs
 Coherency is defined by matching lattices not sub-planes.</p>
@@ -162,7 +162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces">
-<span class="sig-name descname"><span class="pre">get_interfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">termination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_layers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.interface.Interface" title="pymatgen.core.interface.Interface"><span class="pre">Interface</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L151-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interfaces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">termination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_layers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.interface.Interface" title="pymatgen.core.interface.Interface"><span class="pre">Interface</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L151-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.CoherentInterfaceBuilder.get_interfaces" title="Link to this definition"></a></dt>
 <dd><p>Generate interface structures given the film and substrate structure
 as well as the desired terminations.</p>
 <dl class="field-list simple">
@@ -186,20 +186,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d">
-<span class="sig-name descname"><span class="pre">from_2d_to_3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L295-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_2d_to_3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L295-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.from_2d_to_3d" title="Link to this definition"></a></dt>
 <dd><p>Convert a 2D matrix to a 3D matrix.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform">
-<span class="sig-name descname"><span class="pre">get_2d_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L287-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_2d_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L287-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_2d_transform" title="Link to this definition"></a></dt>
 <dd><p>Gets a 2d transformation matrix
 that converts start to end.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d">
-<span class="sig-name descname"><span class="pre">get_rot_3d_for_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_matrix</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L262-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rot_3d_for_2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_matrix</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/coherent_interfaces.py#L262-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.coherent_interfaces.get_rot_3d_for_2d" title="Link to this definition"></a></dt>
 <dd><p>Find transformation matrix that will rotate and strain the film to the substrate while preserving the c-axis.</p>
 </dd></dl>
 
@@ -209,7 +209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to identify optimal substrates for film growth.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L87-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_max_miller</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L87-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="pymatgen.analysis.interfaces.zsl.ZSLGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLGenerator</span></code></a></p>
 <p>This class applies a set of search criteria to identify suitable
 substrates for film growth. It first uses a topological search by Zur
@@ -232,7 +232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lowest</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L146-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lowest</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L146-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.calculate" title="Link to this definition"></a></dt>
 <dd><p>Find all topological matches for the substrate and calculates elastic
 strain energy and total energy for the film if elasticity tensor and
 ground state energy are provided:</p>
@@ -257,7 +257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors">
-<span class="sig-name descname"><span class="pre">generate_surface_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L113-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_surface_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_millers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L113-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateAnalyzer.generate_surface_vectors" title="Link to this definition"></a></dt>
 <dd><p>Generate the film/substrate slab combinations for a set of given
 miller indices.</p>
 <dl class="field-list simple">
@@ -278,51 +278,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">von_mises_strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elastic_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L20-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstrateMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">von_mises_strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elastic_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L20-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><code class="xref py py-class docutils literal notranslate"><span class="pre">ZSLMatch</span></code></a></p>
 <p>A substrate match building on the Zur and McGill algorithm. This match class includes the miller
 planes of the film and substrate the full strain tensor, the Von Mises strain, the ground state
 energy if provided, and the elastic energy.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy">
-<span class="sig-name descname"><span class="pre">elastic_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.elastic_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller">
-<span class="sig-name descname"><span class="pre">film_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.film_miller" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_zsl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><span class="pre">ZSLMatch</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L35-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_zsl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="pymatgen.analysis.interfaces.zsl.ZSLMatch"><span class="pre">ZSLMatch</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_miller</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elasticity_tensor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ground_state_energy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/substrate_analyzer.py#L35-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.from_zsl" title="Link to this definition"></a></dt>
 <dd><p>Generate a substrate match from a ZSL match plus metadata.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy">
-<span class="sig-name descname"><span class="pre">ground_state_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_state_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.ground_state_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain">
-<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.elasticity.html#pymatgen.analysis.elasticity.strain.Strain" title="pymatgen.analysis.elasticity.strain.Strain"><span class="pre">Strain</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.strain" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller">
-<span class="sig-name descname"><span class="pre">substrate_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_miller</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.substrate_miller" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.total_energy" title="Link to this definition"></a></dt>
 <dd><p>Total energy of this match.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain">
-<span class="sig-name descname"><span class="pre">von_mises_strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">von_mises_strain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/substrate_analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.substrate_analyzer.SubstrateMatch.von_mises_strain" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -333,7 +333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements the Zur and McGill lattice matching algorithm.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_area_ratio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L62-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_area_ratio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.09</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_area</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L62-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class generate matching interface super lattices based on the methodology
 of lattice vector matching for heterostructural interfaces proposed by
@@ -372,7 +372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets">
-<span class="sig-name descname"><span class="pre">generate_sl_transformation_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_area</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_area</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_sl_transformation_sets</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_area</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_area</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L111-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.generate_sl_transformation_sets" title="Link to this definition"></a></dt>
 <dd><p>Generate transformation sets for film/substrate pair given the
 area of the unit cell area for the film and substrate. The
 transformation sets map the film and substrate unit cells to super
@@ -402,7 +402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations">
-<span class="sig-name descname"><span class="pre">get_equiv_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L146-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equiv_transformations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L146-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLGenerator.get_equiv_transformations" title="Link to this definition"></a></dt>
 <dd><p>Applies the transformation_sets to the film and substrate vectors
 to generate super-lattices and checks if they matches.
 Returns all matching vectors sets.</p>
@@ -427,7 +427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L19-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZSLMatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">film_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_sl_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_vectors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substrate_transformation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L19-L59"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A match from the Zur and McGill Algorithm. The super_lattice vectors are listed
 as _sl_vectors. These are reduced according to the algorithm in the paper which
@@ -435,51 +435,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 the appropriate transformation matrix.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors">
-<span class="sig-name descname"><span class="pre">film_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_sl_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation">
-<span class="sig-name descname"><span class="pre">film_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_transformation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors">
-<span class="sig-name descname"><span class="pre">film_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">film_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.film_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_area</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_area" title="Link to this definition"></a></dt>
 <dd><p>The area of the match between the substrate and film super lattice vectors.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_transformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">match_transformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.match_transformation" title="Link to this definition"></a></dt>
 <dd><p>The transformation matrix to convert the film super lattice vectors to the substrate.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors">
-<span class="sig-name descname"><span class="pre">substrate_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_sl_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_sl_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation">
-<span class="sig-name descname"><span class="pre">substrate_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_transformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_transformation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors">
-<span class="sig-name descname"><span class="pre">substrate_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substrate_vectors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/interfaces/zsl.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.ZSLMatch.substrate_vectors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.fast_norm">
-<span class="sig-name descname"><span class="pre">fast_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L260-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.fast_norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fast_norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L260-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.fast_norm" title="Link to this definition"></a></dt>
 <dd><p>Much faster variant of numpy linalg norm.</p>
 <p>Note that if numba is installed, this cannot be provided a list of ints;
 please ensure input a is an np.array of floats.</p>
@@ -487,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices">
-<span class="sig-name descname"><span class="pre">gen_sl_transform_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">area_multiple</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L217-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen_sl_transform_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">area_multiple</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L217-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.gen_sl_transform_matrices" title="Link to this definition"></a></dt>
 <dd><p>Generates the transformation matrices that convert a set of 2D
 vectors into a super lattice of integer area multiple as proven
 in Cassels:</p>
@@ -512,13 +512,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.get_factors">
-<span class="sig-name descname"><span class="pre">get_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L308-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.get_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L308-L313"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.get_factors" title="Link to this definition"></a></dt>
 <dd><p>Generate all factors of n.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.is_same_vectors">
-<span class="sig-name descname"><span class="pre">is_same_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L340-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_same_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bidirectional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_length_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.03</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L340-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.is_same_vectors" title="Link to this definition"></a></dt>
 <dd><p>Determine if two sets of vectors are the same within length and angle
 tolerances
 :param vec_set1: an array of two vectors
@@ -529,14 +529,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.reduce_vectors">
-<span class="sig-name descname"><span class="pre">reduce_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L285-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L285-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.reduce_vectors" title="Link to this definition"></a></dt>
 <dd><p>Generate independent and unique basis vectors based on the
 methodology of Zur and McGill.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_angle">
-<span class="sig-name descname"><span class="pre">rel_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L248-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec_set1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec_set2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L248-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate the relative angle between two vector sets.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -550,19 +550,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.rel_strain">
-<span class="sig-name descname"><span class="pre">rel_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L242-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rel_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vec2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L242-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.rel_strain" title="Link to this definition"></a></dt>
 <dd><p>Calculate relative strain between two vectors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_angle">
-<span class="sig-name descname"><span class="pre">vec_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L271-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vec_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L271-L276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate angle between two vectors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.interfaces.zsl.vec_area">
-<span class="sig-name descname"><span class="pre">vec_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/interfaces/zsl.py#L279-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_area" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vec_area</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interfaces/zsl.py#L279-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interfaces.zsl.vec_area" title="Link to this definition"></a></dt>
 <dd><p>Area of lattice plane defined by two vectors.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.magnetism.html b/docs/pymatgen.analysis.magnetism.html
index 6070f7ebeee..3091c5d7075 100644
--- a/docs/pymatgen.analysis.magnetism.html
+++ b/docs/pymatgen.analysis.magnetism.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.magnetism package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.magnetism package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -179,7 +179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (e.g. Structures with associated magmom tags).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CollinearMagneticStructureAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_magmom_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><span class="pre">OverwriteMagmomMode</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OverwriteMagmomMode.none</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detect_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_net_positive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_nonmag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L73-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CollinearMagneticStructureAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_magmom_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode"><span class="pre">OverwriteMagmomMode</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OverwriteMagmomMode.none</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">detect_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_net_positive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_nonmag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L73-L580"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class which provides a few helpful methods to analyze
 collinear magnetic structures.</p>
@@ -240,7 +240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info">
-<span class="sig-name descname"><span class="pre">get_exchange_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L509-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_exchange_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L509-L529"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_exchange_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the information on the symmetry of the Hamiltonian
 describing the exchange energy of the system, taking into
 account relative direction of magnetic moments but not their
@@ -264,7 +264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure">
-<span class="sig-name descname"><span class="pre">get_ferromagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L371-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ferromagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L371-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_ferromagnetic_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with all magnetic moments positive
 or zero.</p>
 <dl class="field-list simple">
@@ -280,7 +280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure">
-<span class="sig-name descname"><span class="pre">get_nonmagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L353-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nonmagnetic_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L353-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_nonmagnetic_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure without magnetic moments defined.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -295,7 +295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms">
-<span class="sig-name descname"><span class="pre">get_structure_with_only_magnetic_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L334-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_only_magnetic_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">make_primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L334-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_only_magnetic_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with only magnetic atoms present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -310,26 +310,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin">
-<span class="sig-name descname"><span class="pre">get_structure_with_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L324-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L324-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.get_structure_with_spin" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with species decorated with spin values instead
 of using magmom site properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_magnetic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_magnetic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.is_magnetic" title="Link to this definition"></a></dt>
 <dd><p>Convenience property, returns True if any non-zero magmoms present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magmoms" title="Link to this definition"></a></dt>
 <dd><p>Convenience property, returns magmoms as a numpy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_species_and_magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magnetic_species_and_magmoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.magnetic_species_and_magmoms" title="Link to this definition"></a></dt>
 <dd><p>A dict of magnetic species and the magnitude of
 their associated magmoms. Will return a list if there are
 multiple magmoms per species.</p>
@@ -342,7 +342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering">
-<span class="sig-name descname"><span class="pre">matches_ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L531-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches_ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L531-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.matches_ordering" title="Link to this definition"></a></dt>
 <dd><p>Compares the magnetic orderings of one structure with another.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -359,13 +359,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_magnetic_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number_of_magnetic_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_magnetic_sites" title="Link to this definition"></a></dt>
 <dd><p>Number of magnetic sites present in structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites">
-<span class="sig-name descname"><span class="pre">number_of_unique_magnetic_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L448-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_unique_magnetic_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L448-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.number_of_unique_magnetic_sites" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -384,7 +384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering"><span class="pre">Ordering</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="pymatgen.analysis.magnetism.analyzer.Ordering"><span class="pre">Ordering</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.ordering" title="Link to this definition"></a></dt>
 <dd><p>Apply heuristics to return a magnetic ordering for a collinear
 magnetic structure. Result is not guaranteed to be correct, just a best
 guess. Tolerance for minimum total magnetization to be considered
@@ -407,13 +407,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_specie" title="Link to this definition"></a></dt>
 <dd><p>Specie-&gt;Species rename. Used to maintain backwards compatibility.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_magnetic_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.CollinearMagneticStructureAnalyzer.types_of_magnetic_species" title="Link to this definition"></a></dt>
 <dd><p>Equivalent to Structure.types_of_specie but only returns magnetic species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -429,18 +429,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticDeformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L1049-L1051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticDeformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L1049-L1051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of MagneticDeformation(deformation, type)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation">
-<span class="sig-name descname"><span class="pre">deformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deformation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.deformation" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation.type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -448,7 +448,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStructureEnumerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">automatic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_by_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformation_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L583-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticStructureEnumerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strategies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">automatic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">truncate_by_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformation_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L583-L1046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Combines MagneticStructureAnalyzer and MagOrderingTransformation to
 automatically generate a set of transformations for a given structure
@@ -481,83 +481,83 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies">
-<span class="sig-name descname"><span class="pre">available_strategies</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic',</span> <span class="pre">'ferrimagnetic_by_motif',</span> <span class="pre">'ferrimagnetic_by_species',</span> <span class="pre">'antiferromagnetic_by_motif',</span> <span class="pre">'nonmagnetic')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">available_strategies</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('ferromagnetic',</span> <span class="pre">'antiferromagnetic',</span> <span class="pre">'ferrimagnetic_by_motif',</span> <span class="pre">'ferrimagnetic_by_species',</span> <span class="pre">'antiferromagnetic_by_motif',</span> <span class="pre">'nonmagnetic')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.MagneticStructureEnumerator.available_strategies" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L50-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ordering</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L50-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumeration defining possible magnetic orderings.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.AFM">
-<span class="sig-name descname"><span class="pre">AFM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AFM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AFM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'AFM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.AFM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FM">
-<span class="sig-name descname"><span class="pre">FM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.FiM">
-<span class="sig-name descname"><span class="pre">FiM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FiM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FiM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'FiM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.FiM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.NM">
-<span class="sig-name descname"><span class="pre">NM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'NM'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.NM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.Ordering.Unknown">
-<span class="sig-name descname"><span class="pre">Unknown</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Unknown'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Unknown</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Unknown'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.Ordering.Unknown" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OverwriteMagmomMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L61-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OverwriteMagmomMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L61-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumeration defining different modes for analyzer.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none">
-<span class="sig-name descname"><span class="pre">none</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">none</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'none'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.none" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'normalize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'normalize'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.normalize" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all">
-<span class="sig-name descname"><span class="pre">replace_all</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_all</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined">
-<span class="sig-name descname"><span class="pre">replace_all_if_undefined</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all_if_undefined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_all_if_undefined</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'replace_all_if_undefined'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.replace_all_if_undefined" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign">
-<span class="sig-name descname"><span class="pre">respect_sign</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_sign'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">respect_sign</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_sign'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_sign" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros">
-<span class="sig-name descname"><span class="pre">respect_zeros</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_zeros'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">respect_zeros</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'respect_zeros'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.OverwriteMagmomMode.respect_zeros" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.analyzer.magnetic_deformation">
-<span class="sig-name descname"><span class="pre">magnetic_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_B</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><span class="pre">MagneticDeformation</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/analyzer.py#L1054-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magnetic_deformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_B</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.magnetism.analyzer.MagneticDeformation" title="pymatgen.analysis.magnetism.analyzer.MagneticDeformation"><span class="pre">MagneticDeformation</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/analyzer.py#L1054-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.analyzer.magnetic_deformation" title="Link to this definition"></a></dt>
 <dd><p>Calculate ‘magnetic deformation proxy’,
 a measure of deformation (norm of finite strain)
 between ‘non-magnetic’ (non-spin-polarized) and
@@ -585,12 +585,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 model.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.02</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L36-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergMapper</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.02</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L36-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Compute exchange parameters from low energy magnetic orderings.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy">
-<span class="sig-name descname"><span class="pre">strategy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">strategy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.strategy" title="Link to this definition"></a></dt>
 <dd><p>Class from pymatgen.analysis.local_env for constructing graphs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -601,7 +601,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs">
-<span class="sig-name descname"><span class="pre">sgraphs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sgraphs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.sgraphs" title="Link to this definition"></a></dt>
 <dd><p>StructureGraph objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -612,7 +612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids">
-<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.unique_site_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps each site to its unique numerical identifier.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -623,7 +623,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids">
-<span class="sig-name descname"><span class="pre">wyckoff_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">wyckoff_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.wyckoff_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps unique numerical identifier to wyckoff position.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -634,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions">
-<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.nn_interactions" title="Link to this definition"></a></dt>
 <dd><p>{i: j} pairs of NN interactions between unique sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -645,7 +645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists">
-<span class="sig-name descname"><span class="pre">dists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dists</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.dists" title="Link to this definition"></a></dt>
 <dd><p>NN, NNN, and NNNN interaction distances</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -656,7 +656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat">
-<span class="sig-name descname"><span class="pre">ex_mat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_mat</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_mat" title="Link to this definition"></a></dt>
 <dd><p>Invertible Heisenberg Hamiltonian for each graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -667,7 +667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params">
-<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.ex_params" title="Link to this definition"></a></dt>
 <dd><p>Exchange parameter values (meV/atom)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -700,7 +700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange">
-<span class="sig-name descname"><span class="pre">estimate_exchange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L453-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_exchange</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_struct</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">afm_e</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L453-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.estimate_exchange" title="Link to this definition"></a></dt>
 <dd><p>Estimate &lt;J&gt; for a structure based on low energy FM and AFM orderings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -722,7 +722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange">
-<span class="sig-name descname"><span class="pre">get_exchange</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L349-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_exchange</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L349-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_exchange" title="Link to this definition"></a></dt>
 <dd><p>Take Heisenberg Hamiltonian and corresponding energy for each row and
 solve for the exchange parameters.</p>
 <dl class="field-list simple">
@@ -737,7 +737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model">
-<span class="sig-name descname"><span class="pre">get_heisenberg_model</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L625-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_heisenberg_model</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L625-L665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_heisenberg_model" title="Link to this definition"></a></dt>
 <dd><p>Save results of mapping to a HeisenbergModel object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -751,7 +751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph">
-<span class="sig-name descname"><span class="pre">get_interaction_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L533-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interaction_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L533-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_interaction_graph" title="Link to this definition"></a></dt>
 <dd><p>Get a StructureGraph with edges and weights that correspond to exchange
 interactions and J_ij values, respectively.</p>
 <dl class="field-list simple">
@@ -769,7 +769,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings">
-<span class="sig-name descname"><span class="pre">get_low_energy_orderings</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L385-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_low_energy_orderings</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L385-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_low_energy_orderings" title="Link to this definition"></a></dt>
 <dd><p>Find lowest energy FM and AFM orderings to compute E_AFM - E_FM.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -786,7 +786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature">
-<span class="sig-name descname"><span class="pre">get_mft_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j_avg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L490-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mft_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">j_avg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L490-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergMapper.get_mft_temperature" title="Link to this definition"></a></dt>
 <dd><p>Crude mean field estimate of critical temperature based on &lt;J&gt; for
 one sublattice, or solving the coupled equations for a multi-sublattice
 material.</p>
@@ -807,7 +807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_interactions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dists</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_mat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">javg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">igraph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L803-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sgraphs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique_site_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_ids</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_interactions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dists</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_mat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ex_params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">javg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">igraph</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L803-L990"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store a Heisenberg model fit to low-energy magnetic orderings.
 Intended to be generated by HeisenbergMapper.get_heisenberg_model().</p>
@@ -837,13 +837,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L862-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L862-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Because some dicts have tuple keys, some sanitization is required for JSON compatibility.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L885-L944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L885-L944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergModel.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a HeisenbergModel from a dict.</p>
 </dd></dl>
 
@@ -851,7 +851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergScreener</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/heisenberg.py#L668-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HeisenbergScreener</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/heisenberg.py#L668-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Clean and screen magnetic orderings.</p>
 <p>Pre-processes magnetic orderings and energies for HeisenbergMapper.
@@ -867,7 +867,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures">
-<span class="sig-name descname"><span class="pre">screened_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">screened_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_structures" title="Link to this definition"></a></dt>
 <dd><p>Sorted structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -878,7 +878,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies">
-<span class="sig-name descname"><span class="pre">screened_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">screened_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/magnetism/heisenberg.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.heisenberg.HeisenbergScreener.screened_energies" title="Link to this definition"></a></dt>
 <dd><p>Sorted energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -895,7 +895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>JahnTeller distortion analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JahnTellerAnalyzer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L24-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JahnTellerAnalyzer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L24-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Will attempt to classify if structure <em>may</em> be Jahn-Teller active.
 Class currently uses datafile of hard-coded common Jahn-Teller
@@ -906,7 +906,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Init for JahnTellerAnalyzer.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis">
-<span class="sig-name descname"><span class="pre">get_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L214-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L214-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.</p>
 <p>Obtain an analysis of a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
@@ -934,7 +934,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure">
-<span class="sig-name descname"><span class="pre">get_analysis_and_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L81-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_analysis_and_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L81-L212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_analysis_and_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain an analysis of a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
 false negatives (false positives are preferred).</p>
@@ -961,7 +961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species">
-<span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_species" title="Link to this definition"></a></dt>
 <dd><p>Get magnitude of Jahn-Teller effect from provided species, spin state and motif.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -982,7 +982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_spin_config</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L386-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magnitude_of_effect_from_spin_config</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L386-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.get_magnitude_of_effect_from_spin_config" title="Link to this definition"></a></dt>
 <dd><p>Roughly, the magnitude of Jahn-Teller distortion will be:
 * in octahedral environments, strong if e_g orbitals
 unevenly occupied but weak if t_2g orbitals unevenly
@@ -1006,7 +1006,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active">
-<span class="sig-name descname"><span class="pre">is_jahn_teller_active</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L250-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_jahn_teller_active</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L250-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.is_jahn_teller_active" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.
 Check if a given structure and if it may be Jahn-Teller
 active or not. This is a heuristic, and may give false positives and
@@ -1033,7 +1033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu_so</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L453-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu_so</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">motif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L453-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.mu_so" title="Link to this definition"></a></dt>
 <dd><p>Calculate the spin-only magnetic moment for a given species. Only supports transition metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1058,7 +1058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure">
-<span class="sig-name descname"><span class="pre">tag_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/magnetism/jahnteller.py#L292-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tag_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculate_valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guesstimate_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">op_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/magnetism/jahnteller.py#L292-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.magnetism.jahnteller.JahnTellerAnalyzer.tag_structure" title="Link to this definition"></a></dt>
 <dd><p>Convenience method, uses get_analysis_and_structure method.
 Add a “possible_jt_active” site property on Structure.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html
index 6482797f847..e8591bbbf15 100644
--- a/docs/pymatgen.analysis.solar.html
+++ b/docs/pymatgen.analysis.solar.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.solar package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.solar package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -105,7 +105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.absorption_coefficient">
-<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L84-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L84-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
 <dd><p>Calculate the optical absorption coefficient from an input set of
 pymatgen vasprun dielectric constant data.</p>
 <dl class="field-list simple">
@@ -127,19 +127,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.get_dir_indir_gap">
-<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L40-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L40-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
 <dd><p>Get direct and indirect bandgaps for a vasprun.xml.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L117-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L117-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
 <dd><p>Helper function to calculate optical absorption coefficient.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.parse_dielectric_data">
-<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L68-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L68-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
 <dd><p>Convert a set of 2D vasprun formatted dielectric data to
 the eigenvalues of each corresponding 3x3 symmetric numpy matrices.</p>
 <dl class="field-list simple">
@@ -162,7 +162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.slme">
-<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L131-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L131-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
 <dd><p>Calculate the SLME.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -186,7 +186,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.to_matrix">
-<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/solar/slme.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of matrix components to a symmetric 3x3 matrix.
 Inputs should be in the order xx, yy, zz, xy, yz, xz.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.structure_prediction.html b/docs/pymatgen.analysis.structure_prediction.html
index 910463b5208..1ab5134270c 100644
--- a/docs/pymatgen.analysis.structure_prediction.html
+++ b/docs/pymatgen.analysis.structure_prediction.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.structure_prediction package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.structure_prediction package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -128,7 +128,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Predicting potential dopants.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii">
-<span class="sig-name descname"><span class="pre">get_dopants_from_shannon_radii</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L60-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dopants_from_shannon_radii</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonded_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L60-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_shannon_radii" title="Link to this definition"></a></dt>
 <dd><p>Get dopant suggestions based on Shannon radii differences.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -165,7 +165,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities">
-<span class="sig-name descname"><span class="pre">get_dopants_from_substitution_probabilities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L13-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dopants_from_substitution_probabilities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dopants</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">match_oxi_sign</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/dopant_predictor.py#L13-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.dopant_predictor.get_dopants_from_substitution_probabilities" title="Link to this definition"></a></dt>
 <dd><p>Get dopant suggestions based on substitution probabilities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -206,7 +206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for representing species substitution probabilities.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lambda_table</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L181-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lambda_table</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L181-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Predicts likely substitutions either to or from a given composition
 or species list using the SubstitutionProbability.</p>
@@ -221,7 +221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction">
-<span class="sig-name descname"><span class="pre">composition_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L249-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L249-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.composition_prediction" title="Link to this definition"></a></dt>
 <dd><p>Get charged balanced substitutions from a starting or ending
 composition.</p>
 <dl class="field-list simple">
@@ -245,7 +245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction">
-<span class="sig-name descname"><span class="pre">list_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L197-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_prediction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_this_composition</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L197-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionPredictor.list_prediction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -269,7 +269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionProbability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L33-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionProbability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitution_probability.py#L33-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability" title="pymatgen.analysis.structure_prediction.substitution_probability.SubstitutionProbability"><code class="xref py py-class docutils literal notranslate"><span class="pre">SubstitutionProbability</span></code></a></p>
 <p>This class finds substitution probabilities given lists of atoms
 to substitute. The inputs make more sense if you look through the
@@ -295,7 +295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for predicting new structures from existing ones.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Substitutor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L32-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Substitutor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L32-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This object uses a data mined ionic substitution approach to propose
 compounds likely to be stable. It relies on an algorithm presented in
@@ -316,18 +316,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L241-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L241-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol">
-<span class="sig-name descname"><span class="pre">charge_balanced_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-09</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/structure_prediction/substitutor.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_balanced_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-09</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/structure_prediction/substitutor.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.charge_balanced_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L252-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L252-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -340,21 +340,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species">
-<span class="sig-name descname"><span class="pre">get_allowed_species</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_allowed_species</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.get_allowed_species" title="Link to this definition"></a></dt>
 <dd><p>Get the species in the domain of the probability function
 any other specie will not work.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp">
-<span class="sig-name descname"><span class="pre">pred_from_comp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L224-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_comp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L224-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_comp" title="Link to this definition"></a></dt>
 <dd><p>Similar to pred_from_list except this method returns a list after
 checking that compositions are charge balanced.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list">
-<span class="sig-name descname"><span class="pre">pred_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L171-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L171-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_list" title="Link to this definition"></a></dt>
 <dd><p>There are an exceptionally large number of substitutions to
 look at (260^n), where n is the number of species in the
 list. We need a more efficient than brute force way of going
@@ -384,7 +384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures">
-<span class="sig-name descname"><span class="pre">pred_from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_existing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.alchemy.html#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/substitutor.py#L71-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pred_from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicates</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_existing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.alchemy.html#pymatgen.alchemy.materials.TransformedStructure" title="pymatgen.alchemy.materials.TransformedStructure"><span class="pre">TransformedStructure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/substitutor.py#L71-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.substitutor.Substitutor.pred_from_structures" title="Link to this definition"></a></dt>
 <dd><p>Performs a structure prediction targeting compounds containing all of
 the target_species, based on a list of structure (those structures
 can for instance come from a database like the ICSD). It will return
@@ -423,7 +423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Predict volumes of crystal structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L139-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scaling</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L139-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Data-mined lattice scaling (DLS) scheme that relies on data-mined bond
 lengths to predict the crystal volume of a given structure.</p>
@@ -449,7 +449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure">
-<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L234-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L234-L247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns back the structure scaled to predicted
 volume.</p>
 <dl class="field-list simple">
@@ -464,7 +464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict">
-<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L168-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">icsd_vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L168-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.DLSVolumePredictor.predict" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns the predicted volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -483,7 +483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_isostructural</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ionic-atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_bv</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L28-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RLSVolumePredictor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">check_isostructural</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ionic-atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_bv</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L28-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Reference lattice scaling (RLS) scheme that predicts the volume of a
 structure based on a known crystal structure.</p>
@@ -504,7 +504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure">
-<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L120-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_predicted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L120-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.get_predicted_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns back the structure scaled to predicted
 volume.</p>
 <dl class="field-list simple">
@@ -523,7 +523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict">
-<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L51-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/structure_prediction/volume_predictor.py#L51-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.structure_prediction.volume_predictor.RLSVolumePredictor.predict" title="Link to this definition"></a></dt>
 <dd><p>Given a structure, returns the predicted volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.analysis.topological.html b/docs/pymatgen.analysis.topological.html
index a77b56c4f11..6cbbaf34c43 100644
--- a/docs/pymatgen.analysis.topological.html
+++ b/docs/pymatgen.analysis.topological.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.topological package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.topological package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -100,7 +100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://www.nature.com/articles/s41524-020-0319-4">https://www.nature.com/articles/s41524-020-0319-4</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SOCSpillage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wf_noso</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wf_so</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/topological/spillage.py#L15-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SOCSpillage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">wf_noso</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wf_so</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/topological/spillage.py#L15-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Spin-orbit spillage criteria to predict whether a material is topologically non-trivial.
 The spillage criteria physically signifies number of band-inverted electrons.
@@ -116,19 +116,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.isclose">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isclose</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-07</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/topological/spillage.py#L33-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isclose</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-07</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/topological/spillage.py#L33-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.isclose" title="Link to this definition"></a></dt>
 <dd><p>Checking if the numbers are close enough.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.orth">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orth</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">A</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/topological/spillage.py#L38-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orth</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">A</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/topological/spillage.py#L38-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.orth" title="Link to this definition"></a></dt>
 <dd><p>Helper function to create orthonormal basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol">
-<span class="sig-name descname"><span class="pre">overlap_so_spinpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/topological/spillage.py#L49-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">overlap_so_spinpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/topological/spillage.py#L49-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.topological.spillage.SOCSpillage.overlap_so_spinpol" title="Link to this definition"></a></dt>
 <dd><p>Main function to calculate SOC spillage.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.xas.html b/docs/pymatgen.analysis.xas.html
index 16d63fcce0e..95dbdffa75b 100644
--- a/docs/pymatgen.analysis.xas.html
+++ b/docs/pymatgen.analysis.xas.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.analysis.xas package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.analysis.xas package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -104,7 +104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes to represent all xas and stitching methods.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XAS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'XANES'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/xas/spectrum.py#L27-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XAS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_element</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'XANES'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/xas/spectrum.py#L27-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>Basic XAS object.</p>
 <dl class="field-list simple">
@@ -124,7 +124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.x">
-<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.x" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">x</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.x" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -135,7 +135,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.y">
-<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">y</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.y" title="Link to this definition"></a></dt>
 <dd><p>The sequence of mu(E).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -146,7 +146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.absorbing_element">
-<span class="sig-name descname"><span class="pre">absorbing_element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorbing_element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_element" title="Link to this definition"></a></dt>
 <dd><p>The absorbing element of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -157,7 +157,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.edge">
-<span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.edge" title="Link to this definition"></a></dt>
 <dd><p>The edge of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -168,7 +168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.spectrum_type">
-<span class="sig-name descname"><span class="pre">spectrum_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.spectrum_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spectrum_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.spectrum_type" title="Link to this definition"></a></dt>
 <dd><p>The type of the spectrum (XANES or EXAFS).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -179,7 +179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.absorbing_index">
-<span class="sig-name descname"><span class="pre">absorbing_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">absorbing_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.absorbing_index" title="Link to this definition"></a></dt>
 <dd><p>The absorbing index of the spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -191,17 +191,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Initialize a spectrum object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Intensity'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/xas/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.XAS.stitch">
-<span class="sig-name descname"><span class="pre">stitch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'XAFS'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'L23'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XAFS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/xas/spectrum.py#L85-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.stitch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stitch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'XAFS'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'L23'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XAFS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/xas/spectrum.py#L85-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.XAS.stitch" title="Link to this definition"></a></dt>
 <dd><p>Stitch XAS objects to get the full XAFS spectrum or L23 edge XANES
 spectrum depending on the mode.</p>
 <ol class="arabic">
@@ -245,7 +245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.xas.spectrum.site_weighted_spectrum">
-<span class="sig-name descname"><span class="pre">site_weighted_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xas_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../analysis/xas/spectrum.py#L211-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.site_weighted_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">site_weighted_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xas_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_samples</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.xas.spectrum.XAS" title="pymatgen.analysis.xas.spectrum.XAS"><span class="pre">XAS</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/xas/spectrum.py#L211-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.xas.spectrum.site_weighted_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Obtain site-weighted XAS object based on site multiplicity for each
 absorbing index and its corresponding site-wise spectrum.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.apps.battery.html b/docs/pymatgen.apps.battery.html
index 2a41a8e486e..4ede38e9854 100644
--- a/docs/pymatgen.apps.battery.html
+++ b/docs/pymatgen.apps.battery.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps.battery package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.apps.battery package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -231,7 +231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analysis classes for batteries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BatteryAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_oxid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/analyzer.py#L24-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BatteryAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_oxid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/analyzer.py#L24-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A suite of methods for starting with an oxidized structure and determining its potential as a battery.</p>
 <p>Pass in a structure for analysis.</p>
@@ -248,7 +248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav">
-<span class="sig-name descname"><span class="pre">get_max_capgrav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/analyzer.py#L126-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_capgrav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/analyzer.py#L126-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capgrav" title="Link to this definition"></a></dt>
 <dd><p>Give max capacity in mAh/g for inserting and removing a charged ion
 Note that the weight is normalized to the most ion-packed state,
 thus removal of 1 Li from LiFePO4 gives the same capacity as insertion of 1 Li into FePO4.</p>
@@ -267,7 +267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol">
-<span class="sig-name descname"><span class="pre">get_max_capvol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/analyzer.py#L143-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_capvol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">insert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/analyzer.py#L143-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_max_capvol" title="Link to this definition"></a></dt>
 <dd><p>Give max capacity in mAh/cc for inserting and removing a charged ion into base structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -285,7 +285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid">
-<span class="sig-name descname"><span class="pre">get_removals_int_oxid</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/analyzer.py#L157-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_removals_int_oxid</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/analyzer.py#L157-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.get_removals_int_oxid" title="Link to this definition"></a></dt>
 <dd><p>Get a set of ion removal steps, e.g. set([1 2 4]) etc. in order to
 produce integer oxidation states of the redox metals.
 If multiple redox metals are present, all combinations of reduction/oxidation are tested.
@@ -303,7 +303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_insertion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_insertion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_insertion" title="Link to this definition"></a></dt>
 <dd><p>Maximum number of ion A that can be inserted while maintaining charge-balance.
 No consideration is given to whether there (geometrically speaking) are ion sites to actually accommodate the
 extra ions.</p>
@@ -316,7 +316,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_removal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_ion_removal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.BatteryAnalyzer.max_ion_removal" title="Link to this definition"></a></dt>
 <dd><p>Maximum number of ion A that can be removed while maintaining charge-balance.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -329,7 +329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.analyzer.is_redox_active_intercalation">
-<span class="sig-name descname"><span class="pre">is_redox_active_intercalation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/analyzer.py#L233-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.is_redox_active_intercalation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_redox_active_intercalation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/analyzer.py#L233-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.analyzer.is_redox_active_intercalation" title="Link to this definition"></a></dt>
 <dd><p>True if element is redox active and interesting for intercalation materials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -348,7 +348,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 these common definitions to allow sharing of common logic between them.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L85-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L85-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An Abstract Base Class representing an Electrode. It is essentially a
 sequence of VoltagePairs. Generally, subclasses only need to implement
@@ -381,7 +381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 already implemented) need to implement a VoltagePair and an Electrode.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs">
-<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.voltage_pairs" title="Link to this definition"></a></dt>
 <dd><p>Objects that represent each voltage step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -392,13 +392,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion">
-<span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion" title="Link to this definition"></a></dt>
 <dd><p>Representation of the working ion that only contains element type</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Representation of the working_ion that contains the energy</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -409,7 +409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework_formula" title="Link to this definition"></a></dt>
 <dd><p>The compositions of one formula unit of the host material</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -420,18 +420,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.framework">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.framework" title="Link to this definition"></a></dt>
 <dd><p>The composition object representing the framework.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage">
-<span class="sig-name descname"><span class="pre">get_average_voltage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L235-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_voltage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L235-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_average_voltage" title="Link to this definition"></a></dt>
 <dd><p>Average voltage for path satisfying between a min and max voltage.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -451,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav">
-<span class="sig-name descname"><span class="pre">get_capacity_grav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_capacity_grav</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L255-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_grav" title="Link to this definition"></a></dt>
 <dd><p>Get the gravimetric capacity of the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -475,7 +475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol">
-<span class="sig-name descname"><span class="pre">get_capacity_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L280-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_capacity_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L280-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_capacity_vol" title="Link to this definition"></a></dt>
 <dd><p>Get the volumetric capacity of the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -499,7 +499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density">
-<span class="sig-name descname"><span class="pre">get_energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L326-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L326-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_energy_density" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -522,7 +522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy">
-<span class="sig-name descname"><span class="pre">get_specific_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L305-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_specific_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_overall_normalization</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L305-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_specific_energy" title="Link to this definition"></a></dt>
 <dd><p>Get the specific energy of the battery in mAh/g.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -546,7 +546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 Must be implemented for each electrode object.</p>
@@ -564,7 +564,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L362-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L362-L396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -579,74 +579,74 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_delta_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_delta_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_delta_volume" title="Link to this definition"></a></dt>
 <dd><p>Maximum volume change along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage" title="Link to this definition"></a></dt>
 <dd><p>Highest voltage along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage_step</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_voltage_step</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.max_voltage_step" title="Link to this definition"></a></dt>
 <dd><p>Maximum absolute difference in adjacent voltage steps.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.min_voltage" title="Link to this definition"></a></dt>
 <dd><p>Lowest voltage along insertion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_mass</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_mass</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_mass" title="Link to this definition"></a></dt>
 <dd><p>The mass used for normalization. This is the mass of the discharged
 electrode of the last voltage pair.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalization_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.normalization_volume" title="Link to this definition"></a></dt>
 <dd><p>The mass used for normalization. This is the vol of the discharged
 electrode of the last voltage pair.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.num_steps" title="Link to this definition"></a></dt>
 <dd><p>The number of distinct voltage steps in from fully charge to discharge
 based on the stable intermediate states.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage_pairs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Working ion as pymatgen Element object.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_charge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the charged state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode.x_discharge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the discharged state.</p>
 </dd></dl>
 
@@ -654,12 +654,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/battery_abc.py#L31-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/battery_abc.py#L31-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An Abstract Base Class for a Voltage Pair.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage">
-<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.voltage" title="Link to this definition"></a></dt>
 <dd><p>Voltage of voltage pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -670,7 +670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh">
-<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mAh" title="Link to this definition"></a></dt>
 <dd><p>Energy in mAh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -681,7 +681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_charge" title="Link to this definition"></a></dt>
 <dd><p>Mass of charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -692,7 +692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
 <dd><p>Mass of discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -703,7 +703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_charge" title="Link to this definition"></a></dt>
 <dd><p>Vol of charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -714,7 +714,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
 <dd><p>Vol of discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -725,7 +725,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_charge" title="Link to this definition"></a></dt>
 <dd><p>Frac of working ion in charged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -736,7 +736,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
 <dd><p>Frac of working ion in discharged pair.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -747,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Working ion as an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -758,7 +758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework_formula" title="Link to this definition"></a></dt>
 <dd><p>The compositions of one formula unit of the host material</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -769,75 +769,75 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">framework</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.framework" title="Link to this definition"></a></dt>
 <dd><p>The composition object representing the framework.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">framework_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">mAh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">voltage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">working_ion</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.working_ion" title="Link to this definition"></a></dt>
 <dd><p>Working ion as pymatgen Element object.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_charge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the charged state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/battery_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair.x_discharge" title="Link to this definition"></a></dt>
 <dd><p>The number of working ions per formula unit of host in the discharged state.</p>
 </dd></dl>
 
@@ -849,7 +849,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains the classes to build a ConversionElectrode.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_comp_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L24-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_comp_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L24-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractElectrode</span></code></a></p>
 <p>A ConversionElectrode, since it is dataclass
 this object can be constructed for the attributes.
@@ -870,7 +870,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_in_chemsys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L108-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_in_chemsys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L108-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_entries" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a ConversionElectrode from a
 composition and all entries in a chemical system.</p>
 <dl class="field-list simple">
@@ -891,7 +891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L47-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_composition_and_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Li'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L47-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.from_composition_and_pd" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a ConversionElectrode from a
 composition and a phase diagram.</p>
 <dl class="field-list simple">
@@ -909,7 +909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L128-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L128-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 For example, an LiTiO2 electrode might contain three subelectrodes:
@@ -930,7 +930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L230-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L230-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.
 Populates the summary dict with the basic information from the parent method then populates more information.
 Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes.
@@ -948,18 +948,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_comp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp" title="Link to this definition"></a></dt>
 <dd><p>The pymatgen Composition representation of the initial composition.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula">
-<span class="sig-name descname"><span class="pre">initial_comp_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">initial_comp_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.initial_comp_formula" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode">
-<span class="sig-name descname"><span class="pre">is_super_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conversion_electrode</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_super_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">conversion_electrode</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionElectrode.is_super_electrode" title="Link to this definition"></a></dt>
 <dd><p>Check if a particular conversion electrode is a sub electrode of the
 current electrode. Starting from a more lithiated state may result in
 a subelectrode that is essentially on the same path. For example, a
@@ -972,13 +972,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rxn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L262-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConversionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rxn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entries_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L262-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractVoltagePair</span></code></a></p>
 <p>A VoltagePair representing a Conversion Reaction with a defined voltage.
 Typically not initialized directly but rather used by ConversionElectrode.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn">
-<span class="sig-name descname"><span class="pre">rxn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rxn</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.rxn" title="Link to this definition"></a></dt>
 <dd><p>BalancedReaction for the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -989,7 +989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage">
-<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">voltage</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.voltage" title="Link to this definition"></a></dt>
 <dd><p>Voltage for the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1000,7 +1000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh">
-<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mAh</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mAh" title="Link to this definition"></a></dt>
 <dd><p>Capacity of the step</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1011,7 +1011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge">
-<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_charge" title="Link to this definition"></a></dt>
 <dd><p>Volume of charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1022,7 +1022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge">
-<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.vol_discharge" title="Link to this definition"></a></dt>
 <dd><p>Volume of discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1033,7 +1033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge">
-<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_charge" title="Link to this definition"></a></dt>
 <dd><p>Mass of charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1044,7 +1044,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge">
-<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mass_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.mass_discharge" title="Link to this definition"></a></dt>
 <dd><p>Mass of discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1055,7 +1055,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge">
-<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_charge" title="Link to this definition"></a></dt>
 <dd><p>Fraction of working ion in the charged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1066,7 +1066,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge">
-<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frac_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.frac_discharge" title="Link to this definition"></a></dt>
 <dd><p>Fraction of working ion in the discharged state</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1077,7 +1077,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge">
-<span class="sig-name descname"><span class="pre">entries_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_charge" title="Link to this definition"></a></dt>
 <dd><p>Entries representing decompositions products
 in the charged state. Enumerates the decompositions products at the tieline,
 so the number of entries will be one fewer than the dimensions of the phase
@@ -1091,7 +1091,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge">
-<span class="sig-name descname"><span class="pre">entries_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_discharge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.entries_discharge" title="Link to this definition"></a></dt>
 <dd><p>Entries representing decompositions products
 in the discharged state. Enumerates the decompositions products at the tieline,
 so the number of entries will be one fewer than the dimensions of the phase
@@ -1105,7 +1105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry">
-<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">working_ion_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.working_ion_entry" title="Link to this definition"></a></dt>
 <dd><p>Entry of the working ion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1116,17 +1116,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">entries_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id15">
-<span class="sig-name descname"><span class="pre">entries_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entries_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_steps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">step1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalization_els</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/conversion_battery.py#L292-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_steps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">step1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalization_els</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/conversion_battery.py#L292-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.conversion_battery.ConversionVoltagePair.from_steps" title="Link to this definition"></a></dt>
 <dd><p>Create a ConversionVoltagePair from two steps in the element profile
 from a PD analysis.</p>
 <dl class="field-list simple">
@@ -1144,7 +1144,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id16">
-<span class="sig-name descname"><span class="pre">rxn</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rxn</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.reaction_calculator.BalancedReaction" title="pymatgen.analysis.reaction_calculator.BalancedReaction"><span class="pre">BalancedReaction</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/conversion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -1156,20 +1156,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 intercalation batteries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L29-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionElectrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage_pairs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><span class="pre">AbstractVoltagePair</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unstable_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L29-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractElectrode</span></code></a></p>
 <p>A set of topotactically related compounds, with different amounts of a
 single element, e.g. TiO2 and LiTiO2, that can be used to define an
 insertion battery electrode.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy">
-<span class="sig-name descname"><span class="pre">as_dict_legacy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L374-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict_legacy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L374-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.as_dict_legacy" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict_legacy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L360-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict_legacy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L360-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_dict_legacy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1182,7 +1182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L39-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L39-L118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.from_entries" title="Link to this definition"></a></dt>
 <dd><p>Create a new InsertionElectrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1206,19 +1206,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_charged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_charged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_charged_entry" title="Link to this definition"></a></dt>
 <dd><p>The most charged entry along the topotactic path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_discharged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fully_discharged_entry</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.fully_discharged_entry" title="Link to this definition"></a></dt>
 <dd><p>The most discharged entry along the topotactic path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries">
-<span class="sig-name descname"><span class="pre">get_all_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L148-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L148-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_all_entries" title="Link to this definition"></a></dt>
 <dd><p>Return all entries input for the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1234,7 +1234,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability">
-<span class="sig-name descname"><span class="pre">get_max_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L179-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_instability" title="Link to this definition"></a></dt>
 <dd><p>The maximum instability along a path for a specific voltage range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1252,7 +1252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2">
-<span class="sig-name descname"><span class="pre">get_max_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_max_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L217-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_max_muO2" title="Link to this definition"></a></dt>
 <dd><p>Maximum critical oxygen chemical potential along path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1271,7 +1271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability">
-<span class="sig-name descname"><span class="pre">get_min_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L198-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_min_instability</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L198-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_instability" title="Link to this definition"></a></dt>
 <dd><p>The minimum instability along a path for a specific voltage range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1289,7 +1289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2">
-<span class="sig-name descname"><span class="pre">get_min_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L237-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_min_muO2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L237-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_min_muO2" title="Link to this definition"></a></dt>
 <dd><p>Minimum critical oxygen chemical potential along path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1309,7 +1309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries">
-<span class="sig-name descname"><span class="pre">get_stable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_stable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_stable_entries" title="Link to this definition"></a></dt>
 <dd><p>Get the stable entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1325,7 +1325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes">
-<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_myself</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L258-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sub_electrodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adjacent_only</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_myself</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L258-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_sub_electrodes" title="Link to this definition"></a></dt>
 <dd><p>If this electrode contains multiple voltage steps, then it is possible
 to use only a subset of the voltage steps to define other electrodes.
 For example, an LiTiO2 electrode might contain three subelectrodes:
@@ -1350,7 +1350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict">
-<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L305-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summary_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">print_subelectrodes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L305-L348"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_summary_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate a summary dict.
 Populates the summary dict with the basic information from the parent method then populates more information.
 Since the parent method calls self.get_summary_dict(print_subelectrodes=True) for the subelectrodes.
@@ -1368,7 +1368,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries">
-<span class="sig-name descname"><span class="pre">get_unstable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L134-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unstable_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_to_discharge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L134-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.get_unstable_entries" title="Link to this definition"></a></dt>
 <dd><p>Get the unstable entries for the electrode.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1384,34 +1384,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries">
-<span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.stable_entries" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries">
-<span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unstable_entries</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionElectrode.unstable_entries" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L384-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertionVoltagePair</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voltage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mAh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">framework_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_discharge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L384-L509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractVoltagePair" title="pymatgen.apps.battery.battery_abc.AbstractVoltagePair"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractVoltagePair</span></code></a></p>
 <p>A voltage pair for an insertion battery, e.g. LiFePO4 -&gt; FePO4.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge">
-<span class="sig-name descname"><span class="pre">entry_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_charge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge">
-<span class="sig-name descname"><span class="pre">entry_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entry_discharge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/apps/battery/insertion_battery.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.entry_discharge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/insertion_battery.py#L391-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_ion_entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/insertion_battery.py#L391-L499"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.insertion_battery.InsertionVoltagePair.from_entries" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1432,7 +1432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides plotting capabilities for battery related applications.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoltageProfilePlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xaxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'capacity'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L23-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VoltageProfilePlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xaxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'capacity'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hide_negative</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L23-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A plotter to make voltage profile plots for batteries.</p>
 <dl class="field-list simple">
@@ -1449,7 +1449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode">
-<span class="sig-name descname"><span class="pre">add_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L40-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_electrode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L40-L51"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.add_electrode" title="Link to this definition"></a></dt>
 <dd><p>Add an electrode to the plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1465,7 +1465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L90-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L90-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1487,7 +1487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data">
-<span class="sig-name descname"><span class="pre">get_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L53-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.apps.battery.battery_abc.AbstractElectrode" title="pymatgen.apps.battery.battery_abc.AbstractElectrode"><span class="pre">AbstractElectrode</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L53-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plot_data" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1503,7 +1503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure">
-<span class="sig-name descname"><span class="pre">get_plotly_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">800</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L118-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotly_figure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">800</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">term_zero</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L118-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.get_plotly_figure" title="Link to this definition"></a></dt>
 <dd><p>Return plotly Figure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1520,7 +1520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.save">
-<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L201-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.save" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L201-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.save" title="Link to this definition"></a></dt>
 <dd><p>Save the plot to an image file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1535,7 +1535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.battery.plotter.VoltageProfilePlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/battery/plotter.py#L192-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/battery/plotter.py#L192-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.battery.plotter.VoltageProfilePlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the voltage profile plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.apps.borg.html b/docs/pymatgen.apps.borg.html
index 65dd67bbf43..279894cf233 100644
--- a/docs/pymatgen.apps.borg.html
+++ b/docs/pymatgen.apps.borg.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps.borg package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.apps.borg package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -129,7 +129,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module define the various drones used to assimilate data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDrone</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L27-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractDrone</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L27-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract drone class that defines the various methods that must be
 implemented by drones. Because of the quirky nature of Python”s
@@ -139,7 +139,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 from_dict API.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone.assimilate">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L36-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.assimilate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L36-L48"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a pymatgen object. Because of
 the quirky nature of Python’s multiprocessing, the object must support
 pymatgen’s as_dict() for parallel processing.</p>
@@ -155,7 +155,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L50-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L50-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.AbstractDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if path contains valid data for assimilation, and then returns
 the valid paths. The paths returned can be a list of directory or file
 paths, depending on what kind of data you are assimilating. For
@@ -178,7 +178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_extensions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('.log',)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L300-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_extensions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('.log',)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L300-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.AbstractDrone" title="pymatgen.apps.borg.hive.AbstractDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDrone</span></code></a></p>
 <p>GaussianToEntryDrone assimilates directories containing Gaussian output to
 ComputedEntry/ComputedStructureEntry objects. By default, it is assumed
@@ -210,13 +210,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L394-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L394-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L347-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L347-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -230,7 +230,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L407-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L407-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -243,7 +243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths">
-<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L378-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L378-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.GaussianToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if path contains files with define extensions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -260,7 +260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleVaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L192-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SimpleVaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L192-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="pymatgen.apps.borg.hive.VaspToComputedEntryDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspToComputedEntryDrone</span></code></a></p>
 <p>A simpler VaspToComputedEntryDrone. Instead of parsing vasprun.xml, it
 parses only the INCAR, POTCAR, OSZICAR and KPOINTS files, which are much
@@ -274,13 +274,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L280-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L280-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L208-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L208-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -294,7 +294,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L288-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L288-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.SimpleVaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -309,7 +309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L70-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspToComputedEntryDrone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L70-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.apps.borg.hive.AbstractDrone" title="pymatgen.apps.borg.hive.AbstractDrone"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractDrone</span></code></a></p>
 <p>VaspToEntryDrone assimilates directories containing VASP output to
 ComputedEntry/ComputedStructureEntry objects.</p>
@@ -338,13 +338,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L168-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L168-L178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate">
-<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L108-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L108-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate data in a directory path into a ComputedEntry object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -358,7 +358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L180-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L180-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict Representation.</p>
@@ -371,7 +371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths">
-<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/hive.py#L141-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/hive.py#L141-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.hive.VaspToComputedEntryDrone.get_valid_paths" title="Link to this definition"></a></dt>
 <dd><p>Check if paths contains vasprun.xml or (POSCAR+OSZICAR).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -393,7 +393,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 data using Python’s multiprocessing.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BorgQueen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">drone</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rootpath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_of_drones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L23-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BorgQueen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">drone</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rootpath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_of_drones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L23-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>The Borg Queen controls the drones to assimilate data in an entire
 directory tree. Uses multiprocessing to speed up things considerably. It
@@ -418,25 +418,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.get_data">
-<span class="sig-name descname"><span class="pre">get_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.get_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.get_data" title="Link to this definition"></a></dt>
 <dd><p>Get an list of assimilated objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.load_data">
-<span class="sig-name descname"><span class="pre">load_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L104-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.load_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">load_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L104-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.load_data" title="Link to this definition"></a></dt>
 <dd><p>Load assimilated data from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate">
-<span class="sig-name descname"><span class="pre">parallel_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootpath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parallel_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootpath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L55-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.parallel_assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate the entire subdirectory structure in rootpath.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.save_data">
-<span class="sig-name descname"><span class="pre">save_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L93-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.save_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L93-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.save_data" title="Link to this definition"></a></dt>
 <dd><p>Save the assimilated data to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -449,7 +449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.BorgQueen.serial_assimilate">
-<span class="sig-name descname"><span class="pre">serial_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.serial_assimilate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">serial_assimilate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">root</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.BorgQueen.serial_assimilate" title="Link to this definition"></a></dt>
 <dd><p>Assimilate the entire subdirectory structure in rootpath serially.</p>
 </dd></dl>
 
@@ -457,7 +457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.apps.borg.queen.order_assimilation">
-<span class="sig-name descname"><span class="pre">order_assimilation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../apps/borg/queen.py#L110-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.order_assimilation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_assimilation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../apps/borg/queen.py#L110-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.apps.borg.queen.order_assimilation" title="Link to this definition"></a></dt>
 <dd><p>Internal helper method for BorgQueen to process assimilation.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.apps.html b/docs/pymatgen.apps.html
index 0cebdee29d2..b154bd3e8b3 100644
--- a/docs/pymatgen.apps.html
+++ b/docs/pymatgen.apps.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.apps package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.apps package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html
index 4b1744fe395..5e65bb9223f 100644
--- a/docs/pymatgen.cli.html
+++ b/docs/pymatgen.cli.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.cli package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.cli package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -145,7 +145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Script for plotting cross sections generated by FEFF found in xmu.dat files.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.feff_plot_cross_section.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/feff_plot_cross_section.py#L23-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_cross_section.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/feff_plot_cross_section.py#L23-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_cross_section.main" title="Link to this definition"></a></dt>
 <dd><p>Main function.</p>
 </dd></dl>
 
@@ -156,7 +156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 either by site, element, or orbital.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.feff_plot_dos.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/feff_plot_dos.py#L23-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_dos.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/feff_plot_dos.py#L23-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.feff_plot_dos.main" title="Link to this definition"></a></dt>
 <dd><p>Main function.</p>
 </dd></dl>
 
@@ -166,7 +166,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Command line script to get the chemical environment of a structure.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.get_environment.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/get_environment.py#L14-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.get_environment.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/get_environment.py#L14-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.get_environment.main" title="Link to this definition"></a></dt>
 <dd><p>Main function for get_environment CLI.</p>
 </dd></dl>
 
@@ -176,7 +176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A master convenience script with many tools for vasp and structure analysis.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.diff_incar">
-<span class="sig-name descname"><span class="pre">diff_incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg.py#L38-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.diff_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff_incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg.py#L38-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.diff_incar" title="Link to this definition"></a></dt>
 <dd><p>Handle diff commands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -187,13 +187,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.main">
-<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg.py#L78-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.main" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">main</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg.py#L78-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.main" title="Link to this definition"></a></dt>
 <dd><p>Handle main.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg.parse_view">
-<span class="sig-name descname"><span class="pre">parse_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg.py#L22-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.parse_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg.py#L22-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg.parse_view" title="Link to this definition"></a></dt>
 <dd><p>Handle view commands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -208,7 +208,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg analyze</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.analyze">
-<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_analyze.py#L137-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.analyze" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_analyze.py#L137-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.analyze" title="Link to this definition"></a></dt>
 <dd><p>Master function controlling which analysis to call.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -219,7 +219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_energies">
-<span class="sig-name descname"><span class="pre">get_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootdir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reanalyze</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_analyze.py#L26-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rootdir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reanalyze</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_analyze.py#L26-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_energies" title="Link to this definition"></a></dt>
 <dd><p>Get energies of all vaspruns in directory (nested).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -238,12 +238,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_magnetizations">
-<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_analyze.py#L94-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_analyze.py#L94-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
 <dd><p>Get magnetization info from OUTCARs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>dir</strong> (<em>str</em>) – Directory name</p></li>
+<li><p><strong>dirc</strong> (<em>str</em>) – Directory name</p></li>
 <li><p><strong>ion_list</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – List of ions to obtain magnetization information for.</p></li>
 </ul>
 </dd>
@@ -262,13 +262,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg config</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.add_config_var">
-<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L256-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L254-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
 <dd><p>Add/update keys in .pmgrc.yaml config file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_bader">
-<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L197-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L195-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
 <dd><p>Build bader package.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -279,7 +279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_enum">
-<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L170-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L168-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
 <dd><p>Build enum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -290,25 +290,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.configure_pmg">
-<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L282-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L280-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
 <dd><p>Handle configure command.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.install_software">
-<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L225-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
 <dd><p>Install all optional external software.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_cp2k_data">
-<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L27-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L27-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
 <dd><p>Setup CP2K basis and potential data directory.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_potcars">
-<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_config.py#L107-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L105-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
 <dd><p>Setup POTCAR directories.</p>
 </dd></dl>
 
@@ -318,7 +318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg plot</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_chgint_plot">
-<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chgint_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_plot.py#L49-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_chgint_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot integrated charge.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -338,7 +338,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_dos_plot">
-<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_plot.py#L17-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_dos_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -349,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.get_xrd_plot">
-<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_xrd_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_plot.py#L80-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.get_xrd_plot" title="Link to this definition"></a></dt>
 <dd><p>Plot XRD.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -360,7 +360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_plot.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_plot.py#L91-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_plot.py#L91-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_plot.plot" title="Link to this definition"></a></dt>
 <dd><p>Master control method calling other plot methods based on args.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -375,7 +375,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg potcar</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.gen_potcar">
-<span class="sig-name descname"><span class="pre">gen_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_potcar.py#L26-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.gen_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_potcar.py#L26-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.gen_potcar" title="Link to this definition"></a></dt>
 <dd><p>Generate POTCAR from POTCAR.spec in directories.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -389,7 +389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.generate_potcar">
-<span class="sig-name descname"><span class="pre">generate_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_potcar.py#L42-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.generate_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_potcar.py#L42-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.generate_potcar" title="Link to this definition"></a></dt>
 <dd><p>Generate POTCAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -400,7 +400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_potcar.proc_dir">
-<span class="sig-name descname"><span class="pre">proc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">proc_file_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_potcar.py#L12-L23"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.proc_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">proc_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">proc_file_function</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_potcar.py#L12-L23"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_potcar.proc_dir" title="Link to this definition"></a></dt>
 <dd><p>Process a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -418,7 +418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg structure</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_localenv">
-<span class="sig-name descname"><span class="pre">analyze_localenv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_structure.py#L49-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_localenv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_localenv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_structure.py#L49-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_localenv" title="Link to this definition"></a></dt>
 <dd><p>Analyze local env of structures in files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_structures">
-<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_structure.py#L100-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_structure.py#L100-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_structures" title="Link to this definition"></a></dt>
 <dd><p>Master function to handle which operation to perform.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -440,7 +440,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.analyze_symmetry">
-<span class="sig-name descname"><span class="pre">analyze_symmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_structure.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_symmetry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">analyze_symmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_structure.py#L33-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.analyze_symmetry" title="Link to this definition"></a></dt>
 <dd><p>Analyze symmetry of structures in files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -451,7 +451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.compare_structures">
-<span class="sig-name descname"><span class="pre">compare_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_structure.py#L77-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.compare_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_structure.py#L77-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.compare_structures" title="Link to this definition"></a></dt>
 <dd><p>Compare structures in files for similarity using structure matcher.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_structure.convert_fmt">
-<span class="sig-name descname"><span class="pre">convert_fmt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../cli/pmg_structure.py#L21-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.convert_fmt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_fmt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_structure.py#L21-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_structure.convert_fmt" title="Link to this definition"></a></dt>
 <dd><p>Convert files from one format to another.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html
index 58209a8b42d..2a6a111deb7 100644
--- a/docs/pymatgen.command_line.html
+++ b/docs/pymatgen.command_line.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.command_line package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.command_line package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -219,12 +219,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Bader decomposition of charge density”, Comput. Mater. Sci. 36, 254-360 (2006).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L51-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L50-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Perform Bader charge analysis for Cube files or VASP outputs.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.data" title="Link to this definition"></a></dt>
 <dd><p>Atomic data parsed from bader analysis.
 Each dictionary in the list has the keys:
 “atomic_vol”, “min_dist”, “charge”, “x”, “y”, “z”.</p>
@@ -237,7 +237,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume">
-<span class="sig-name descname"><span class="pre">vacuum_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_volume" title="Link to this definition"></a></dt>
 <dd><p>Vacuum volume of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -248,7 +248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge">
-<span class="sig-name descname"><span class="pre">vacuum_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vacuum_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.vacuum_charge" title="Link to this definition"></a></dt>
 <dd><p>Vacuum charge of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -259,7 +259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons">
-<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelectrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons of the Bader analysis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -270,7 +270,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.chgcar">
-<span class="sig-name descname"><span class="pre">chgcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chgcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.chgcar" title="Link to this definition"></a></dt>
 <dd><p>Chgcar object associated with input CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -281,7 +281,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities">
-<span class="sig-name descname"><span class="pre">atomic_densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.atomic_densities" title="Link to this definition"></a></dt>
 <dd><p>List of charge densities for each
 atom centered on the atom. Each dictionary has the keys:
 “data”, “shift”, “dim”, where “data” is the charge density array,
@@ -311,7 +311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.from_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L446-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L438-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor that takes in the path name of VASP run
 to perform Bader analysis.</p>
 <dl class="field-list simple">
@@ -329,7 +329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge">
-<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L308-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L300-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the charge on a particular atom. This is the “raw”
 charge generated by the Bader program, not a partial atomic charge. If the cube file
 is a spin-density file, then this will return the spin density per atom with
@@ -349,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L360-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L352-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a charge decorated structure.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
 with electron densities</p>
@@ -357,7 +357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer">
-<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L322-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
 <dd><p>Get the charge transferred for a particular atom. A positive value means
 that the site has gained electron density (i.e. exhibits anionic character)
 whereas a negative value means the site has lost electron density (i.e. exhibits
@@ -381,7 +381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L389-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L381-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a property-decorated structure from the Bader analysis.</p>
 <p>This is distinct from getting charge decorated structure, which assumes
 the “standard” Bader analysis of electron densities followed by converting
@@ -412,7 +412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L371-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L363-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get an oxidation state decorated structure based on bader analysis results.
 Each site is assigned a charge based on the computed partial atomic charge from bader.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
@@ -432,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge">
-<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L343-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L335-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the partial charge on a particular atom. This is
 simply the negative value of the charge transferred. A positive value indicates
 that the atom has cationic character, whereas a negative value indicates the
@@ -454,7 +454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/bader_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.summary" title="Link to this definition"></a></dt>
 <dd><p>Dict summary of key analysis, e.g. atomic volume, charge, etc.</p>
 </dd></dl>
 
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_objects">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L559-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L551-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis from a set
 of pymatgen Chgcar and Potcar objects.</p>
 <p>This method will:</p>
@@ -487,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_path">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/bader_caller.py#L501-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L493-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis on a folder containing
 typical VASP output files.</p>
 <p>This method will:</p>
@@ -548,7 +548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (2010) 2455-2468.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargemolAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomic_densities_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_chargemol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L76-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargemolAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomic_densities_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_chargemol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L76-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Chargemol analysis for DDEC3, DDEC6, and/or CM5 population analyses,
 including the calculation of partial atomic charges, atomic spin moments,
@@ -570,7 +570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index_from</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_to</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L325-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index_from</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_to</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L325-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the bond order between two atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -590,7 +590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge">
-<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L277-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L277-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the charge on a particular atom using the same
 sign convention as the BaderAnalysis. Note that this is <em>not</em> the partial
 atomic charge. This value is nelect (e.g. ZVAL from the POTCAR) + the
@@ -619,7 +619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer">
-<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L255-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L255-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
 <dd><p>Get the charge transferred for a particular atom. A positive value means
 that the site has gained electron density (i.e. exhibits anionic character)
 whereas a negative value means the site has lost electron density (i.e. exhibits
@@ -643,7 +643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge">
-<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L309-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ddec'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm5'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ddec'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L309-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the partial atomic charge on a particular atom.
 This is the value printed in the Chargemol analysis.</p>
 <dl class="field-list simple">
@@ -658,7 +658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_property_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/chargemol_caller.py#L473-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_property_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/chargemol_caller.py#L473-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.get_property_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Takes CHGCAR’s structure object and updates it with properties
 from the Chargemol analysis.</p>
 <dl class="field-list simple">
@@ -670,7 +670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/chargemol_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/chargemol_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.chargemol_caller.ChargemolAnalysis.summary" title="Link to this definition"></a></dt>
 <dd><p>A dictionary summary of the Chargemol analysis
 {</p>
 <blockquote>
@@ -734,7 +734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://doi.org/10.1016/j.cpc.2008.07.018">https://doi.org/10.1016/j.cpc.2008.07.018</a>)</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stderr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpreport</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L416-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Analysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stderr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpreport</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L416-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Process the standard output from critic2 into pymatgen-compatible objects.</p>
 <p>This class is used to store results from the Critic2Caller.</p>
@@ -782,7 +782,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site">
-<span class="sig-name descname"><span class="pre">get_critical_point_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L612-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_critical_point_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L612-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_critical_point_for_site" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>n</strong> (<em>int</em>) – Site index.</p>
@@ -795,7 +795,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site">
-<span class="sig-name descname"><span class="pre">get_volume_and_charge_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L622-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volume_and_charge_for_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L622-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.get_volume_and_charge_for_site" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>idx</strong> – Site index.</p>
@@ -811,7 +811,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph">
-<span class="sig-name descname"><span class="pre">structure_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_critical_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('bond',</span> <span class="pre">'ring',</span> <span class="pre">'cage')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L497-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">include_critical_points</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('bond',</span> <span class="pre">'ring',</span> <span class="pre">'cage')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L497-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Analysis.structure_graph" title="Link to this definition"></a></dt>
 <dd><p>A StructureGraph object describing bonding information in the crystal.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -828,7 +828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Caller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_script</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L81-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2Caller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_script</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L81-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Call critic2 and store standard output for further processing.</p>
 <p>Run Critic2 on a given input script.</p>
@@ -839,7 +839,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_json</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L124-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgcar_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_json</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L124-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_chgcar" title="Link to this definition"></a></dt>
 <dd><p>Run Critic2 in automatic mode on a supplied structure, charge
 density (chgcar) and reference charge density (chgcar_ref).</p>
 <p>The reason for a separate reference field is that in
@@ -901,7 +901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.Critic2Caller.from_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L255-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zpsp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L255-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.Critic2Caller.from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run critic2 analysis on a folder with typical VASP output files.</p>
 <p>This method will:</p>
 <p>1. Look for files CHGCAR, AECAR0, AECAR2, POTCAR or their gzipped
@@ -926,7 +926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_group</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_gradient</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_hessian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L348-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_group</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_gradient</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">field_hessian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L348-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Access information about a critical point and the field values at that point.</p>
 <p>Characterize a critical point from a topological
@@ -950,7 +950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ellipticity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ellipticity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.ellipticity" title="Link to this definition"></a></dt>
 <dd><p>Most meaningful for bond critical points, can be physically interpreted as e.g.
 degree of pi-bonding in organic molecules. Consult literature for more info.</p>
 <dl class="field-list simple">
@@ -965,13 +965,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.laplacian">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">laplacian</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.laplacian" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">laplacian</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.laplacian" title="Link to this definition"></a></dt>
 <dd><p>The Laplacian of the field at the critical point.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPoint.type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="pymatgen.command_line.critic2_caller.CriticalPointType"><span class="pre">CriticalPointType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="pymatgen.command_line.critic2_caller.CriticalPointType"><span class="pre">CriticalPointType</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPoint.type" title="Link to this definition"></a></dt>
 <dd><p>Instance of CriticalPointType.</p>
 </dd></dl>
 
@@ -979,39 +979,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPointType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L315-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CriticalPointType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L315-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for the different varieties of critical point.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.bond">
-<span class="sig-name descname"><span class="pre">bond</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bond'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bond</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bond'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.bond" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.cage">
-<span class="sig-name descname"><span class="pre">cage</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cage'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.cage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cage</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cage'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.cage" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.nnattr">
-<span class="sig-name descname"><span class="pre">nnattr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nnattr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nnattr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nnattr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nnattr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nnattr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.nucleus">
-<span class="sig-name descname"><span class="pre">nucleus</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nucleus'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nucleus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nucleus</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'nucleus'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.nucleus" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.CriticalPointType.ring">
-<span class="sig-name descname"><span class="pre">ring</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ring'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.ring" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ring</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'ring'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/critic2_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.CriticalPointType.ring" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.critic2_caller.get_filepath">
-<span class="sig-name descname"><span class="pre">get_filepath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/critic2_caller.py#L326-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.get_filepath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_filepath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/critic2_caller.py#L326-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.critic2_caller.get_filepath" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1046,18 +1046,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Sci. 136 144-149 (May 2017)</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.EnumError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/enumlib_caller.py#L397-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/enumlib_caller.py#L397-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Error subclass for enumeration errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.EnumlibAdaptor">
-<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L56-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L56-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
 <dd><p>An adaptor for enumlib.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/enumlib_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/enumlib_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.structures" title="Link to this definition"></a></dt>
 <dd><p>all enumerated structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1076,7 +1076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 WARNING: you need to have GULP installed on your system.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.BuckinghamPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BuckinghamPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bush_lewis_flag</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L787-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.BuckinghamPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BuckinghamPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bush_lewis_flag</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L787-L863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.BuckinghamPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate the Buckingham Potential Table from the bush.lib and lewis.lib.</p>
 <p>Ref:
@@ -1093,7 +1093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpCaller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L632-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L632-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Run gulp from command line.</p>
 <p>Initialize with the executable if not in the standard path.</p>
@@ -1104,7 +1104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpCaller.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L659-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gin</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L659-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpCaller.run" title="Link to this definition"></a></dt>
 <dd><p>Run GULP using the gin as input.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1123,7 +1123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpConvergenceError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpConvergenceError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L770-L784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpConvergenceError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpConvergenceError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L770-L784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpConvergenceError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for GULP.
 Raised when proper convergence is not reached in Mott-Littleton
@@ -1137,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L754-L767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L754-L767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for GULP.
 Raised when the GULP gives an error.</p>
@@ -1150,12 +1150,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L235-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GulpIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L235-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>To generate GULP input and process output.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.buckingham_input">
-<span class="sig-name descname"><span class="pre">buckingham_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">library</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L371-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">buckingham_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">library</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L371-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_input" title="Link to this definition"></a></dt>
 <dd><p>Get a GULP input for an oxide structure and buckingham potential
 from library.</p>
 <dl class="field-list simple">
@@ -1173,7 +1173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">buckingham_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L390-L457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">buckingham_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L390-L457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.buckingham_potential" title="Link to this definition"></a></dt>
 <dd><p>Generate species, buckingham, and spring options for an oxide structure
 using the parameters in default libraries.</p>
 <dl class="simple">
@@ -1198,7 +1198,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.get_energy">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L516-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L516-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_energy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>gout</strong> (<em>str</em>) – GULP output string.</p>
@@ -1211,7 +1211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_relaxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L535-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_relaxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L535-L629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.get_relaxed_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>gout</strong> (<em>str</em>) – GULP output string.</p>
@@ -1227,7 +1227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.keyword_line">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">keyword_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.keyword_line" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">keyword_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L238-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.keyword_line" title="Link to this definition"></a></dt>
 <dd><p>Check if the input args are proper gulp keywords and
 generates the 1st line of gulp input. Full keywords are expected.</p>
 <dl class="field-list simple">
@@ -1239,7 +1239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.library_line">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">library_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L337-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.library_line" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">library_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L337-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.library_line" title="Link to this definition"></a></dt>
 <dd><p>Specify GULP library file to read species and potential parameters.
 If using library don’t specify species and potential
 in the input file and vice versa. Make sure the elements of
@@ -1256,7 +1256,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie_potential_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L314-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie_potential_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L314-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.specie_potential_lines" title="Link to this definition"></a></dt>
 <dd><p>Generate GULP input species and potential string for pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1286,7 +1286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.structure_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anion_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L252-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.structure_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anion_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_shell_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_flg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L252-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.structure_lines" title="Link to this definition"></a></dt>
 <dd><p>Generate GULP input string corresponding to pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1319,7 +1319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.tersoff_input">
-<span class="sig-name descname"><span class="pre">tersoff_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">keywords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L459-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tersoff_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">periodic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">keywords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L459-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_input" title="Link to this definition"></a></dt>
 <dd><p>Get a GULP input with Tersoff potential for an oxide structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1337,7 +1337,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tersoff_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L483-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tersoff_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L483-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.GulpIO.tersoff_potential" title="Link to this definition"></a></dt>
 <dd><p>Generate the species, Tersoff potential lines for an oxide structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1350,7 +1350,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.TersoffPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TersoffPotential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L866-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.TersoffPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TersoffPotential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L866-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.TersoffPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate Tersoff Potential Table from “OxideTersoffPotentialentials” file.</p>
 <p>Init TersoffPotential.</p>
@@ -1358,7 +1358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_buckingham">
-<span class="sig-name descname"><span class="pre">get_energy_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp',</span> <span class="pre">'qok')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L718-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_buckingham" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp',</span> <span class="pre">'qok')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L718-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_buckingham" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy of a structure using Buckingham potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1375,7 +1375,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham">
-<span class="sig-name descname"><span class="pre">get_energy_relax_structure_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L735-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_relax_structure_buckingham</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('optimise',</span> <span class="pre">'conp')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L735-L751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_relax_structure_buckingham" title="Link to this definition"></a></dt>
 <dd><p>Relax a structure and compute the energy using Buckingham potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1392,7 +1392,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.gulp_caller.get_energy_tersoff">
-<span class="sig-name descname"><span class="pre">get_energy_tersoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/gulp_caller.py#L704-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_tersoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy_tersoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gulp_cmd</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gulp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/gulp_caller.py#L704-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.gulp_caller.get_energy_tersoff" title="Link to this definition"></a></dt>
 <dd><p>Compute the energy of a structure using Tersoff potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1411,37 +1411,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/">https://www.brown.edu/Departments/Engineering/Labs/avdw/atat/</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Sqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bestsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">objective_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/mcsqs_caller.py#L23-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Sqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bestsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">objective_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allsqs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/mcsqs_caller.py#L23-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Return type for run_mcsqs.</p>
 <p>Create new instance of Sqs(bestsqs, objective_function, allsqs, clusters, directory)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.allsqs">
-<span class="sig-name descname"><span class="pre">allsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.allsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.allsqs" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.bestsqs">
-<span class="sig-name descname"><span class="pre">bestsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.bestsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bestsqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.bestsqs" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.clusters">
-<span class="sig-name descname"><span class="pre">clusters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.clusters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clusters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.clusters" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.directory">
-<span class="sig-name descname"><span class="pre">directory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.directory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">directory</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.directory" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.Sqs.objective_function">
-<span class="sig-name descname"><span class="pre">objective_function</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.objective_function" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">objective_function</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/mcsqs_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.Sqs.objective_function" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1449,7 +1449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.run_mcsqs">
-<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L33-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L33-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
 <dd><p>Helper function for calling mcsqs with different arguments
 :param structure: Disordered pymatgen Structure object
 :type structure: Structure
@@ -1511,7 +1511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and R. W. Chantrell. J. Phys.: Condens. Matter 26, 103202 (2014)</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_box_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equil_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_inputs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/vampire_caller.py#L37-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireCaller</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordered_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_box_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">equil_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mc_timesteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">save_inputs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_input_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/vampire_caller.py#L37-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Run Vampire on a material with magnetic ordering and exchange parameter information to compute the critical
 temperature with classical Monte Carlo.</p>
@@ -1538,7 +1538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.sgraph">
-<span class="sig-name descname"><span class="pre">sgraph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.sgraph" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sgraph</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.sgraph" title="Link to this definition"></a></dt>
 <dd><p>Ground state graph.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1549,7 +1549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids">
-<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unique_site_ids</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.unique_site_ids" title="Link to this definition"></a></dt>
 <dd><p>Maps each site to its unique identifier</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1560,7 +1560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions">
-<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nn_interactions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.nn_interactions" title="Link to this definition"></a></dt>
 <dd><p>{i: j} pairs of NN interactions
 between unique sites.</p>
 <dl class="field-list simple">
@@ -1572,7 +1572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.ex_params">
-<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.ex_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ex_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.ex_params" title="Link to this definition"></a></dt>
 <dd><p>Exchange parameter values (meV/atom)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1583,7 +1583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mft_t">
-<span class="sig-name descname"><span class="pre">mft_t</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mft_t" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mft_t</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mft_t" title="Link to this definition"></a></dt>
 <dd><p>Mean field theory estimate of critical T</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1594,7 +1594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mat_name">
-<span class="sig-name descname"><span class="pre">mat_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mat_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_name" title="Link to this definition"></a></dt>
 <dd><p>Formula unit label for input files</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1605,7 +1605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict">
-<span class="sig-name descname"><span class="pre">mat_id_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mat_id_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/command_line/vampire_caller.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.mat_id_dict" title="Link to this definition"></a></dt>
 <dd><p>Maps sites to material id # for vampire
 indexing.</p>
 <dl class="field-list simple">
@@ -1617,7 +1617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_stdout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vamp_stdout</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_mats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/vampire_caller.py#L369-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_stdout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vamp_stdout</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_mats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/vampire_caller.py#L369-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireCaller.parse_stdout" title="Link to this definition"></a></dt>
 <dd><p>Parse stdout from Vampire.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1640,7 +1640,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.vampire_caller.VampireOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parsed_out</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">critical_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../command_line/vampire_caller.py#L395-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VampireOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parsed_out</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmats</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">critical_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/vampire_caller.py#L395-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.vampire_caller.VampireOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class processes results from a Vampire Monte Carlo simulation
 and returns the critical temperature.</p>
diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html
index c19c8aa0820..2dd0af47d30 100644
--- a/docs/pymatgen.core.html
+++ b/docs/pymatgen.core.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.core package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.core package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -1080,6 +1080,7 @@
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -1457,7 +1458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Molecule analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L36-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CovalentBond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L36-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A covalent bond between two sites.</p>
 <p>Initialize a covalent bond between two sites.</p>
@@ -1471,7 +1472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L57-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L57-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>The bond order according the distance between the two sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1498,7 +1499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.is_bonded">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bonded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L83-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.is_bonded" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_bonded</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">site2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L83-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.is_bonded" title="Link to this definition"></a></dt>
 <dd><p>Check if two sites are bonded, up to a certain limit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1526,7 +1527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.CovalentBond.length">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">length</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">length</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.CovalentBond.length" title="Link to this definition"></a></dt>
 <dd><p>Length of the bond.</p>
 </dd></dl>
 
@@ -1534,7 +1535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_length">
-<span class="sig-name descname"><span class="pre">get_bond_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L197-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_length" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L197-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_length" title="Link to this definition"></a></dt>
 <dd><p>Get the bond length between two species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1562,7 +1563,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.get_bond_order">
-<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L151-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bond_order</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L151-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.get_bond_order" title="Link to this definition"></a></dt>
 <dd><p>Calculate the bond order given the distance of 2 species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1591,7 +1592,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.bonds.obtain_all_bond_lengths">
-<span class="sig-name descname"><span class="pre">obtain_all_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/bonds.py#L122-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.obtain_all_bond_lengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obtain_all_bond_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_bl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/bonds.py#L122-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.bonds.obtain_all_bond_lengths" title="Link to this definition"></a></dt>
 <dd><p>Obtain bond lengths for all bond orders from bond length database.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1616,7 +1617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and a ChemicalPotential class to represent potentials.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L1270-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1272-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent set of chemical potentials. Can be: multiplied/divided by a Number
 multiplied by a Composition (returns an energy) added/subtracted with other ChemicalPotentials.</p>
@@ -1630,7 +1631,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L1315-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1317-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
 <dd><p>Calculate the energy of a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1646,7 +1647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L37-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L37-L1218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>Represents a Composition, which is essentially a {element:amount} mapping
 type. Composition is written to be immutable and hashable,
@@ -1711,7 +1712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L843-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L844-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Assign oxidation states based on guessed oxidation states.</p>
 <p>See <cite>oxi_state_guesses</cite> for an explanation of how oxidation states are
 guessed. This operation uses the set of oxidation states for each site
@@ -1724,11 +1725,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 element’s common oxidation states, e.g. {“V”: [2, 3, 4, 5]}</p></li>
 <li><p><strong>target_charge</strong> (<em>float</em>) – the desired total charge on the structure.
 Default is 0 signifying charge balance.</p></li>
-<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – If True, an element defaults to
-all oxidation states in pymatgen Element.icsd_oxidation_states.
-Otherwise, default is Element.common_oxidation_states. Note
-that the full oxidation state list is <em>very</em> inclusive and
-can produce nonsensical results.</p></li>
+<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
+for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
+results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
+is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
+commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
+missing some uncommon situations. The default is False.</p></li>
 <li><p><strong>max_sites</strong> (<em>int</em>) – If possible, will reduce Compositions to at most
 this many sites to speed up oxidation state guesses. If the
 composition cannot be reduced to this many sites a ValueError
@@ -1748,7 +1750,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.almost_equals">
-<span class="sig-name descname"><span class="pre">almost_equals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L291-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.almost_equals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">almost_equals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L291-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.almost_equals" title="Link to this definition"></a></dt>
 <dd><p>Get true if compositions are equal within a tolerance.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1763,19 +1765,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by alphabetically
 e.g. Fe4 Li4 O16 P4.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.amount_tolerance">
-<span class="sig-name descname"><span class="pre">amount_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.amount_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">amount_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.amount_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.anonymized_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.anonymized_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.anonymized_formula" title="Link to this definition"></a></dt>
 <dd><p>An anonymized formula. Unique species are arranged in ordering of
 increasing amounts and assigned ascending alphabets. Useful for
 prototyping formulas. For example, all stoichiometric perovskites have
@@ -1784,7 +1786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L671-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L671-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Subtly different from get_el_amt_dict in that they keys here are str(Element)
 instead of Element.symbol.</p>
 <dl class="field-list simple">
@@ -1803,13 +1805,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.average_electroneg">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_electroneg</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.average_electroneg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_electroneg</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.average_electroneg" title="Link to this definition"></a></dt>
 <dd><p>Average electronegativity of the composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge" title="Link to this definition"></a></dt>
 <dd><p>Total charge based on oxidation states. If any oxidation states
 are None or they’re all 0, returns None. Use add_charges_from_oxi_state_guesses to
 assign oxidation states to elements based on charge balancing.</p>
@@ -1817,7 +1819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_balanced</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_balanced</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced" title="Link to this definition"></a></dt>
 <dd><p>True if composition is charge balanced, False otherwise. If any oxidation states
 are None, returns None. Use add_charges_from_oxi_state_guesses to assign oxidation
 states to elements.</p>
@@ -1825,12 +1827,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.charge_balanced_tolerance">
-<span class="sig-name descname"><span class="pre">charge_balanced_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_balanced_tolerance</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-08</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.charge_balanced_tolerance" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system of a Composition, for example “O-Si” for
 SiO2. Chemical system is a string of a list of elements
 sorted alphabetically and joined by dashes, by convention for use
@@ -1839,13 +1841,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.chemical_system_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.chemical_system_set" title="Link to this definition"></a></dt>
 <dd><p>The set of elements in the Composition. E.g. {“O”, “Si”} for SiO2.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.contains_element_type">
-<span class="sig-name descname"><span class="pre">contains_element_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">category</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L529-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.contains_element_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_element_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">category</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L529-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.contains_element_type" title="Link to this definition"></a></dt>
 <dd><p>Check if Composition contains any elements matching a given category.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1865,32 +1867,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L318-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L318-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.copy" title="Link to this definition"></a></dt>
 <dd><p>A copy of the composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.element_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.element_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.element_composition" title="Link to this definition"></a></dt>
 <dd><p>The composition replacing any species by the corresponding element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.elements" title="Link to this definition"></a></dt>
 <dd><p>List of elements in Composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by electronegativity,
 e.g. Li4 Fe4 P4 O16.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.fractional_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fractional_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.fractional_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fractional_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.fractional_composition" title="Link to this definition"></a></dt>
 <dd><p>The normalized composition in which the amounts of each species sum to
 1.
 E.g. “Fe2 O3”.fractional_composition = “Fe0.4 O0.6”.</p>
@@ -1898,7 +1900,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L629-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L629-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a composition from a dict generated by as_dict(). Strictly not
 necessary given that the standard constructor already takes in such an
 input, but this method preserves the standard pymatgen API of having
@@ -1913,7 +1915,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.from_weight_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weight_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L642-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weight_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_weight_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weight_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L642-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.from_weight_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a Composition based on a dict of atomic fractions calculated
 from a dict of weight fractions. Allows for quick creation of the class
 from weight-based notations commonly used in the industry, such as
@@ -1930,7 +1932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_atomic_fraction">
-<span class="sig-name descname"><span class="pre">get_atomic_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L506-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_atomic_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atomic_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L506-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_atomic_fraction" title="Link to this definition"></a></dt>
 <dd><p>Calculate atomic fraction of an Element or Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1944,7 +1946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_el_amt_dict">
-<span class="sig-name descname"><span class="pre">get_el_amt_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L660-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_el_amt_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_amt_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L660-L669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_el_amt_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p><dl class="simple">
@@ -1961,7 +1963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_integer_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_integer_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L413-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integer_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L413-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_integer_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate an integer formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1987,7 +1989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_composition_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_composition_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L374-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_composition_and_factor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L374-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_composition_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced composition and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1999,7 +2001,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_reduced_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L384-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L384-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2021,7 +2023,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.get_wt_fraction">
-<span class="sig-name descname"><span class="pre">get_wt_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L517-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_wt_fraction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wt_fraction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L517-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.get_wt_fraction" title="Link to this definition"></a></dt>
 <dd><p>Calculate weight fraction of an Element or Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2038,7 +2040,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.hill_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hill_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.hill_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hill_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.hill_formula" title="Link to this definition"></a></dt>
 <dd><p>The Hill system (or Hill notation) is a system of writing empirical chemical
 formulas, molecular chemical formulas and components of a condensed formula such
 that the number of carbon atoms in a molecule is indicated first, the number of
@@ -2050,13 +2052,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.is_element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.is_element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.is_element" title="Link to this definition"></a></dt>
 <dd><p>True if composition is an element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.iupac_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.iupac_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.iupac_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by the IUPAC
 electronegativity ordering defined in Table VI of “Nomenclature of
 Inorganic Chemistry (IUPAC Recommendations 2005)”. This ordering
@@ -2068,19 +2070,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.num_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.num_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Total number of atoms in Composition. For negative amounts, sum
 of absolute values.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_prob">
-<span class="sig-name descname"><span class="pre">oxi_prob</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_prob" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_prob</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_prob" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L750-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L750-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Check if the composition is charge-balanced and returns back all
 charge-balanced oxidation state combinations. Composition must have
 integer values. Note that more num_atoms in the composition gives
@@ -2095,11 +2097,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 element’s common oxidation states, e.g. {“V”: [2,3,4,5]}</p></li>
 <li><p><strong>target_charge</strong> (<em>int</em>) – the desired total charge on the structure.
 Default is 0 signifying charge balance.</p></li>
-<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, an element defaults to
-all oxidation states in pymatgen Element.icsd_oxidation_states.
-Otherwise, default is Element.common_oxidation_states. Note
-that the full oxidation state list is <em>very</em> inclusive and
-can produce nonsensical results.</p></li>
+<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
+for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
+results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
+is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
+commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
+missing some uncommon situations. The default is False.</p></li>
 <li><p><strong>max_sites</strong> (<em>int</em>) – if possible, will reduce Compositions to at most
 this many sites to speed up oxidation state guesses. If the
 composition cannot be reduced to this many sites a ValueError
@@ -2125,7 +2128,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L1039-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1041-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
 <dd><p>Takes in a formula where capitalization might not be correctly entered,
 and suggests a ranked list of potential Composition matches.
 Author: Anubhav Jain.</p>
@@ -2148,21 +2151,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_composition" title="Link to this definition"></a></dt>
 <dd><p>The reduced composition, i.e. amounts normalized by greatest common denominator.
 E.g. “Fe4 P4 O16”.reduced_composition = “Fe P O4”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>A pretty normalized formula, i.e., LiFePO4 instead of
 Li4Fe4P4O16.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.remove_charges">
-<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L894-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L896-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a new Composition with charges from each Species removed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2174,7 +2177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L792-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L793-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2193,12 +2196,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.special_formulas">
-<span class="sig-name descname"><span class="pre">special_formulas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Cl':</span> <span class="pre">'Cl2',</span> <span class="pre">'CsO':</span> <span class="pre">'Cs2O2',</span> <span class="pre">'F':</span> <span class="pre">'F2',</span> <span class="pre">'H':</span> <span class="pre">'H2',</span> <span class="pre">'HO':</span> <span class="pre">'H2O2',</span> <span class="pre">'KO':</span> <span class="pre">'K2O2',</span> <span class="pre">'LiO':</span> <span class="pre">'Li2O2',</span> <span class="pre">'N':</span> <span class="pre">'N2',</span> <span class="pre">'NaO':</span> <span class="pre">'Na2O2',</span> <span class="pre">'O':</span> <span class="pre">'O2',</span> <span class="pre">'RbO':</span> <span class="pre">'Rb2O2'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.special_formulas" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">special_formulas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'Cl':</span> <span class="pre">'Cl2',</span> <span class="pre">'CsO':</span> <span class="pre">'Cs2O2',</span> <span class="pre">'F':</span> <span class="pre">'F2',</span> <span class="pre">'H':</span> <span class="pre">'H2',</span> <span class="pre">'HO':</span> <span class="pre">'H2O2',</span> <span class="pre">'KO':</span> <span class="pre">'K2O2',</span> <span class="pre">'LiO':</span> <span class="pre">'Li2O2',</span> <span class="pre">'N':</span> <span class="pre">'N2',</span> <span class="pre">'NaO':</span> <span class="pre">'Na2O2',</span> <span class="pre">'O':</span> <span class="pre">'O2',</span> <span class="pre">'RbO':</span> <span class="pre">'Rb2O2'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.special_formulas" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_data_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_data_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_data_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_data_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_data_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 A dict with many keys and values relating to Composition/Formula,
 including reduced_cell_composition, unit_cell_composition,
@@ -2207,7 +2210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L274-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L274-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Same output as __str__() but without spaces.</p>
@@ -2220,34 +2223,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_reduced_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_reduced_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_reduced_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict[str, float]: element symbols mapped to reduced amount e.g. {“Fe”: 2.0, “O”:3.0}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.to_weight_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_weight_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_weight_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_weight_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.to_weight_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict[str, float] with weight fraction of each component {“Ti”: 0.90, “V”: 0.06, “Al”: 0.04}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.total_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.total_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.total_electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons in composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.valid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.valid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.valid" title="Link to this definition"></a></dt>
 <dd><p>True if Composition contains valid elements or species and
 False if the Composition contains any dummy species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.weight">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.weight" title="Link to this definition"></a></dt>
 <dd><p>Total molecular weight of Composition.</p>
 </dd></dl>
 
@@ -2255,14 +2258,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.composition.CompositionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L1327-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1329-L1330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for composition errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.composition.reduce_formula">
-<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/composition.py#L1219-L1267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1221-L1269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
 <dd><p>Helper function to reduce a sym_amt dict to a reduced formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2294,7 +2297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and manipulate interfaces, including grain boundaries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gb_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">join_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L51-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gb_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">join_plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L51-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Representation of grain boundary (GB). Implements additional
 attributes pertaining to GBs, but the init method does not actually implement any
@@ -2353,7 +2356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L264-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L264-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Dictionary representation of GrainBoundary object.</p>
@@ -2363,25 +2366,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.bottom_grain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bottom_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.bottom_grain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bottom_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.bottom_grain" title="Link to this definition"></a></dt>
 <dd><p>The bottom grain (Structure) of the GB.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.coincidents">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coincidents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.coincidents" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coincidents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.coincidents" title="Link to this definition"></a></dt>
 <dd><p>A list of coincident sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L169-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L169-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the GrainBoundary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L283-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate GrainBoundary from a dict created by as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2395,7 +2398,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L186-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L186-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the Structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species. Note that Slab has to override this
@@ -2415,13 +2418,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma" title="Link to this definition"></a></dt>
 <dd><p>The sigma value of the GB. If using ‘quick_gen’ to generate GB, this value is not valid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.sigma_from_site_prop">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma_from_site_prop</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sigma_from_site_prop</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.sigma_from_site_prop" title="Link to this definition"></a></dt>
 <dd><p>The sigma value of the GB from site properties.
 If the GB structure merge some atoms due to the atoms too close with
 each other, this property will not work.</p>
@@ -2429,7 +2432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundary.top_grain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">top_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.top_grain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">top_grain</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundary.top_grain" title="Link to this definition"></a></dt>
 <dd><p>The top grain (Structure) of the GB.</p>
 </dd></dl>
 
@@ -2437,7 +2440,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L313-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L313-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate grain boundaries (GBs) from bulk conventional cell (FCC, BCC can
 from the primitive cell), and works for Cubic, Tetragonal, Orthorhombic,
@@ -2474,7 +2477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_possible_plane_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Twist'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Symmetric</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Normal</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Mixed'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1889-L1956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_possible_plane_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plane_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Twist'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Symmetric</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Normal</span> <span class="pre">tilt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Mixed'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1889-L1956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_possible_plane_cubic" title="Link to this definition"></a></dt>
 <dd><p>Find all possible plane combinations for GBs given a rotation axis and angle for
 cubic system, and classify them to different categories, including “Twist”,
 “Symmetric tilt”, “Normal tilt”, “Mixed” GBs.</p>
@@ -2501,7 +2504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1331-L1402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1331-L1402"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_cubic" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in cubic system.
 The algorithm for this code is from reference, Acta Cryst, A40,108(1984).</p>
@@ -2534,7 +2537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_hex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1404-L1518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_hex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1404-L1518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_hex" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in hexagonal system.
 The algorithm for this code is from reference, Acta Cryst, A38,550(1982).</p>
@@ -2569,7 +2572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_ort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_b2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Floats</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1751-L1887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_ort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_b2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Floats</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1751-L1887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_ort" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in orthorhombic system.</p>
 <p>Reference: Scipta Metallurgica 27, 291(1992).</p>
@@ -2605,7 +2608,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_rho</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1520-L1647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_rho</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1520-L1647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_rho" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in rhombohedral system.
 The algorithm for this code is from reference, Acta Cryst, A45,505(1989).</p>
@@ -2639,7 +2642,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_tet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1649-L1749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">enum_sigma_tet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2_a2_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1649-L1749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.enum_sigma_tet" title="Link to this definition"></a></dt>
 <dd><p>Find all possible sigma values and corresponding rotation angles
 within a sigma value cutoff with known rotation axis in tetragonal system.
 The algorithm for this code is from reference, Acta Cryst, B46,117(1990).</p>
@@ -2674,7 +2677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters">
-<span class="sig-name descname"><span class="pre">gb_from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary" title="pymatgen.core.interface.GrainBoundary"><span class="pre">GrainBoundary</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L392-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gb_from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.interface.GrainBoundary" title="pymatgen.core.interface.GrainBoundary"><span class="pre">GrainBoundary</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L392-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.gb_from_parameters" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2737,7 +2740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_ratio">
-<span class="sig-name descname"><span class="pre">get_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_none</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L819-L886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ratio</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_none</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L819-L886"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_ratio" title="Link to this definition"></a></dt>
 <dd><p>Find the axial ratio needed for GB generator input.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2756,7 +2759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_rotation_angle_from_sigma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L1958-L2063"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_rotation_angle_from_sigma</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L1958-L2063"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_rotation_angle_from_sigma" title="Link to this definition"></a></dt>
 <dd><p>Find all possible rotation angles for the given sigma value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2794,7 +2797,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_trans_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L888-L1329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_trans_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r_axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'c'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple4Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L888-L1329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.get_trans_mat" title="Link to this definition"></a></dt>
 <dd><p>Find the two transformation matrix for each grain from given rotation axis,
 GB plane, rotation angle and corresponding ratio (see explanation for ratio
 below).
@@ -2851,7 +2854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduce_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2284-L2319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduce_mat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2284-L2319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.reduce_mat" title="Link to this definition"></a></dt>
 <dd><p>Reduce integer array mat’s determinant mag times by linear combination
 of its row vectors, so that the new array after rotation (r_matrix) is
 still an integer array.</p>
@@ -2871,7 +2874,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">slab_from_csl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">csl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Matrix3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2065-L2282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">slab_from_csl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">csl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">surface</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trans_cry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Matrix3D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2065-L2282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.slab_from_csl" title="Link to this definition"></a></dt>
 <dd><p>By linear operation of csl lattice vectors to get the best corresponding
 slab lattice. That is the area of a,b vectors (within the surface plane)
 is the smallest, the c vector first, has shortest length perpendicular
@@ -2902,7 +2905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vec_to_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2321-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vec_to_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2321-L2356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.GrainBoundaryGenerator.vec_to_surface" title="Link to this definition"></a></dt>
 <dd><p>Transform a float vector to a surface miller index with integers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2918,7 +2921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Interface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2433-L2839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Interface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2433-L2839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Store data for defining an interface between two Structures.</p>
 <p>Make an Interface, a Structure with additional information
@@ -2965,49 +2968,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2693-L2701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2693-L2701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2584-L2586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2584-L2586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the Interface.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film" title="Link to this definition"></a></dt>
 <dd><p>A Structure for just the film.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_indices" title="Link to this definition"></a></dt>
 <dd><p>Site indices of the film sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_layers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_layers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_layers" title="Link to this definition"></a></dt>
 <dd><p>Number of layers of the minimum element in the film composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_sites" title="Link to this definition"></a></dt>
 <dd><p>The film sites of the interface.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.film_termination">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_termination" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">film_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.film_termination" title="Link to this definition"></a></dt>
 <dd><p>Label for the film termination chemistry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2703-L2728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2703-L2728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -3020,7 +3023,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.from_slabs">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2730-L2839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_slabs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">substrate_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">film_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_plane_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_over_film</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interface_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2730-L2839"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.from_slabs" title="Link to this definition"></a></dt>
 <dd><p>Make an Interface by merging a substrate and film slabs
 The film a- and b-vectors will be forced to be the substrate slab’s
 a- and b-vectors.</p>
@@ -3047,13 +3050,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.gap" title="Link to this definition"></a></dt>
 <dd><p>The gap in Cartesian units between the film and the substrate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites">
-<span class="sig-name descname"><span class="pre">get_shifts_based_on_adsorbate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2608-L2647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shifts_based_on_adsorbate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2608-L2647"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_shifts_based_on_adsorbate_sites" title="Link to this definition"></a></dt>
 <dd><p>Compute possible in-plane shifts based on an adsorbate site algorithm.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3065,7 +3068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2588-L2606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2588-L2606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted structure for the Interface. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -3084,43 +3087,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.in_plane_offset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">in_plane_offset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.in_plane_offset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">in_plane_offset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.in_plane_offset" title="Link to this definition"></a></dt>
 <dd><p>The shift between the film and substrate in fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate" title="Link to this definition"></a></dt>
 <dd><p>A Structure for just the substrate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_indices">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_indices</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_indices" title="Link to this definition"></a></dt>
 <dd><p>Site indices for the substrate atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_layers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_layers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_layers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_layers" title="Link to this definition"></a></dt>
 <dd><p>Number of layers of the minimum element in the substrate composition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_sites" title="Link to this definition"></a></dt>
 <dd><p>The site objects in the substrate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.substrate_termination">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_termination" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">substrate_termination</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.substrate_termination" title="Link to this definition"></a></dt>
 <dd><p>Label for the substrate termination chemistry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.interface.Interface.vacuum_over_film">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vacuum_over_film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.vacuum_over_film" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vacuum_over_film</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.Interface.vacuum_over_film" title="Link to this definition"></a></dt>
 <dd><p>The vacuum space over the film in Cartesian units.</p>
 </dd></dl>
 
@@ -3128,13 +3131,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.count_layers">
-<span class="sig-name descname"><span class="pre">count_layers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2882-L2912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.count_layers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">count_layers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2882-L2912"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.count_layers" title="Link to this definition"></a></dt>
 <dd><p>Count the number of layers along the c-axis.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.fix_pbc">
-<span class="sig-name descname"><span class="pre">fix_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2359-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.fix_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fix_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2359-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.fix_pbc" title="Link to this definition"></a></dt>
 <dd><p>Wrap all frac_coords of the input structure within [0, 1].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3152,13 +3155,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.label_termination">
-<span class="sig-name descname"><span class="pre">label_termination</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2842-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.label_termination" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label_termination</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2842-L2879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.label_termination" title="Link to this definition"></a></dt>
 <dd><p>Label the slab surface termination.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.interface.symm_group_cubic">
-<span class="sig-name descname"><span class="pre">symm_group_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/interface.py#L2389-L2430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.symm_group_cubic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symm_group_cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/interface.py#L2389-L2430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.interface.symm_group_cubic" title="Link to this definition"></a></dt>
 <dd><p>Obtain cubic symmetric equivalents of the list of vectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3176,7 +3179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module containing class to create an ion.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L18-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L18-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><code class="xref py py-class docutils literal notranslate"><span class="pre">Composition</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>Just a Composition object with an additional variable to store charge.</p>
 <p>The net charge can either be represented as Mn++, Mn+2, Mn[2+], Mn[++], or
@@ -3185,21 +3188,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For more information, please see pymatgen.core.Composition.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string, with elements sorted by alphabetically and
 appended charge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.anonymized_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.anonymized_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anonymized_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.anonymized_formula" title="Link to this definition"></a></dt>
 <dd><p>An anonymized formula. Appends charge to the end
 of anonymized composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L239-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L239-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>dict with composition, as well as charge.</p>
@@ -3209,19 +3212,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge of the ion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.composition" title="Link to this definition"></a></dt>
 <dd><p>Composition of ion.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.formula" title="Link to this definition"></a></dt>
 <dd><p>A formula string with appended charge. The
 charge is written with the sign preceding the magnitude, e.g.
 ‘Ca1 +2’. Uncharged species have “(aq)” appended, e.g. “O2 (aq)”.</p>
@@ -3229,7 +3232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L248-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L248-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Generate an ion object from a dict created by as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3240,7 +3243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.from_formula">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L66-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L66-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.from_formula" title="Link to this definition"></a></dt>
 <dd><p>Create Ion from formula. The net charge can either be represented as
 Mn++, Mn+2, Mn[2+], Mn[++], or Mn[+2]. Note the order of the sign and
 magnitude in each representation.</p>
@@ -3257,7 +3260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.get_reduced_formula_and_factor">
-<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hydrates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L126-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_formula_and_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hydrates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L126-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.get_reduced_formula_and_factor" title="Link to this definition"></a></dt>
 <dd><p>Calculate a reduced formula and factor.</p>
 <p>Similar to Composition.get_reduced_formula_and_factor except that O-H formulas
 receive special handling to differentiate between hydrogen peroxide and OH-.
@@ -3298,7 +3301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L276-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L276-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Check if the composition is charge-balanced and returns all
 charge-balanced oxidation state combinations. Composition must have
 integer values. Note that more num_atoms in the composition gives
@@ -3338,7 +3341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>A reduced formula string with appended charge. The
 charge is placed in brackets with the sign preceding the magnitude, e.g.
 ‘Ca[+2]’. Uncharged species have “(aq)” appended, e.g. “O2(aq)”.</p>
@@ -3346,13 +3349,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py#L313-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py#L313-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>Pretty string with proper superscripts.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.ion.Ion.to_reduced_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_reduced_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_reduced_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/ion.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.ion.Ion.to_reduced_dict" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 dict with element symbol and reduced amount e.g.</p>
 <blockquote>
@@ -3369,7 +3372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 periodic crystals. It is essentially a matrix with some extra methods and attributes.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L39-L1697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L39-L1697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Essentially a matrix with conversion matrices. In general,
 it is assumed that lengths are in Angstrom and angles are in
@@ -3397,25 +3400,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.a" title="Link to this definition"></a></dt>
 <dd><p><em>a</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.abc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.abc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">abc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.abc" title="Link to this definition"></a></dt>
 <dd><p>Lengths of the lattice vectors, i.e. (a, b, c).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.alpha">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.alpha" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.alpha" title="Link to this definition"></a></dt>
 <dd><p>Angle alpha of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.angles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.angles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">angles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.angles" title="Link to this definition"></a></dt>
 <dd><p>Lattice angles.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3426,7 +3429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L886-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L886-L903"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation of the Lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3438,31 +3441,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.b" title="Link to this definition"></a></dt>
 <dd><p><em>b</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.beta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.beta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.beta" title="Link to this definition"></a></dt>
 <dd><p>Angle beta of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.c" title="Link to this definition"></a></dt>
 <dd><p><em>c</em> lattice parameter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L206-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of this lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.cubic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.cubic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L267-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.cubic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a cubic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3480,7 +3483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.d_hkl">
-<span class="sig-name descname"><span class="pre">d_hkl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.d_hkl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d_hkl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L254-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.d_hkl" title="Link to this definition"></a></dt>
 <dd><p>Get the distance between the hkl plane and the origin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3497,7 +3500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.dot">
-<span class="sig-name descname"><span class="pre">dot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1292-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.dot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1292-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.dot" title="Link to this definition"></a></dt>
 <dd><p>Compute the scalar product of vector(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3516,7 +3519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_all_mappings">
-<span class="sig-name descname"><span class="pre">find_all_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L905-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_all_mappings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_all_mappings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L905-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_all_mappings" title="Link to this definition"></a></dt>
 <dd><p>Find all mappings between current lattice and another lattice.</p>
 <dl class="field-list">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3548,7 +3551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.find_mapping">
-<span class="sig-name descname"><span class="pre">find_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L974-L1010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L974-L1010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.find_mapping" title="Link to this definition"></a></dt>
 <dd><p>Find a mapping between current lattice and another lattice. There
 are an infinite number of choices of basis vectors for two entirely
 equivalent lattices. This method returns a mapping that maps
@@ -3588,7 +3591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L440-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L440-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a Lattice from a dictionary.</p>
 <p>If fmt is None, the dict should contain the a, b, c,
 alpha, beta, and gamma parameters.</p>
@@ -3601,7 +3604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.from_parameters">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vesta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L384-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vesta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L384-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.from_parameters" title="Link to this definition"></a></dt>
 <dd><p>Create a Lattice using unit cell lengths (in Angstrom) and angles (in degrees).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3625,13 +3628,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.gamma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.gamma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.gamma" title="Link to this definition"></a></dt>
 <dd><p>Angle gamma of lattice in degrees.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_all_distances">
-<span class="sig-name descname"><span class="pre">get_all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1546-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_all_distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1546-L1568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_all_distances" title="Link to this definition"></a></dt>
 <dd><p>Get the distances between two lists of coordinates taking into
 account periodic boundary conditions and the lattice. Note that this
 computes an MxN array of distances (i.e. the distance between each
@@ -3655,7 +3658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_brillouin_zone">
-<span class="sig-name descname"><span class="pre">get_brillouin_zone</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1280-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_brillouin_zone</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1280-L1290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Get the Wigner-Seitz cell for the reciprocal lattice, aka the
 Brillouin Zone.</p>
 <dl class="field-list simple">
@@ -3670,7 +3673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_cartesian_coords">
-<span class="sig-name descname"><span class="pre">get_cartesian_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fractional_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L210-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cartesian_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fractional_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L210-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_cartesian_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the Cartesian coordinates given fractional coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3684,7 +3687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_distance_and_image">
-<span class="sig-name descname"><span class="pre">get_distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1596-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_distance_and_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1596-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_distance_and_image" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two frac_coords assuming periodic boundary
 conditions. If the index jimage is not specified it selects the j
 image nearest to the i atom and returns the distance and jimage
@@ -3720,14 +3723,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_frac_coords_from_lll">
-<span class="sig-name descname"><span class="pre">get_frac_coords_from_lll</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lll_frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_frac_coords_from_lll</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lll_frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_frac_coords_from_lll" title="Link to this definition"></a></dt>
 <dd><p>Given fractional coordinates in the lll basis, returns corresponding
 fractional coordinates in the lattice basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_fractional_coords">
-<span class="sig-name descname"><span class="pre">get_fractional_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_fractional_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fractional_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L221-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_fractional_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the fractional coordinates given Cartesian coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3741,14 +3744,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_frac_coords">
-<span class="sig-name descname"><span class="pre">get_lll_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1104-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lll_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1104-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Given fractional coordinates in the lattice basis, returns corresponding
 fractional coordinates in the lll basis.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_lll_reduced_lattice">
-<span class="sig-name descname"><span class="pre">get_lll_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1012-L1023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lll_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">delta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1012-L1023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_lll_reduced_lattice" title="Link to this definition"></a></dt>
 <dd><p>Lenstra-Lenstra-Lovasz lattice basis reduction.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3765,7 +3768,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_miller_index_from_coords">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1634-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1634-L1673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_miller_index_from_coords" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a list of site coordinates.</p>
 <p>A minimum of 3 sets of coordinates are required. If more than 3 sets of
 coordinates are given, the best plane that minimises the distance to all
@@ -3796,7 +3799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice">
-<span class="sig-name descname"><span class="pre">get_niggli_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1116-L1233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_niggli_reduced_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1116-L1233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_niggli_reduced_lattice" title="Link to this definition"></a></dt>
 <dd><p>Get the Niggli reduced lattice using the numerically stable algo
 proposed by R. W. Grosse-Kunstleve, N. K. Sauter, &amp; P. D. Adams,
 Acta Crystallographica Section A Foundations of Crystallography, 2003,
@@ -3817,7 +3820,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1341-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1341-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all points within a sphere from the point taking into account
 periodic boundary conditions. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -3858,12 +3861,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_old">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_py">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1400-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1400-L1451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_py" title="Link to this definition"></a></dt>
 <dd><p>Find all points within a sphere from the point taking into account
 periodic boundary conditions. This includes sites in other periodic
 images.</p>
@@ -3905,7 +3908,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_recp_symmetry_operation">
-<span class="sig-name descname"><span class="pre">get_recp_symmetry_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1675-L1697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_recp_symmetry_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1675-L1697"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_recp_symmetry_operation" title="Link to this definition"></a></dt>
 <dd><p>Find the symmetric operations of the reciprocal lattice,
 to be used for hkl transformations.</p>
 <dl class="field-list simple">
@@ -3917,7 +3920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions">
-<span class="sig-name descname"><span class="pre">get_vector_along_lattice_directions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L232-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vector_along_lattice_directions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L232-L252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_vector_along_lattice_directions" title="Link to this definition"></a></dt>
 <dd><p>Get the coordinates along lattice directions given Cartesian coordinates.</p>
 <p>Note, this is different than a projection of the Cartesian vector along the
 lattice parameters. It is simply the fractional coordinates multiplied by the
@@ -3937,7 +3940,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_wigner_seitz_cell">
-<span class="sig-name descname"><span class="pre">get_wigner_seitz_cell</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1257-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_wigner_seitz_cell</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1257-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_wigner_seitz_cell" title="Link to this definition"></a></dt>
 <dd><p>Get the Wigner-Seitz cell for the given lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3951,7 +3954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.hexagonal">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.hexagonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L349-L362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.hexagonal" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a hexagonal lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3970,19 +3973,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.inv_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.inv_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.inv_matrix" title="Link to this definition"></a></dt>
 <dd><p>Inverse of lattice matrix.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_3d_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_3d_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_3d_periodic" title="Link to this definition"></a></dt>
 <dd><p>True if the Lattice is periodic in all directions.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_hexagonal">
-<span class="sig-name descname"><span class="pre">is_hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hex_angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hex_length_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1570-L1594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_hexagonal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_hexagonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hex_angle_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hex_length_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1570-L1594"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_hexagonal" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -3998,13 +4001,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.is_orthogonal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_orthogonal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_orthogonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_orthogonal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.is_orthogonal" title="Link to this definition"></a></dt>
 <dd><p>Whether all angles are 90 degrees.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lengths">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lengths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lengths</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lengths" title="Link to this definition"></a></dt>
 <dd><p>Lattice lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4015,37 +4018,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse of self.lll_mapping.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_mapping">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_mapping" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_mapping</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_mapping" title="Link to this definition"></a></dt>
 <dd><p>The mapping between the LLL reduced lattice and the original lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.lll_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lll_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.lll_matrix" title="Link to this definition"></a></dt>
 <dd><p>The matrix for LLL reduction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.matrix" title="Link to this definition"></a></dt>
 <dd><p>Copy of matrix representing the Lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.metric_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.metric_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.metric_tensor" title="Link to this definition"></a></dt>
 <dd><p>The metric tensor of the lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.monoclinic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monoclinic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L323-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.monoclinic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monoclinic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L323-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.monoclinic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a monoclinic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4071,7 +4074,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.norm">
-<span class="sig-name descname"><span class="pre">norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1326-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.norm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">norm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1326-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.norm" title="Link to this definition"></a></dt>
 <dd><p>Compute the norm of vector(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4089,7 +4092,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.orthorhombic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orthorhombic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L301-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.orthorhombic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orthorhombic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L301-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.orthorhombic" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for an orthorhombic lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4109,25 +4112,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.parameters">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.parameters" title="Link to this definition"></a></dt>
 <dd><p>6-tuple of floats (a, b, c, alpha, beta, gamma).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.params_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.params_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.params_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of lattice parameters.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.pbc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.pbc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.pbc" title="Link to this definition"></a></dt>
 <dd><p>Tuple defining the periodicity of the Lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal lattice. Note that this is the standard
 reciprocal lattice used for solid state physics with a factor of 2 *
 pi. If you are looking for the crystallographic reciprocal lattice,
@@ -4137,13 +4140,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice_crystallographic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reciprocal_lattice_crystallographic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.reciprocal_lattice_crystallographic" title="Link to this definition"></a></dt>
 <dd><p>The <em>crystallographic</em> reciprocal lattice, i.e. no factor of 2 * pi.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.rhombohedral">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rhombohedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L364-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.rhombohedral" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rhombohedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L364-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.rhombohedral" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a rhombohedral lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4162,7 +4165,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.scale">
-<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1235-L1255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.scale" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1235-L1255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.scale" title="Link to this definition"></a></dt>
 <dd><p>Return a new Lattice with volume new_volume by performing a
 scaling of the lattice vectors so that length proportions and angles
 are preserved.</p>
@@ -4178,19 +4181,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_dist">
-<span class="sig-name descname"><span class="pre">selling_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L623-L884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_dist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">selling_dist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L623-L884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_dist" title="Link to this definition"></a></dt>
 <dd><p>Get the minimum Selling distance between two lattices.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.selling_vector">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selling_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_vector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selling_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.selling_vector" title="Link to this definition"></a></dt>
 <dd><p>The (1,6) array of Selling Scalars.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.tetragonal">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tetragonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L281-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.tetragonal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tetragonal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L281-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.tetragonal" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor for a tetragonal lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4209,7 +4212,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the unit cell in Angstrom^3.</p>
 </dd></dl>
 
@@ -4217,7 +4220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.find_neighbors">
-<span class="sig-name descname"><span class="pre">find_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ny</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1928-L1949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.find_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ny</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1928-L1949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.find_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Given a cube index, find the neighbor cube indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4236,7 +4239,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.get_integer_index">
-<span class="sig-name descname"><span class="pre">get_integer_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1700-L1752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_integer_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integer_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1700-L1752"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_integer_index" title="Link to this definition"></a></dt>
 <dd><p>Attempt to convert a vector of floats to whole numbers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4258,7 +4261,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.get_points_in_spheres">
-<span class="sig-name descname"><span class="pre">get_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/lattice.py#L1755-L1885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_points_in_spheres" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/lattice.py#L1755-L1885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.get_points_in_spheres" title="Link to this definition"></a></dt>
 <dd><p>For each point in <cite>center_coords</cite>, get all the neighboring points
 in <cite>all_coords</cite> that are within the cutoff radius <cite>r</cite>.</p>
 <dl class="field-list simple">
@@ -4289,7 +4292,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Use the script ~pymatgen/dev_scripts/regen_libxcfunc.py to regenerate the enum values.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LibxcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L34-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LibxcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L34-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enumerator with the identifiers. This object is used by Xcfunc
 declared in xcfunc.py to create an internal representation of the XC functional.
@@ -4302,1824 +4305,1824 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05">
-<span class="sig-name descname"><span class="pre">GGA_C_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">135</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">135</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_AM05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE">
-<span class="sig-name descname"><span class="pre">GGA_C_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">186</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">186</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP">
-<span class="sig-name descname"><span class="pre">GGA_C_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">39</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">39</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_BGCP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97">
-<span class="sig-name descname"><span class="pre">GGA_C_FT97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">88</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_FT97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">88</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_FT97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM">
-<span class="sig-name descname"><span class="pre">GGA_C_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">33</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">33</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_GAM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A">
-<span class="sig-name descname"><span class="pre">GGA_C_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">97</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">97</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_HCTH_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM">
-<span class="sig-name descname"><span class="pre">GGA_C_LM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">137</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_LM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">137</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP">
-<span class="sig-name descname"><span class="pre">GGA_C_LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">131</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">131</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12">
-<span class="sig-name descname"><span class="pre">GGA_C_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">80</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">80</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX">
-<span class="sig-name descname"><span class="pre">GGA_C_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">79</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">79</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_N12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC">
-<span class="sig-name descname"><span class="pre">GGA_C_OPTC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">200</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OPTC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">200</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OPTC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">87</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">87</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">85</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">85</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_G96" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">86</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">86</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">262</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">262</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA">
-<span class="sig-name descname"><span class="pre">GGA_C_OP_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">84</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_OP_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">84</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_OP_XALPHA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86">
-<span class="sig-name descname"><span class="pre">GGA_C_P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">132</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">132</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_P86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">130</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">130</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE">
-<span class="sig-name descname"><span class="pre">GGA_C_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">258</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">258</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEFE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT">
-<span class="sig-name descname"><span class="pre">GGA_C_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">62</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">62</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC">
-<span class="sig-name descname"><span class="pre">GGA_C_PBELOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">246</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBELOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">246</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBELOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE_JRGX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">138</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE_JRGX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">138</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_JRGX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_C_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">133</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">133</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91">
-<span class="sig-name descname"><span class="pre">GGA_C_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">134</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">134</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D">
-<span class="sig-name descname"><span class="pre">GGA_C_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">47</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">47</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_Q2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS">
-<span class="sig-name descname"><span class="pre">GGA_C_REGTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">83</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_REGTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">83</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REGTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA">
-<span class="sig-name descname"><span class="pre">GGA_C_REVTCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">99</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_REVTCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">99</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_REVTCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2">
-<span class="sig-name descname"><span class="pre">GGA_C_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">143</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">143</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_RGE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11">
-<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">152</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">152</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X">
-<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">159</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">159</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SOGGA11_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE">
-<span class="sig-name descname"><span class="pre">GGA_C_SPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">89</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_SPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">89</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_SPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA">
-<span class="sig-name descname"><span class="pre">GGA_C_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_TCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI">
-<span class="sig-name descname"><span class="pre">GGA_C_WI</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">148</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WI</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">148</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0">
-<span class="sig-name descname"><span class="pre">GGA_C_WI0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">153</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WI0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">153</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WI0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL">
-<span class="sig-name descname"><span class="pre">GGA_C_WL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">147</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_WL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">147</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_WL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE">
-<span class="sig-name descname"><span class="pre">GGA_C_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">136</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">136</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_XPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT">
-<span class="sig-name descname"><span class="pre">GGA_C_ZPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">61</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_ZPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">61</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL">
-<span class="sig-name descname"><span class="pre">GGA_C_ZPBESOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">63</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_C_ZPBESOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">63</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_C_ZPBESOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1">
-<span class="sig-name descname"><span class="pre">GGA_K_ABSP1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">506</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ABSP1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">506</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2">
-<span class="sig-name descname"><span class="pre">GGA_K_ABSP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">507</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ABSP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">507</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ABSP2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE">
-<span class="sig-name descname"><span class="pre">GGA_K_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">185</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">185</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT">
-<span class="sig-name descname"><span class="pre">GGA_K_APBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">54</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_APBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">54</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_APBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN">
-<span class="sig-name descname"><span class="pre">GGA_K_BALTIN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">504</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_BALTIN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">504</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_BALTIN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK">
-<span class="sig-name descname"><span class="pre">GGA_K_DK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">516</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_DK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">516</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_DK" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF">
-<span class="sig-name descname"><span class="pre">GGA_K_ERNZERHOF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">520</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_ERNZERHOF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">520</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_ERNZERHOF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88">
-<span class="sig-name descname"><span class="pre">GGA_K_FR_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">514</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_FR_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">514</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86">
-<span class="sig-name descname"><span class="pre">GGA_K_FR_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">515</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_FR_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">515</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_FR_PW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2">
-<span class="sig-name descname"><span class="pre">GGA_K_GE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">501</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">501</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN">
-<span class="sig-name descname"><span class="pre">GGA_K_GOLDEN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">502</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GOLDEN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">502</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GOLDEN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85">
-<span class="sig-name descname"><span class="pre">GGA_K_GP85</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">510</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GP85</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">510</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GP85" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR">
-<span class="sig-name descname"><span class="pre">GGA_K_GR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">508</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_GR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">508</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_GR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94">
-<span class="sig-name descname"><span class="pre">GGA_K_LC94</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">521</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LC94</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">521</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LC94" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB">
-<span class="sig-name descname"><span class="pre">GGA_K_LIEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">505</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LIEB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">505</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LIEB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP">
-<span class="sig-name descname"><span class="pre">GGA_K_LLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">522</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">522</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA">
-<span class="sig-name descname"><span class="pre">GGA_K_LUDENA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">509</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_LUDENA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">509</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_LUDENA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER">
-<span class="sig-name descname"><span class="pre">GGA_K_MEYER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">57</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_MEYER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">57</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_MEYER" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1">
-<span class="sig-name descname"><span class="pre">GGA_K_OL1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">512</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_OL1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">512</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2">
-<span class="sig-name descname"><span class="pre">GGA_K_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">513</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">513</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_OL2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON">
-<span class="sig-name descname"><span class="pre">GGA_K_PEARSON</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">511</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_PEARSON</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">511</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PEARSON" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW">
-<span class="sig-name descname"><span class="pre">GGA_K_PERDEW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">517</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_PERDEW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">517</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_PERDEW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE">
-<span class="sig-name descname"><span class="pre">GGA_K_REVAPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">55</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_REVAPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">55</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT">
-<span class="sig-name descname"><span class="pre">GGA_K_REVAPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">53</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_REVAPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">53</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_REVAPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW">
-<span class="sig-name descname"><span class="pre">GGA_K_TFVW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">52</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TFVW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">52</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TFVW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR">
-<span class="sig-name descname"><span class="pre">GGA_K_THAKKAR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">523</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_THAKKAR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">523</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_THAKKAR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1">
-<span class="sig-name descname"><span class="pre">GGA_K_TW1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">187</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">187</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2">
-<span class="sig-name descname"><span class="pre">GGA_K_TW2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">188</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">188</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3">
-<span class="sig-name descname"><span class="pre">GGA_K_TW3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">189</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">189</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4">
-<span class="sig-name descname"><span class="pre">GGA_K_TW4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">190</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_TW4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">190</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_TW4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS">
-<span class="sig-name descname"><span class="pre">GGA_K_VJKS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">519</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VJKS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">519</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VJKS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK">
-<span class="sig-name descname"><span class="pre">GGA_K_VSK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">518</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VSK</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">518</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VSK" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW">
-<span class="sig-name descname"><span class="pre">GGA_K_VW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">500</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_VW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">500</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_VW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65">
-<span class="sig-name descname"><span class="pre">GGA_K_YT65</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">503</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_K_YT65</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">503</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_K_YT65" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_B97_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">170</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_B97_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">170</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1">
-<span class="sig-name descname"><span class="pre">GGA_XC_B97_GGA1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_B97_GGA1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">96</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_B97_GGA1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1">
-<span class="sig-name descname"><span class="pre">GGA_XC_EDF1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">165</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_EDF1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">165</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_EDF1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_120</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">162</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_120</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">162</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_120" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_147</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">163</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_147</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">163</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_147" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">164</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">164</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">93</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_407P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">93</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_407P" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">161</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">161</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P14</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">95</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P14</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">95</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76">
-<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P76</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">94</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_HCTH_P76</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">94</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_HCTH_P76" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2">
-<span class="sig-name descname"><span class="pre">GGA_XC_KT2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">146</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_KT2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">146</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_KT2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP">
-<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">194</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">194</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2">
-<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">195</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MOHLYP2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">195</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MOHLYP2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_MPWLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">174</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_MPWLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">174</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_MPWLYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OBLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">67</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OBLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">67</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OBLYP_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OPBE_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">65</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OPBE_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">65</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPBE_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D">
-<span class="sig-name descname"><span class="pre">GGA_XC_OPWLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">66</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_OPWLYP_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">66</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_OPWLYP_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_PBE1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">173</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_PBE1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">173</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBE1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W">
-<span class="sig-name descname"><span class="pre">GGA_XC_PBELYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">175</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_PBELYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">175</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_PBELYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">154</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">154</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">155</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">155</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">156</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">156</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">157</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">157</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">197</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">197</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCFO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">198</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCFO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">198</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCFO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">199</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FCO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">199</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FCO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL">
-<span class="sig-name descname"><span class="pre">GGA_XC_TH_FL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">196</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_TH_FL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">196</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_TH_FL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10">
-<span class="sig-name descname"><span class="pre">GGA_XC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">255</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">255</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_VV10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP">
-<span class="sig-name descname"><span class="pre">GGA_XC_XLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">166</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_XC_XLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">166</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_XC_XLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">128</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">128</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">124</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">124</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B86_MGC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">127</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">127</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_2D_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">129</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_2D_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">129</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_2D_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY">
-<span class="sig-name descname"><span class="pre">GGA_X_AIRY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">192</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AIRY</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">192</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AIRY" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13">
-<span class="sig-name descname"><span class="pre">GGA_X_AK13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">56</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AK13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">56</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AK13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05">
-<span class="sig-name descname"><span class="pre">GGA_X_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">120</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_AM05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">120</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_AM05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE">
-<span class="sig-name descname"><span class="pre">GGA_X_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">184</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_APBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">184</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_APBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86">
-<span class="sig-name descname"><span class="pre">GGA_X_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">103</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">103</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC">
-<span class="sig-name descname"><span class="pre">GGA_X_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">105</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86_MGC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">105</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_MGC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R">
-<span class="sig-name descname"><span class="pre">GGA_X_B86_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">41</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B86_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">41</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B86_R" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">106</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">106</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN">
-<span class="sig-name descname"><span class="pre">GGA_X_BAYESIAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">125</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BAYESIAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">125</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BAYESIAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP">
-<span class="sig-name descname"><span class="pre">GGA_X_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">38</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BGCP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">38</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BGCP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC">
-<span class="sig-name descname"><span class="pre">GGA_X_BPCCAC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">98</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_BPCCAC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">98</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_BPCCAC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X">
-<span class="sig-name descname"><span class="pre">GGA_X_C09X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">158</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_C09X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">158</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_C09X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP">
-<span class="sig-name descname"><span class="pre">GGA_X_CAP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">270</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_CAP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">270</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_CAP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1">
-<span class="sig-name descname"><span class="pre">GGA_X_DK87_R1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">111</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_DK87_R1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">111</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2">
-<span class="sig-name descname"><span class="pre">GGA_X_DK87_R2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">112</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_DK87_R2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">112</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_DK87_R2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93">
-<span class="sig-name descname"><span class="pre">GGA_X_EV93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">35</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_EV93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">35</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_EV93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A">
-<span class="sig-name descname"><span class="pre">GGA_X_FT97_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">114</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_FT97_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">114</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B">
-<span class="sig-name descname"><span class="pre">GGA_X_FT97_B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">115</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_FT97_B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">115</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_FT97_B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96">
-<span class="sig-name descname"><span class="pre">GGA_X_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">107</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_G96</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">107</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_G96" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM">
-<span class="sig-name descname"><span class="pre">GGA_X_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">32</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_GAM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">32</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_GAM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A">
-<span class="sig-name descname"><span class="pre">GGA_X_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">34</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HCTH_A</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">34</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HCTH_A" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN">
-<span class="sig-name descname"><span class="pre">GGA_X_HERMAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">104</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HERMAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">104</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HERMAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">527</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">527</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88_V2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">46</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B88_V2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">46</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B88_V2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">528</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">528</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_B97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">525</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">525</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">526</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">526</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HJS_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS">
-<span class="sig-name descname"><span class="pre">GGA_X_HTBS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">191</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_HTBS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">191</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_HTBS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH">
-<span class="sig-name descname"><span class="pre">GGA_X_ITYH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">529</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_ITYH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">529</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_ITYH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1">
-<span class="sig-name descname"><span class="pre">GGA_X_KT1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">145</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_KT1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">145</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_KT1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG">
-<span class="sig-name descname"><span class="pre">GGA_X_LAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">193</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">193</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_CH_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">44</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_CH_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">44</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_CH_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_LO_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">45</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_LO_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">45</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_LO_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N">
-<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_OC2_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LAMBDA_OC2_N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LAMBDA_OC2_N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB">
-<span class="sig-name descname"><span class="pre">GGA_X_LB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">160</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">160</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM">
-<span class="sig-name descname"><span class="pre">GGA_X_LBM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">182</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LBM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">182</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LBM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93">
-<span class="sig-name descname"><span class="pre">GGA_X_LG93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">113</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LG93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">113</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LG93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86">
-<span class="sig-name descname"><span class="pre">GGA_X_LV_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">58</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_LV_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">58</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_LV_RPW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88">
-<span class="sig-name descname"><span class="pre">GGA_X_MB88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">149</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MB88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">149</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MB88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_MPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">122</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">122</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91">
-<span class="sig-name descname"><span class="pre">GGA_X_MPW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">119</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_MPW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">119</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_MPW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12">
-<span class="sig-name descname"><span class="pre">GGA_X_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">82</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_N12</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">82</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_N12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2">
-<span class="sig-name descname"><span class="pre">GGA_X_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">183</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OL2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">183</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OL2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTB88_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">139</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTB88_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">139</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTB88_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTPBE_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">141</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTPBE_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">141</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTPBE_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX">
-<span class="sig-name descname"><span class="pre">GGA_X_OPTX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">110</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_OPTX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">110</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_OPTX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">101</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">101</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">121</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">121</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">265</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEFE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">265</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEFE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">60</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">60</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW">
-<span class="sig-name descname"><span class="pre">GGA_X_PBEK1_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">140</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBEK1_VDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">140</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBEK1_VDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_JSJR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">126</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_JSJR</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">126</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_JSJR" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">49</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_MOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">49</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_MOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">102</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_R</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">102</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_R" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">116</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">116</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA">
-<span class="sig-name descname"><span class="pre">GGA_X_PBE_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">59</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PBE_TCA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">59</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PBE_TCA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86">
-<span class="sig-name descname"><span class="pre">GGA_X_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">108</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">108</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91">
-<span class="sig-name descname"><span class="pre">GGA_X_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">109</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">109</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D">
-<span class="sig-name descname"><span class="pre">GGA_X_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_Q2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">48</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_Q2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2">
-<span class="sig-name descname"><span class="pre">GGA_X_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">142</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RGE2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">142</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RGE2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_RPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">117</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">117</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86">
-<span class="sig-name descname"><span class="pre">GGA_X_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">144</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_RPW86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">144</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_RPW86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT">
-<span class="sig-name descname"><span class="pre">GGA_X_SFAT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">530</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SFAT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">530</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SFAT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA">
-<span class="sig-name descname"><span class="pre">GGA_X_SOGGA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">150</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SOGGA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">150</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11">
-<span class="sig-name descname"><span class="pre">GGA_X_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">151</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SOGGA11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">151</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SOGGA11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">91</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">91</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">92</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">92</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW">
-<span class="sig-name descname"><span class="pre">GGA_X_SSB_SW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">90</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_SSB_SW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">90</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_SSB_SW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT84_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">68</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT84_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">68</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_GE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT84_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">69</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT84_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">69</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT84_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT_GE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_GE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE">
-<span class="sig-name descname"><span class="pre">GGA_X_VMT_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">71</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_VMT_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">71</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_VMT_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC">
-<span class="sig-name descname"><span class="pre">GGA_X_WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">118</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">118</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH">
-<span class="sig-name descname"><span class="pre">GGA_X_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">524</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">524</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_WPBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE">
-<span class="sig-name descname"><span class="pre">GGA_X_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">123</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_X_XPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">123</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.GGA_X_XPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">416</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">416</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">417</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">417</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">412</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B1WC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">412</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B1WC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">402</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">402</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP5</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">475</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYP5</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">475</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYP5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYPs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">459</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3LYPs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">459</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3LYPs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">403</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3P86</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">403</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3P86" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">401</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B3PW91</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">401</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B3PW91" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">407</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">407</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">408</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">408</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">266</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_1p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">266</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_1p" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">410</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">410</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">414</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">414</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">413</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_B97_K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">413</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_B97_K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">435</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">435</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">436</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_BHANDHLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">436</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_BHANDHLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">470</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">470</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">455</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAMY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">455</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAMY_BLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">433</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">433</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAM_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAP0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">477</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_CAP0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">477</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_CAP0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_EDF2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">476</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_EDF2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">476</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_EDF2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">431</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B88</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">431</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B88" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">432</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_B97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">432</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_B97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">429</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">429</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">430</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HJS_PBE_SOL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">430</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HJS_PBE_SOL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">472</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HPBEINT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">472</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HPBEINT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE03</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">427</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE03</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">427</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE03" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">428</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_HSE06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">428</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_HSE06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">468</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_BLYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">468</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_BLYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">467</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LCY_PBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">467</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LCY_PBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">469</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LC_VV10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">469</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LC_VV10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">473</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">473</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">465</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_LRC_WPBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">465</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_LRC_WPBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MB3LYP_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">437</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MB3LYP_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">437</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MB3LYP_RC04" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">419</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">419</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">415</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPW3PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">415</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPW3PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPWLYP1M</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">453</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_MPWLYP1M</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">453</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_MPWLYP1M" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_O3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">404</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_O3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">404</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_O3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBE0_13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">456</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBE0_13</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">456</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBE0_13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">406</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_PBEH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">406</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_PBEH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_REVB3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">454</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_REVB3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">454</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_REVB3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">420</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">420</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">421</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">421</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">422</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_1c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">422</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_1c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">423</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2a</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">423</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">424</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2b</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">424</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">425</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_SB98_2c</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">425</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_SB98_2c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_TUNED_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">434</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_TUNED_CAM_B3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">434</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_TUNED_CAM_B3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">463</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">463</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">464</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">464</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">471</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">471</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">466</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_WB97X_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">466</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_WB97X_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_X3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">411</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_X3LYP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">411</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_X3LYP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">405</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">405</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW">
-<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">418</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_XC_mPW1PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">418</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_XC_mPW1PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX">
-<span class="sig-name descname"><span class="pre">HYB_GGA_X_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">81</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_X_N12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">81</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_N12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X">
-<span class="sig-name descname"><span class="pre">HYB_GGA_X_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">426</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_GGA_X_SOGGA11_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">426</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_GGA_X_SOGGA11_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">441</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">441</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B86B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B88B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">440</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_B88B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">440</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_B88B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_BB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">443</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_BB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">443</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_BB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">438</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">438</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">439</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">439</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">449</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">449</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">450</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">450</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">444</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">444</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">460</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">460</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">461</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">461</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">462</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">462</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPW1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">445</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPW1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">445</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPW1B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPWB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">446</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_MPWB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">446</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_MPWB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW6B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">451</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW6B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">451</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW6B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">442</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PW86B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">442</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PW86B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PWB6K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">452</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_PWB6K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">452</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_PWB6K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_REVTPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">458</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_REVTPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">458</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_REVTPSSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_TPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">457</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_TPSSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">457</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_TPSSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_WB97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">531</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_WB97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">531</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_WB97M_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_X1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">447</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_X1B95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">447</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_X1B95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_XB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">448</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_XC_XB1K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">448</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_XC_XB1K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">36</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">36</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_DLDF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">248</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">248</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">268</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">268</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MN15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MS2H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">224</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MS2H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">224</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MS2H" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MVSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">474</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_MVSH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">474</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_MVSH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0">
-<span class="sig-name descname"><span class="pre">HYB_MGGA_X_SCAN0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">264</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">HYB_MGGA_X_SCAN0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">264</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.HYB_MGGA_X_SCAN0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC">
-<span class="sig-name descname"><span class="pre">LDA_C_1D_CSC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">18</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_1D_CSC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">18</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_CSC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS">
-<span class="sig-name descname"><span class="pre">LDA_C_1D_LOOS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">26</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_1D_LOOS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">26</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_1D_LOOS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB">
-<span class="sig-name descname"><span class="pre">LDA_C_2D_AMGB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_2D_AMGB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_AMGB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM">
-<span class="sig-name descname"><span class="pre">LDA_C_2D_PRM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_2D_PRM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_2D_PRM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL">
-<span class="sig-name descname"><span class="pre">LDA_C_GL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_GL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS">
-<span class="sig-name descname"><span class="pre">LDA_C_GOMBAS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">24</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_GOMBAS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">24</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_GOMBAS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL">
-<span class="sig-name descname"><span class="pre">LDA_C_HL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_HL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_HL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1">
-<span class="sig-name descname"><span class="pre">LDA_C_ML1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">22</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_ML1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">22</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2">
-<span class="sig-name descname"><span class="pre">LDA_C_ML2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">23</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_ML2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">23</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_ML2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW">
-<span class="sig-name descname"><span class="pre">LDA_C_OB_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_OB_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ">
-<span class="sig-name descname"><span class="pre">LDA_C_OB_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_OB_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_OB_PZ" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW">
-<span class="sig-name descname"><span class="pre">LDA_C_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD">
-<span class="sig-name descname"><span class="pre">LDA_C_PW_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_MOD" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_PW_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">25</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PW_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">25</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PW_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ">
-<span class="sig-name descname"><span class="pre">LDA_C_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PZ</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD">
-<span class="sig-name descname"><span class="pre">LDA_C_PZ_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_PZ_MOD</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_PZ_MOD" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04">
-<span class="sig-name descname"><span class="pre">LDA_C_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">27</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_RC04</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">27</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RC04" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">28</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">28</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">29</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">29</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">30</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">30</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">31</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">31</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA">
-<span class="sig-name descname"><span class="pre">LDA_C_VWN_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_VWN_RPA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_VWN_RPA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER">
-<span class="sig-name descname"><span class="pre">LDA_C_WIGNER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_WIGNER</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_WIGNER" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA">
-<span class="sig-name descname"><span class="pre">LDA_C_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_XALPHA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_XALPHA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH">
-<span class="sig-name descname"><span class="pre">LDA_C_vBH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">17</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_C_vBH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">17</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_C_vBH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP">
-<span class="sig-name descname"><span class="pre">LDA_K_LP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">51</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_K_LP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">51</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_LP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF">
-<span class="sig-name descname"><span class="pre">LDA_K_TF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_K_TF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_K_TF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X">
-<span class="sig-name descname"><span class="pre">LDA_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT">
-<span class="sig-name descname"><span class="pre">LDA_XC_KSDT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">259</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_KSDT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">259</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_KSDT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93">
-<span class="sig-name descname"><span class="pre">LDA_XC_TETER93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_TETER93</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_TETER93" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP">
-<span class="sig-name descname"><span class="pre">LDA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">43</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">43</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_XC_ZLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D">
-<span class="sig-name descname"><span class="pre">LDA_X_1D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">21</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X_1D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">21</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_1D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D">
-<span class="sig-name descname"><span class="pre">LDA_X_2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">19</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_X_2D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">19</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.LDA_X_2D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95">
-<span class="sig-name descname"><span class="pre">MGGA_C_BC95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">240</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_BC95</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">240</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_BC95" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06">
-<span class="sig-name descname"><span class="pre">MGGA_C_CC06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">229</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_CC06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">229</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CC06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS">
-<span class="sig-name descname"><span class="pre">MGGA_C_CS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">72</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_CS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">72</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_CS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF">
-<span class="sig-name descname"><span class="pre">MGGA_C_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">37</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_DLDF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">37</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_DLDF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05">
-<span class="sig-name descname"><span class="pre">MGGA_C_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">237</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">237</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X">
-<span class="sig-name descname"><span class="pre">MGGA_C_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">238</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">238</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">235</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">235</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">236</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">236</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">234</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">234</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">233</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">233</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M06_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX">
-<span class="sig-name descname"><span class="pre">MGGA_C_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">78</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">78</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO">
-<span class="sig-name descname"><span class="pre">MGGA_C_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">77</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">77</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11">
-<span class="sig-name descname"><span class="pre">MGGA_C_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">76</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">76</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">75</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">75</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_M11_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">74</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">74</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">73</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN12_SX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">73</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN12_SX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">269</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN15</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">269</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L">
-<span class="sig-name descname"><span class="pre">MGGA_C_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">261</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">261</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_MN15_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB">
-<span class="sig-name descname"><span class="pre">MGGA_C_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">239</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">239</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_PKZB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_C_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">241</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">241</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_REVTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN">
-<span class="sig-name descname"><span class="pre">MGGA_C_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">267</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">267</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_SCAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS">
-<span class="sig-name descname"><span class="pre">MGGA_C_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">231</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">231</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC">
-<span class="sig-name descname"><span class="pre">MGGA_C_TPSSLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">247</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_TPSSLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">247</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_TPSSLOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC">
-<span class="sig-name descname"><span class="pre">MGGA_C_VSXC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">232</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_C_VSXC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">232</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_C_VSXC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V">
-<span class="sig-name descname"><span class="pre">MGGA_XC_B97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">254</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_B97M_V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">254</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_B97M_V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D">
-<span class="sig-name descname"><span class="pre">MGGA_XC_OTPSS_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">64</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_OTPSS_D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">64</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_OTPSS_D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W">
-<span class="sig-name descname"><span class="pre">MGGA_XC_TPSSLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">242</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_TPSSLYP1W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">242</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_TPSSLYP1W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP">
-<span class="sig-name descname"><span class="pre">MGGA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">42</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_XC_ZLP</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">42</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_XC_ZLP" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07">
-<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">210</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">210</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10">
-<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07_PRP10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">211</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_2D_PRHG07_PRP10</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">211</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_2D_PRHG07_PRP10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06">
-<span class="sig-name descname"><span class="pre">MGGA_X_BJ06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">207</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BJ06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">207</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BJ06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC">
-<span class="sig-name descname"><span class="pre">MGGA_X_BLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">244</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BLOC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">244</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BLOC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89">
-<span class="sig-name descname"><span class="pre">MGGA_X_BR89</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">206</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_BR89</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">206</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_BR89" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4">
-<span class="sig-name descname"><span class="pre">MGGA_X_GVT4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">204</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_GVT4</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">204</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_GVT4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA">
-<span class="sig-name descname"><span class="pre">MGGA_X_LTA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">201</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_LTA</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">201</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_LTA" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05">
-<span class="sig-name descname"><span class="pre">MGGA_X_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">214</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M05</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">214</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X">
-<span class="sig-name descname"><span class="pre">MGGA_X_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">215</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M05_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">215</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M05_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">217</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">217</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">218</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_2X</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">218</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_2X" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">216</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_HF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">216</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_HF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">203</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M06_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">203</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M06_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX">
-<span class="sig-name descname"><span class="pre">MGGA_X_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">219</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M08_HX</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">219</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_HX" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO">
-<span class="sig-name descname"><span class="pre">MGGA_X_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">220</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M08_SO</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">220</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M08_SO" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11">
-<span class="sig-name descname"><span class="pre">MGGA_X_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">225</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M11</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">225</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">226</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_M11_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">226</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_M11_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF">
-<span class="sig-name descname"><span class="pre">MGGA_X_MBEEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">249</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MBEEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">249</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW">
-<span class="sig-name descname"><span class="pre">MGGA_X_MBEEFVDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">250</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MBEEFVDW</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">250</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MBEEFVDW" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00">
-<span class="sig-name descname"><span class="pre">MGGA_X_MK00</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">230</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MK00</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">230</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B">
-<span class="sig-name descname"><span class="pre">MGGA_X_MK00B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">243</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MK00B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">243</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MK00B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">227</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MN12_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">227</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN12_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L">
-<span class="sig-name descname"><span class="pre">MGGA_X_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">260</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MN15_L</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">260</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MN15_L" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_MODTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">245</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MODTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">245</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MODTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">221</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">221</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">222</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">222</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2">
-<span class="sig-name descname"><span class="pre">MGGA_X_MS2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">223</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MS2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">223</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MS2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS">
-<span class="sig-name descname"><span class="pre">MGGA_X_MVS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">257</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_MVS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">257</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_MVS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB">
-<span class="sig-name descname"><span class="pre">MGGA_X_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">213</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_PKZB</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">213</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_PKZB" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">212</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_REVTPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">212</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_REVTPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09">
-<span class="sig-name descname"><span class="pre">MGGA_X_RPP09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">209</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_RPP09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">209</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_RPP09" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN">
-<span class="sig-name descname"><span class="pre">MGGA_X_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">263</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_SCAN</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">263</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_SCAN" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH">
-<span class="sig-name descname"><span class="pre">MGGA_X_TAU_HCTH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">205</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TAU_HCTH</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">205</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TAU_HCTH" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09">
-<span class="sig-name descname"><span class="pre">MGGA_X_TB09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">208</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TB09</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">208</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TB09" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS">
-<span class="sig-name descname"><span class="pre">MGGA_X_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">202</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MGGA_X_TPSS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">202</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.MGGA_X_TPSS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_families">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_families</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L423-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_families</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L423-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_families" title="Link to this definition"></a></dt>
 <dd><p>List of strings with the libxc families.
 Note that XC_FAMILY if removed from the string e.g. XC_FAMILY_LDA becomes LDA.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.all_kinds">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_kinds</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L430-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_kinds</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L430-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.all_kinds" title="Link to this definition"></a></dt>
 <dd><p>List of strings with the libxc kinds.
 Also in this case, the string is obtained by remove the <a href="#id12"><span class="problematic" id="id13">XC_</span></a> prefix.
 XC_CORRELATION –&gt; CORRELATION.</p>
@@ -6127,80 +6130,80 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L488-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L488-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation,
 e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L494-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L494-L497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.info_dict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">info_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.info_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with metadata. see libxc_docs.json.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_c_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_c_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_c_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_c_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a correlation-only functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_gga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_gga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_gga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_gga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the hybrid + GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hyb_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_hyb_mgga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the hybrid + meta-GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_k_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_k_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_k_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_k_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a kinetic functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_lda_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lda_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lda_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_lda_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the LDA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_mgga_family</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_mgga_family" title="Link to this definition"></a></dt>
 <dd><p>True if this functional belongs to the meta-GGA family.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_x_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_x_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_x_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_x_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is an exchange-only functional.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_xc_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_xc_kind</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.is_xc_kind" title="Link to this definition"></a></dt>
 <dd><p>True if this is a exchange+correlation functional.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.libxcfunc.LibxcFunc.to_json">
-<span class="sig-name descname"><span class="pre">to_json</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L499-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_json</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L499-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.libxcfunc.LibxcFunc.to_json" title="Link to this definition"></a></dt>
 <dd><p>Get a JSON string representation of the LibxcFunc.</p>
 </dd></dl>
 
@@ -6213,7 +6216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 solids. Useful for predicting PDOS character from structural information.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolecularOrbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py#L17-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MolecularOrbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py#L17-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Represents the character of bands in a solid. The input is a chemical
 formula, since no structural characteristics are taken into account.</p>
@@ -6234,31 +6237,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.composition">
-<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">composition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.composition" title="Link to this definition"></a></dt>
 <dd><p>the composition as a dictionary. Ex: {‘Sr’: 1, ‘Ti’: 1, ‘O’, 3}</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elements" title="Link to this definition"></a></dt>
 <dd><p>the dictionary keys for the composition</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg">
-<span class="sig-name descname"><span class="pre">elec_neg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elec_neg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.elec_neg" title="Link to this definition"></a></dt>
 <dd><p>the maximum pairwise electronegativity difference</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos">
-<span class="sig-name descname"><span class="pre">aos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos" title="Link to this definition"></a></dt>
 <dd><p>the constituent atomic orbitals for each element as a dictionary</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges">
-<span class="sig-name descname"><span class="pre">band_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.band_edges" title="Link to this definition"></a></dt>
 <dd><p>dictionary containing the highest occupied molecular orbital (HOMO),
 lowest unoccupied molecular orbital (LUMO), and whether the material is predicted
 to be a metal</p>
@@ -6266,7 +6269,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list">
-<span class="sig-name descname"><span class="pre">aos_as_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aos_as_list</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py#L70-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.aos_as_list" title="Link to this definition"></a></dt>
 <dd><p>The orbitals energies in eV are represented as
 [[‘O’, ‘1s’, -18.758245], [‘O’, ‘2s’, -0.871362], [‘O’, ‘2p’, -0.338381]]
 Data is obtained from
@@ -6280,7 +6283,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity">
-<span class="sig-name descname"><span class="pre">max_electronegativity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py#L59-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_electronegativity</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py#L59-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.max_electronegativity" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>The maximum pairwise electronegativity difference.</p>
@@ -6290,7 +6293,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges">
-<span class="sig-name descname"><span class="pre">obtain_band_edges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/molecular_orbitals.py#L84-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obtain_band_edges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/molecular_orbitals.py#L84-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.molecular_orbitals.MolecularOrbitals.obtain_band_edges" title="Link to this definition"></a></dt>
 <dd><p>Fill up the atomic orbitals with available electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6307,7 +6310,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes that operate on points or vectors in 3D space.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L482-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagSymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L482-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><code class="xref py py-class docutils literal notranslate"><span class="pre">SymmOp</span></code></a></p>
 <p>Thin wrapper around SymmOp to extend it to support magnetic symmetry by including a time
 reversal operator. Magnetic symmetry is similar to conventional crystal symmetry, except
@@ -6329,20 +6332,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L632-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L632-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.as_xyzt_str">
-<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L625-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyzt_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L625-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.as_xyzt_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
 ‘-y+1/2, x+1/2, z+1/2, +1’, etc. Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L642-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L642-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6355,7 +6358,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L580-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation_and_time_reversal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L580-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_rotation_and_translation_and_time_reversal" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix, translation
 vector and time reversal operator.</p>
 <dl class="field-list simple">
@@ -6375,7 +6378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_symmop">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L567-L578"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_reversal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L567-L578"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_symmop" title="Link to this definition"></a></dt>
 <dd><p>Initialize a MagSymmOp from a SymmOp and time reversal operator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6392,7 +6395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.from_xyzt_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L604-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyzt_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyzt_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L604-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.from_xyzt_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyzt_str</strong> (<em>str</em>) – of the form ‘x, y, z, +1’, ‘-x, -y, z, -1’,
@@ -6406,7 +6409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.MagSymmOp.operate_magmom">
-<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L539-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L539-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.MagSymmOp.operate_magmom" title="Link to this definition"></a></dt>
 <dd><p>Apply time reversal operator on the magnetic moment. Note that
 magnetic moments transform as axial vectors, not polar vectors.</p>
 <p>See ‘Symmetry and magnetic structures’, Rodríguez-Carvajal and
@@ -6428,14 +6431,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L27-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmOp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">affine_transformation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L27-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A symmetry operation in Cartesian space. Consists of a rotation plus a
 translation. Implementation is as an affine transformation matrix of rank 4
 for efficiency. Read: <a class="reference external" href="http://wikipedia.org/wiki/Affine_transformation">http://wikipedia.org/wiki/Affine_transformation</a>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.affine_matrix">
-<span class="sig-name descname"><span class="pre">affine_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.affine_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">affine_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.affine_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 4x4 array representing the symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6462,7 +6465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.apply_rotation_only">
-<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L136-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_rotation_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L136-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.apply_rotation_only" title="Link to this definition"></a></dt>
 <dd><p>Vectors should only be operated by the rotation matrix and not the
 translation vector.</p>
 <dl class="field-list simple">
@@ -6474,7 +6477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L168-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L168-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related" title="Link to this definition"></a></dt>
 <dd><p>Check if two points are symmetrically related.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6495,7 +6498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors">
-<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L186-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_related_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">from_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L186-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.are_symmetrically_related_vectors" title="Link to this definition"></a></dt>
 <dd><p>Check if two vectors, or rather two vectors that connect two points
 each are symmetrically related. r_a and r_b give the change of unit
 cells. Two vectors are also considered symmetrically equivalent if starting
@@ -6528,20 +6531,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L418-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L418-L425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.as_xyz_str">
-<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L427-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_xyz_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L427-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.as_xyz_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-y+1/2, x+1/2, z+1/2’, etc.
 Only works for integer rotation matrices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_axis_angle_and_translation">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L248-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_axis_angle_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L248-L285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_axis_angle_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis plus translation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6562,7 +6565,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L470-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L470-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -6575,7 +6578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_origin_axis_angle">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L287-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_axis_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L287-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_origin_axis_angle" title="Link to this definition"></a></dt>
 <dd><p>Generate a SymmOp for a rotation about a given axis through an
 origin.</p>
 <dl class="field-list simple">
@@ -6597,7 +6600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_rotation_and_translation">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L81-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_rotation_and_translation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L81-L109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_rotation_and_translation" title="Link to this definition"></a></dt>
 <dd><p>Create a symmetry operation from a rotation matrix and a translation
 vector.</p>
 <dl class="field-list simple">
@@ -6616,7 +6619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.from_xyz_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L441-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_xyz_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xyz_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L441-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.from_xyz_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>xyz_str</strong> – string of the form ‘x, y, z’, ‘-x, -y, z’, ‘-2y+1/2, 3x+1/2, z-y+1/2’, etc.</p>
@@ -6629,13 +6632,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse of transformation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.inversion">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L384-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inversion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L384-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.inversion" title="Link to this definition"></a></dt>
 <dd><p>Inversion symmetry operation about axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6650,7 +6653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate">
-<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L111-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L111-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6664,7 +6667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.operate_multi">
-<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L123-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operate_multi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L123-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.operate_multi" title="Link to this definition"></a></dt>
 <dd><p>Apply the operation on a list of points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6678,7 +6681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.reflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L351-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L351-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.reflection" title="Link to this definition"></a></dt>
 <dd><p>Get reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6697,13 +6700,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotation_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotation_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotation_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotation_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 3x3 numpy.array representing the rotation matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.rotoreflection">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L400-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rotoreflection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L400-L416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.rotoreflection" title="Link to this definition"></a></dt>
 <dd><p>Get a roto-reflection symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6722,7 +6725,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.transform_tensor">
-<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py#L145-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py#L145-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.transform_tensor" title="Link to this definition"></a></dt>
 <dd><p>Apply rotation portion to a tensor. Note that tensor has to be in
 full form, not the Voigt form.</p>
 <dl class="field-list simple">
@@ -6737,7 +6740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.operations.SymmOp.translation_vector">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">translation_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.translation_vector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">translation_vector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/operations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.operations.SymmOp.translation_vector" title="Link to this definition"></a></dt>
 <dd><p>A rank 1 numpy.array of dim 3 representing the translation vector.</p>
 </dd></dl>
 
@@ -6749,7 +6752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes representing Element, Species (Element + oxidation state) and PeriodicTable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1477-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1479-L1483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><code class="xref py py-class docutils literal notranslate"><span class="pre">DummySpecies</span></code></a></p>
 <p>This maps the historical grammatically inaccurate DummySpecie to DummySpecies
 to maintain backwards compatibility.</p>
@@ -6772,14 +6775,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1300-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1302-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>A special specie for representing non-traditional elements or species. For
 example, representation of vacancies (charged or otherwise), or special
 sites, etc.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.oxi_state">
-<span class="sig-name descname"><span class="pre">oxi_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.oxi_state" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state associated with Species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6790,7 +6793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.Z" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned an atomic number equal to the hash
 number of the symbol. Obviously, it makes no sense whatsoever to use
 the atomic number of a Dummy specie for anything scientific. The purpose
@@ -6805,7 +6808,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.A" title="Link to this definition"></a></dt>
 <dd><p>Just as for Z, to get a DummySpecies to behave like an Element,
 it needs atomic mass number A (arbitrarily set to twice Z).</p>
 <dl class="field-list simple">
@@ -6817,7 +6820,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.X">
-<span class="sig-name descname"><span class="pre">X</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.X" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">X</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.X" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned a Pauling electronegativity of 0.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6843,7 +6846,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">A</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">A</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number of a DummySpecies.</p>
 <p>To behave like an ElementBase object (from which Species inherits),
 DummySpecies needs an atomic mass number. Consistent with the
@@ -6852,14 +6855,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>DummySpecies is always assigned a Pauling electronegativity of 0. The effect of
 this is that DummySpecies are always sorted in front of actual Species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Proton number of DummySpecies.</p>
 <p>DummySpecies is always assigned an atomic number equal to the hash of
 the symbol. This is necessary for the DummySpecies object to behave like
@@ -6868,13 +6871,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1448-L1456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1450-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1458-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1460-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6887,7 +6890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1420-L1446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1422-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Dummy from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6905,13 +6908,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state associated with DummySpecies.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.symbol" title="Link to this definition"></a></dt>
 <dd><p>Symbol for DummySpecies.</p>
 </dd></dl>
 
@@ -6919,7 +6922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L823-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L823-L949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.ElementBase" title="pymatgen.core.periodic_table.ElementBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ElementBase</span></code></a></p>
 <p>Enum representing an element in the periodic table.</p>
 <p>Basic immutable element object with all relevant properties.</p>
@@ -6934,7 +6937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Z" title="Link to this definition"></a></dt>
 <dd><p>Atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6945,7 +6948,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6956,7 +6959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.long_name">
-<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.long_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.long_name" title="Link to this definition"></a></dt>
 <dd><p>Long name for element. e.g. “Hydrogen”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6967,7 +6970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.A" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number (number of protons plus neutrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6978,7 +6981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_radius_calculated">
-<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_radius_calculated" title="Link to this definition"></a></dt>
 <dd><p>Calculated atomic radius for the element. This is the empirical value.
 Data is obtained from <a class="reference external" href="http://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">http://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>).</p>
 <dl class="field-list simple">
@@ -6990,7 +6993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.van_der_waals_radius">
-<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.van_der_waals_radius" title="Link to this definition"></a></dt>
 <dd><p>Van der Waals radius for the element. This is the empirical value determined
 from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental
 data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å.
@@ -7005,7 +7008,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mendeleev_no">
-<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mendeleev_no" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mendeleev_no" title="Link to this definition"></a></dt>
 <dd><p>Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale
 for crystal-structure maps. Solid State Communications, 51 (1), 31-34.</p>
 <dl class="field-list simple">
@@ -7017,7 +7020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electrical_resistivity">
-<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electrical_resistivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electrical_resistivity" title="Link to this definition"></a></dt>
 <dd><p>Electrical resistivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7028,7 +7031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.velocity_of_sound">
-<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.velocity_of_sound" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.velocity_of_sound" title="Link to this definition"></a></dt>
 <dd><p>Velocity of sound.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7039,7 +7042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.reflectivity">
-<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.reflectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.reflectivity" title="Link to this definition"></a></dt>
 <dd><p>Reflectivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7050,7 +7053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.refractive_index">
-<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.refractive_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.refractive_index" title="Link to this definition"></a></dt>
 <dd><p>Refractive index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7061,7 +7064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.poissons_ratio">
-<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.poissons_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.poissons_ratio" title="Link to this definition"></a></dt>
 <dd><p>Poisson’s ratio.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7072,7 +7075,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.molar_volume">
-<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.molar_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.molar_volume" title="Link to this definition"></a></dt>
 <dd><p>Molar volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7083,7 +7086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.electronic_structure">
-<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electronic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure. e.g. The electronic structure for Fe is represented
 as [Ar].3d6.4s2.</p>
 <dl class="field-list simple">
@@ -7095,7 +7098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals">
-<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals
 energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from
 <a class="reference external" href="https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations">https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations</a>.
@@ -7109,7 +7112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.atomic_orbitals_eV">
-<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.atomic_orbitals_eV" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Same as <cite>atomic_orbitals</cite> but energies are in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7120,7 +7123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Thermal conductivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7131,7 +7134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.boiling_point">
-<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.boiling_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.boiling_point" title="Link to this definition"></a></dt>
 <dd><p>Boiling point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7142,7 +7145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.melting_point">
-<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.melting_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.melting_point" title="Link to this definition"></a></dt>
 <dd><p>Melting point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7153,7 +7156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.critical_temperature">
-<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.critical_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.critical_temperature" title="Link to this definition"></a></dt>
 <dd><p>Critical temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7164,7 +7167,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.superconduction_temperature">
-<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.superconduction_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.superconduction_temperature" title="Link to this definition"></a></dt>
 <dd><p>Superconduction temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7175,7 +7178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.liquid_range">
-<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.liquid_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.liquid_range" title="Link to this definition"></a></dt>
 <dd><p>Liquid range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7186,7 +7189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.bulk_modulus">
-<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.bulk_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.bulk_modulus" title="Link to this definition"></a></dt>
 <dd><p>Bulk modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7197,7 +7200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.youngs_modulus">
-<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.youngs_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.youngs_modulus" title="Link to this definition"></a></dt>
 <dd><p>Young’s modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7208,7 +7211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.brinell_hardness">
-<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.brinell_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.brinell_hardness" title="Link to this definition"></a></dt>
 <dd><p>Brinell hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7219,7 +7222,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.rigidity_modulus">
-<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.rigidity_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.rigidity_modulus" title="Link to this definition"></a></dt>
 <dd><p>Rigidity modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7230,7 +7233,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.mineral_hardness">
-<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mineral_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.mineral_hardness" title="Link to this definition"></a></dt>
 <dd><p>Mineral hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7241,7 +7244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.vickers_hardness">
-<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.vickers_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.vickers_hardness" title="Link to this definition"></a></dt>
 <dd><p>Vicker’s hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7252,7 +7255,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.density_of_solid">
-<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.density_of_solid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.density_of_solid" title="Link to this definition"></a></dt>
 <dd><p>Density of solid phase.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7263,7 +7266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion">
-<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
 <dd><p>Coefficient of linear thermal expansion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7274,7 +7277,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ground_level">
-<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ground_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ground_level" title="Link to this definition"></a></dt>
 <dd><p>Ground level for element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7285,7 +7288,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.ionization_energies">
-<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ionization_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.ionization_energies" title="Link to this definition"></a></dt>
 <dd><p>List of ionization energies. First value is the first
 ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing!
 So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic
@@ -7299,609 +7302,609 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ac">
-<span class="sig-name descname"><span class="pre">Ac</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ac'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ac" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ac</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ac'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ac" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ag">
-<span class="sig-name descname"><span class="pre">Ag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ag'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ag</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ag'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ag" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Al">
-<span class="sig-name descname"><span class="pre">Al</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Al'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Al" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Al</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Al'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Al" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Am">
-<span class="sig-name descname"><span class="pre">Am</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Am'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Am" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Am</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Am'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Am" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ar">
-<span class="sig-name descname"><span class="pre">Ar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.As">
-<span class="sig-name descname"><span class="pre">As</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'As'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.As" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">As</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'As'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.As" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.At">
-<span class="sig-name descname"><span class="pre">At</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'At'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.At" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">At</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'At'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.At" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Au">
-<span class="sig-name descname"><span class="pre">Au</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Au'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Au" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Au</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Au'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Au" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.B">
-<span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'B'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.B" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'B'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.B" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ba">
-<span class="sig-name descname"><span class="pre">Ba</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ba'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ba" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ba</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ba'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ba" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Be">
-<span class="sig-name descname"><span class="pre">Be</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Be'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Be" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Be</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Be'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Be" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bh">
-<span class="sig-name descname"><span class="pre">Bh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bi">
-<span class="sig-name descname"><span class="pre">Bi</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bi'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bi</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bi'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Bk">
-<span class="sig-name descname"><span class="pre">Bk</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bk'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Bk</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Bk'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Bk" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Br">
-<span class="sig-name descname"><span class="pre">Br</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Br'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Br" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Br</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Br'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Br" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.C">
-<span class="sig-name descname"><span class="pre">C</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.C" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">C</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'C'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.C" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ca">
-<span class="sig-name descname"><span class="pre">Ca</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ca'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ca" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ca</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ca'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ca" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cd">
-<span class="sig-name descname"><span class="pre">Cd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ce">
-<span class="sig-name descname"><span class="pre">Ce</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ce'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ce</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ce'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ce" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cf">
-<span class="sig-name descname"><span class="pre">Cf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cl">
-<span class="sig-name descname"><span class="pre">Cl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cm">
-<span class="sig-name descname"><span class="pre">Cm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cn">
-<span class="sig-name descname"><span class="pre">Cn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Co">
-<span class="sig-name descname"><span class="pre">Co</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Co'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Co" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Co</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Co'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Co" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cr">
-<span class="sig-name descname"><span class="pre">Cr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cs">
-<span class="sig-name descname"><span class="pre">Cs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Cu">
-<span class="sig-name descname"><span class="pre">Cu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Cu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Cu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.D">
-<span class="sig-name descname"><span class="pre">D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'D'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.D" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">D</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'D'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.D" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Db">
-<span class="sig-name descname"><span class="pre">Db</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Db'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Db" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Db</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Db'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Db" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ds">
-<span class="sig-name descname"><span class="pre">Ds</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ds</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ds'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ds" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Dy">
-<span class="sig-name descname"><span class="pre">Dy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Dy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Dy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Dy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Dy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Dy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Er">
-<span class="sig-name descname"><span class="pre">Er</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Er'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Er" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Er</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Er'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Er" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Es">
-<span class="sig-name descname"><span class="pre">Es</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Es'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Es" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Es</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Es'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Es" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Eu">
-<span class="sig-name descname"><span class="pre">Eu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Eu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Eu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Eu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Eu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Eu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.F">
-<span class="sig-name descname"><span class="pre">F</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'F'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.F" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">F</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'F'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.F" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fe">
-<span class="sig-name descname"><span class="pre">Fe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fe" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fl">
-<span class="sig-name descname"><span class="pre">Fl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fm">
-<span class="sig-name descname"><span class="pre">Fm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Fr">
-<span class="sig-name descname"><span class="pre">Fr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Fr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Fr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Fr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ga">
-<span class="sig-name descname"><span class="pre">Ga</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ga'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ga" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ga</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ga'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ga" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Gd">
-<span class="sig-name descname"><span class="pre">Gd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Gd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Gd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Gd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Gd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ge">
-<span class="sig-name descname"><span class="pre">Ge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ge'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ge'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.H">
-<span class="sig-name descname"><span class="pre">H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'H'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.H" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">H</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'H'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.H" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.He">
-<span class="sig-name descname"><span class="pre">He</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'He'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.He" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">He</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'He'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.He" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hf">
-<span class="sig-name descname"><span class="pre">Hf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hg">
-<span class="sig-name descname"><span class="pre">Hg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ho">
-<span class="sig-name descname"><span class="pre">Ho</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ho'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ho" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ho</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ho'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ho" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Hs">
-<span class="sig-name descname"><span class="pre">Hs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Hs</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Hs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Hs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.I">
-<span class="sig-name descname"><span class="pre">I</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'I'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.I" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">I</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'I'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.I" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.In">
-<span class="sig-name descname"><span class="pre">In</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'In'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.In" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">In</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'In'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.In" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ir">
-<span class="sig-name descname"><span class="pre">Ir</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ir'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ir</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ir'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ir" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.K">
-<span class="sig-name descname"><span class="pre">K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'K'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.K" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">K</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'K'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.K" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Kr">
-<span class="sig-name descname"><span class="pre">Kr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Kr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Kr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Kr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Kr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Kr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.La">
-<span class="sig-name descname"><span class="pre">La</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'La'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.La" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">La</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'La'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.La" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Li">
-<span class="sig-name descname"><span class="pre">Li</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Li'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Li" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Li</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Li'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Li" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lr">
-<span class="sig-name descname"><span class="pre">Lr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lu">
-<span class="sig-name descname"><span class="pre">Lu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Lv">
-<span class="sig-name descname"><span class="pre">Lv</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lv'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Lv</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Lv'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Lv" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mc">
-<span class="sig-name descname"><span class="pre">Mc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Md">
-<span class="sig-name descname"><span class="pre">Md</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Md" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Md</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Md'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Md" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mg">
-<span class="sig-name descname"><span class="pre">Mg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mn">
-<span class="sig-name descname"><span class="pre">Mn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mo">
-<span class="sig-name descname"><span class="pre">Mo</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mo'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mo</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mo'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mo" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Mt">
-<span class="sig-name descname"><span class="pre">Mt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Mt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Mt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.N">
-<span class="sig-name descname"><span class="pre">N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'N'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.N" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">N</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'N'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.N" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Na">
-<span class="sig-name descname"><span class="pre">Na</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Na'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Na" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Na</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Na'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Na" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nb">
-<span class="sig-name descname"><span class="pre">Nb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nd">
-<span class="sig-name descname"><span class="pre">Nd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ne">
-<span class="sig-name descname"><span class="pre">Ne</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ne'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ne" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ne</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ne'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ne" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Nh">
-<span class="sig-name descname"><span class="pre">Nh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Nh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Nh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Nh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ni">
-<span class="sig-name descname"><span class="pre">Ni</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ni'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ni" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ni</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ni'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ni" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.No">
-<span class="sig-name descname"><span class="pre">No</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'No'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.No" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">No</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'No'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.No" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Np">
-<span class="sig-name descname"><span class="pre">Np</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Np'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Np" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Np</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Np'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Np" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.O">
-<span class="sig-name descname"><span class="pre">O</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.O" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">O</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.O" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Og">
-<span class="sig-name descname"><span class="pre">Og</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Og'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Og" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Og</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Og'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Og" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Os">
-<span class="sig-name descname"><span class="pre">Os</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Os'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Os" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Os</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Os'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Os" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.P">
-<span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'P'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.P" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'P'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.P" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pa">
-<span class="sig-name descname"><span class="pre">Pa</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pa'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pa" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pa</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pa'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pa" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pb">
-<span class="sig-name descname"><span class="pre">Pb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pd">
-<span class="sig-name descname"><span class="pre">Pd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pd</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pd'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pd" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pm">
-<span class="sig-name descname"><span class="pre">Pm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Po">
-<span class="sig-name descname"><span class="pre">Po</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Po'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Po" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Po</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Po'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Po" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pr">
-<span class="sig-name descname"><span class="pre">Pr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pt">
-<span class="sig-name descname"><span class="pre">Pt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pt</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pt'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pt" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Pu">
-<span class="sig-name descname"><span class="pre">Pu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Pu</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Pu'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Pu" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ra">
-<span class="sig-name descname"><span class="pre">Ra</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ra'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ra</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ra'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ra" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rb">
-<span class="sig-name descname"><span class="pre">Rb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Re">
-<span class="sig-name descname"><span class="pre">Re</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Re'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Re" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Re</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Re'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Re" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rf">
-<span class="sig-name descname"><span class="pre">Rf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rf</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rf" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rg">
-<span class="sig-name descname"><span class="pre">Rg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rh">
-<span class="sig-name descname"><span class="pre">Rh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rh</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rh'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rh" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Rn">
-<span class="sig-name descname"><span class="pre">Rn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Rn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Rn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ru">
-<span class="sig-name descname"><span class="pre">Ru</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ru'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ru" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ru</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ru'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ru" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.S">
-<span class="sig-name descname"><span class="pre">S</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.S" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">S</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.S" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sb">
-<span class="sig-name descname"><span class="pre">Sb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sc">
-<span class="sig-name descname"><span class="pre">Sc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Se">
-<span class="sig-name descname"><span class="pre">Se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Se'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Se" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Se</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Se'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Se" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sg">
-<span class="sig-name descname"><span class="pre">Sg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sg</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sg'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sg" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Si">
-<span class="sig-name descname"><span class="pre">Si</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Si'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Si" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Si</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Si'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Si" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sm">
-<span class="sig-name descname"><span class="pre">Sm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sn">
-<span class="sig-name descname"><span class="pre">Sn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Sr">
-<span class="sig-name descname"><span class="pre">Sr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Sr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Sr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Sr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.T">
-<span class="sig-name descname"><span class="pre">T</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.T" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">T</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.T" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ta">
-<span class="sig-name descname"><span class="pre">Ta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ta'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ta</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ta'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ta" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tb">
-<span class="sig-name descname"><span class="pre">Tb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tc">
-<span class="sig-name descname"><span class="pre">Tc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tc</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tc'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Te">
-<span class="sig-name descname"><span class="pre">Te</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Te'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Te" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Te</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Te'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Te" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Th">
-<span class="sig-name descname"><span class="pre">Th</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Th'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Th" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Th</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Th'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Th" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ti">
-<span class="sig-name descname"><span class="pre">Ti</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ti'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ti" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ti</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ti'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ti" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tl">
-<span class="sig-name descname"><span class="pre">Tl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tl</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tl'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tl" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Tm">
-<span class="sig-name descname"><span class="pre">Tm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Tm</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Tm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Tm" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Ts">
-<span class="sig-name descname"><span class="pre">Ts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ts'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ts" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Ts</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Ts'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Ts" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.U">
-<span class="sig-name descname"><span class="pre">U</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'U'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.U" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">U</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'U'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.U" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.V">
-<span class="sig-name descname"><span class="pre">V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'V'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.V" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">V</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'V'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.V" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.W">
-<span class="sig-name descname"><span class="pre">W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'W'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.W" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">W</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'W'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.W" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Xe">
-<span class="sig-name descname"><span class="pre">Xe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Xe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Xe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Xe</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Xe'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Xe" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Y">
-<span class="sig-name descname"><span class="pre">Y</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Y" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Y</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Y" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Yb">
-<span class="sig-name descname"><span class="pre">Yb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Yb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Yb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Yb</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Yb'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Yb" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zn">
-<span class="sig-name descname"><span class="pre">Zn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Zn</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zn'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zn" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Element.Zr">
-<span class="sig-name descname"><span class="pre">Zr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Zr</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Zr'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Element.Zr" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L39-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L39-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Element class defined without any enum values so it can be subclassed.</p>
 <p>This class is needed to get nested (as|from)_dict to work properly. All emmet classes that had
@@ -7920,7 +7923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.Z">
-<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.Z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.Z" title="Link to this definition"></a></dt>
 <dd><p>Atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7931,7 +7934,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7942,7 +7945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.long_name">
-<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.long_name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">long_name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.long_name" title="Link to this definition"></a></dt>
 <dd><p>Long name for element. e.g. “Hydrogen”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7953,7 +7956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.A">
-<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.A" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">A</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.A" title="Link to this definition"></a></dt>
 <dd><p>Atomic mass number (number of protons plus neutrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -7964,7 +7967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated">
-<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_radius_calculated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius_calculated" title="Link to this definition"></a></dt>
 <dd><p>Calculated atomic radius for the element. This is the empirical value.
 Data is obtained from <a class="reference external" href="http://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page">http://wikipedia.org/wiki/Atomic_radii_of_the_elements_(data_page</a>).</p>
 <dl class="field-list simple">
@@ -7976,7 +7979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.van_der_waals_radius">
-<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_der_waals_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.van_der_waals_radius" title="Link to this definition"></a></dt>
 <dd><p>Van der Waals radius for the element. This is the empirical value determined
 from critical reviews of X-ray diffraction, gas kinetic collision cross-section, and other experimental
 data by Bondi and later workers. The uncertainty in these values is on the order of 0.1 Å.
@@ -7991,7 +7994,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mendeleev_no">
-<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mendeleev_no</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mendeleev_no" title="Link to this definition"></a></dt>
 <dd><p>Mendeleev number from definition given by Pettifor, D. G. (1984). A chemical scale
 for crystal-structure maps. Solid State Communications, 51 (1), 31-34.</p>
 <dl class="field-list simple">
@@ -8003,7 +8006,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electrical_resistivity">
-<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrical_resistivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electrical_resistivity" title="Link to this definition"></a></dt>
 <dd><p>Electrical resistivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8014,7 +8017,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.velocity_of_sound">
-<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocity_of_sound</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.velocity_of_sound" title="Link to this definition"></a></dt>
 <dd><p>Velocity of sound.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8025,7 +8028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.reflectivity">
-<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.reflectivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reflectivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.reflectivity" title="Link to this definition"></a></dt>
 <dd><p>Reflectivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8036,7 +8039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.refractive_index">
-<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.refractive_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refractive_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.refractive_index" title="Link to this definition"></a></dt>
 <dd><p>Refractive index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8047,7 +8050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.poissons_ratio">
-<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">poissons_ratio</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.poissons_ratio" title="Link to this definition"></a></dt>
 <dd><p>Poisson’s ratio.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8058,7 +8061,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.molar_volume">
-<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.molar_volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molar_volume</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.molar_volume" title="Link to this definition"></a></dt>
 <dd><p>Molar volume.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8069,7 +8072,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electronic_structure">
-<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure. e.g. The electronic structure for Fe is represented
 as [Ar].3d6.4s2.</p>
 <dl class="field-list simple">
@@ -8081,7 +8084,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals">
-<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Energy of the atomic orbitals as a dict. e.g. The orbitals
 energies in Hartree are represented as {‘1s’: -1.0, ‘2s’: -0.1}. Data is obtained from
 <a class="reference external" href="https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations">https://www.nist.gov/pml/data/atomic-reference-data-electronic-structure-calculations</a>.
@@ -8095,7 +8098,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV">
-<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_orbitals_eV" title="Link to this definition"></a></dt>
 <dd><p>Atomic Orbitals. Same as <cite>atomic_orbitals</cite> but energies are in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8106,7 +8109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.thermal_conductivity">
-<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Thermal conductivity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8117,7 +8120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.boiling_point">
-<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.boiling_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">boiling_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.boiling_point" title="Link to this definition"></a></dt>
 <dd><p>Boiling point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8128,7 +8131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.melting_point">
-<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.melting_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">melting_point</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.melting_point" title="Link to this definition"></a></dt>
 <dd><p>Melting point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8139,7 +8142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.critical_temperature">
-<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">critical_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.critical_temperature" title="Link to this definition"></a></dt>
 <dd><p>Critical temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8150,7 +8153,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.superconduction_temperature">
-<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">superconduction_temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.superconduction_temperature" title="Link to this definition"></a></dt>
 <dd><p>Superconduction temperature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8161,7 +8164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.liquid_range">
-<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.liquid_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">liquid_range</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.liquid_range" title="Link to this definition"></a></dt>
 <dd><p>Liquid range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8172,7 +8175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.bulk_modulus">
-<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.bulk_modulus" title="Link to this definition"></a></dt>
 <dd><p>Bulk modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8183,7 +8186,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.youngs_modulus">
-<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">youngs_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.youngs_modulus" title="Link to this definition"></a></dt>
 <dd><p>Young’s modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8194,7 +8197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.brinell_hardness">
-<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">brinell_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.brinell_hardness" title="Link to this definition"></a></dt>
 <dd><p>Brinell hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8205,7 +8208,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.rigidity_modulus">
-<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rigidity_modulus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.rigidity_modulus" title="Link to this definition"></a></dt>
 <dd><p>Rigidity modulus.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8216,7 +8219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.mineral_hardness">
-<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mineral_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.mineral_hardness" title="Link to this definition"></a></dt>
 <dd><p>Mineral hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8227,7 +8230,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.vickers_hardness">
-<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vickers_hardness</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.vickers_hardness" title="Link to this definition"></a></dt>
 <dd><p>Vicker’s hardness.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8238,7 +8241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.density_of_solid">
-<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">density_of_solid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.density_of_solid" title="Link to this definition"></a></dt>
 <dd><p>Density of solid phase.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8249,7 +8252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion">
-<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficient_of_linear_thermal_expansion</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.coefficient_of_linear_thermal_expansion" title="Link to this definition"></a></dt>
 <dd><p>Coefficient of linear thermal expansion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8260,7 +8263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_level">
-<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ground_level</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_level" title="Link to this definition"></a></dt>
 <dd><p>Ground level for element.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8271,7 +8274,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energies">
-<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionization_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energies" title="Link to this definition"></a></dt>
 <dd><p>List of ionization energies. First value is the first
 ionization energy, second is the second ionization energy, etc. Note that this is zero-based indexing!
 So Element.ionization_energies[0] refer to the 1st ionization energy. Values are from the NIST Atomic
@@ -8285,34 +8288,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.X">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.X" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">X</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.X" title="Link to this definition"></a></dt>
 <dd><p>Pauling electronegativity of element. Note that if an element does not
 have an Pauling electronegativity, a NaN float is returned.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'element'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;module'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L789-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'element'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;module'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'&#64;class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L789-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The atomic mass of the element in amu.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_mass_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_mass_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_mass_number" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: The atomic mass of the element in amu.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_orbitals_eV</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>The LDA energies in eV for neutral atoms, by orbital.</p>
 <p>This property contains the same info as <cite>self.atomic_orbitals</cite>,
 but uses eV for units, per matsci issue <a class="reference external" href="https://matsci.org/t/unit-of-atomic-orbitals-energy/54325">https://matsci.org/t/unit-of-atomic-orbitals-energy/54325</a>
@@ -8322,7 +8325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.atomic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.atomic_radius" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float | None: The atomic radius of the element in Ångstroms. Can be None for
 some elements like noble gases.</p>
@@ -8330,7 +8333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_anionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_anionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_anionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_anionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average anionic radius for element (with units). The average is
 taken over all negative oxidation states of the element for which
 data is present.</p>
@@ -8338,7 +8341,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_cationic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_cationic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_cationic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_cationic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average cationic radius for element (with units). The average is
 taken over all positive oxidation states of the element for which
 data is present.</p>
@@ -8346,45 +8349,45 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.average_ionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">average_ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.average_ionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Average ionic radius for element (with units). The average is taken
 over all oxidation states of the element for which data is present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.block">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.block" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.block" title="Link to this definition"></a></dt>
 <dd><p>The block character “s, p, d, f”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.common_oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">common_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">common_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.common_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of common oxidation states.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.data" title="Link to this definition"></a></dt>
 <dd><p>Dict of data for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.electron_affinity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_affinity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_affinity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.electron_affinity" title="Link to this definition"></a></dt>
 <dd><p>The amount of energy released when an electron is attached to a neutral atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure as string, with only valence electrons.
 e.g. The electronic structure for Fe is represented as ‘[Ar].3d6.4s2’.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_Z">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Z</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L533-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Z</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">Z</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">A</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L533-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_Z" title="Link to this definition"></a></dt>
 <dd><p>Get an element from an atomic number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8401,13 +8404,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L793-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L793-L796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_name">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L551-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L551-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_name" title="Link to this definition"></a></dt>
 <dd><p>Get an element from its long name.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8421,7 +8424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.from_row_and_group">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_row_and_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L571-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_row_and_group</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L571-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.from_row_and_group" title="Link to this definition"></a></dt>
 <dd><p>Get an element from a row and group number.</p>
 <p>Important Note: For lanthanoids and actinoids, the row number must
 be 8 and 9, respectively, and the group number must be
@@ -8448,7 +8451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.full_electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.full_electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Full electronic structure as tuple.
 e.g. The electronic structure for Fe is represented as:
 [(1, “s”, 2), (2, “s”, 2), (2, “p”, 6), (3, “s”, 2), (3, “p”, 6),
@@ -8457,131 +8460,131 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_state_term_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_state_term_symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ground_state_term_symbol" title="Link to this definition"></a></dt>
 <dd><p>Ground state term symbol.
 Selected based on Hund’s Rule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.group">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.group" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">group</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.group" title="Link to this definition"></a></dt>
 <dd><p>The periodic table group of the element.
 Note: For lanthanoids and actinoids, the group is always 3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icsd_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icsd_oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.icsd_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of all oxidation states with at least 10 instances in
 ICSD database AND at least 1% of entries for that element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionic_radii">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionic_radii" title="Link to this definition"></a></dt>
 <dd><p>All ionic radii of the element as a dict of
 {oxidation state: ionic radii}. Radii are given in angstrom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.ionization_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionization_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionization_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.ionization_energy" title="Link to this definition"></a></dt>
 <dd><p>First ionization energy of element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_actinoid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_actinoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_actinoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_actinoid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a actinoid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkali">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkali</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkali" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkali</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkali" title="Link to this definition"></a></dt>
 <dd><p>True if element is an alkali metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_alkaline">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkaline</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_alkaline</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_alkaline" title="Link to this definition"></a></dt>
 <dd><p>True if element is an alkaline earth metal (group II).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_chalcogen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_chalcogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_chalcogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_chalcogen" title="Link to this definition"></a></dt>
 <dd><p>True if element is a chalcogen.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_halogen">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_halogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_halogen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_halogen</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_halogen" title="Link to this definition"></a></dt>
 <dd><p>True if element is a halogen.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_lanthanoid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lanthanoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_lanthanoid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_lanthanoid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a lanthanoid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metal" title="Link to this definition"></a></dt>
 <dd><p>True if is a metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_metalloid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metalloid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metalloid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_metalloid" title="Link to this definition"></a></dt>
 <dd><p>True if element is a metalloid.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_noble_gas">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_noble_gas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_noble_gas</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_noble_gas" title="Link to this definition"></a></dt>
 <dd><p>True if element is noble gas.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_post_transition_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_post_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_post_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_post_transition_metal" title="Link to this definition"></a></dt>
 <dd><p>True if element is a post-transition or poor metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_quadrupolar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_quadrupolar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_quadrupolar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_quadrupolar" title="Link to this definition"></a></dt>
 <dd><p>Check if this element can be quadrupolar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_radioactive">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_radioactive</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_radioactive</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_radioactive" title="Link to this definition"></a></dt>
 <dd><p>True if element is radioactive.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_rare_earth">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth" title="Link to this definition"></a></dt>
 <dd><p>True if element is a rare earth element, including Lanthanides (La)
 series, Actinides (Ac) series, Scandium (Sc) and Yttrium (Y).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth_metal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_rare_earth_metal</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_rare_earth_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_transition_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_transition_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_transition_metal" title="Link to this definition"></a></dt>
 <dd><p>True if element is a transition metal.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.is_valid_symbol">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L608-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L608-L618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.is_valid_symbol" title="Link to this definition"></a></dt>
 <dd><p>Check if symbol (e.g., “H”) is a valid element symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8598,7 +8601,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.iupac_ordering">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">iupac_ordering</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.iupac_ordering" title="Link to this definition"></a></dt>
 <dd><p>Ordering according to Table VI of “Nomenclature of Inorganic Chemistry
 (IUPAC Recommendations 2005)”. This ordering effectively follows the
 groups and rows of the periodic table, except the Lanthanides, Actinides
@@ -8607,38 +8610,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.max_oxidation_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.max_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Maximum oxidation state for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.min_oxidation_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">min_oxidation_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.min_oxidation_state" title="Link to this definition"></a></dt>
 <dd><p>Minimum oxidation state for element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmr_quadrupole_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nmr_quadrupole_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.nmr_quadrupole_moment" title="Link to this definition"></a></dt>
 <dd><p>A dictionary the nuclear electric quadrupole moment in units of
 e*millibarns for various isotopes.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.number" title="Link to this definition"></a></dt>
 <dd><p>Alternative attribute for atomic number Z.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.oxidation_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxidation_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Tuple of all known oxidation states.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.print_periodic_table">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">print_periodic_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L798-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">print_periodic_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L798-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.print_periodic_table" title="Link to this definition"></a></dt>
 <dd><p>A pretty ASCII printer for the periodic table, based on some
 filter_function.</p>
 <dl class="field-list simple">
@@ -8653,7 +8656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.row">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">row</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.row" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">row</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.row" title="Link to this definition"></a></dt>
 <dd><p>The periodic table row of the element.
 Note: For lanthanoids and actinoids, the row is always 6 or 7,
 respectively.</p>
@@ -8661,14 +8664,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.term_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">term_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.term_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">term_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.term_symbols" title="Link to this definition"></a></dt>
 <dd><p>All possible Russell-Saunders term symbol of the Element.
 eg. L = 1, n_e = 2 (s2) returns [[‘1D2’], [‘3P0’, ‘3P1’, ‘3P2’], [‘1S0’]].</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementBase.valence">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.valence" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementBase.valence" title="Link to this definition"></a></dt>
 <dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
 obtained from full electron config.</p>
 </dd></dl>
@@ -8677,104 +8680,104 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1539-L1560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1541-L1562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum for element types.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.actinoid">
-<span class="sig-name descname"><span class="pre">actinoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'actinoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.actinoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actinoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'actinoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.actinoid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkali">
-<span class="sig-name descname"><span class="pre">alkali</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkali'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkali" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alkali</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkali'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkali" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.alkaline">
-<span class="sig-name descname"><span class="pre">alkaline</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkaline'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkaline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alkaline</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'alkaline'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.alkaline" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.chalcogen">
-<span class="sig-name descname"><span class="pre">chalcogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'chalcogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.chalcogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chalcogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'chalcogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.chalcogen" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.d_block">
-<span class="sig-name descname"><span class="pre">d_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.d_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'d-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.d_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.f_block">
-<span class="sig-name descname"><span class="pre">f_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'f-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.f_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'f-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.f_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.halogen">
-<span class="sig-name descname"><span class="pre">halogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'halogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.halogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">halogen</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'halogen'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.halogen" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.lanthanoid">
-<span class="sig-name descname"><span class="pre">lanthanoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lanthanoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.lanthanoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lanthanoid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lanthanoid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.lanthanoid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metal">
-<span class="sig-name descname"><span class="pre">metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.metalloid">
-<span class="sig-name descname"><span class="pre">metalloid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metalloid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metalloid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metalloid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'metalloid'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.metalloid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.noble_gas">
-<span class="sig-name descname"><span class="pre">noble_gas</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'noble_gas'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.noble_gas" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">noble_gas</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'noble_gas'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.noble_gas" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.p_block">
-<span class="sig-name descname"><span class="pre">p_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'p-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.p_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'p-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.p_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.post_transition_metal">
-<span class="sig-name descname"><span class="pre">post_transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'post_transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">post_transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'post_transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.post_transition_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.quadrupolar">
-<span class="sig-name descname"><span class="pre">quadrupolar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'quadrupolar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.quadrupolar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quadrupolar</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'quadrupolar'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.quadrupolar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.radioactive">
-<span class="sig-name descname"><span class="pre">radioactive</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'radioactive'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.radioactive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radioactive</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'radioactive'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.radioactive" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.rare_earth_metal">
-<span class="sig-name descname"><span class="pre">rare_earth_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'rare_earth_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rare_earth_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'rare_earth_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.rare_earth_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.s_block">
-<span class="sig-name descname"><span class="pre">s_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.s_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s_block</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'s-block'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.s_block" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType.transition_metal">
-<span class="sig-name descname"><span class="pre">transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.transition_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transition_metal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'transition_metal'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType.transition_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Specie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1470-L1474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1472-L1476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>This maps the historical grammatically inaccurate Specie to Species
 to maintain backwards compatibility.</p>
@@ -8796,7 +8799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L952-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L952-L1299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>An extension of Element with optional oxidation state and spin. Properties associated
 with Species should be “idealized” values, not calculated values. For example,
@@ -8819,30 +8822,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.STRING_MODE">
-<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUPERSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.STRING_MODE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUPERSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.STRING_MODE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1278-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1280-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-able dictionary representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Electronic structure as tuple. Not implemented for Species as of now.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.element" title="Link to this definition"></a></dt>
 <dd><p>Underlying element object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1288-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1290-L1299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -8855,7 +8858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1115-L1156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1115-L1156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Species from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8873,13 +8876,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.full_electronic_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.full_electronic_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">full_electronic_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.full_electronic_structure" title="Link to this definition"></a></dt>
 <dd><p>Full electronic structure as tuple. Not implemented for Species as of now.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_crystal_field_spin">
-<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1223-L1276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1224-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
 <dd><p>Calculate the crystal field spin based on coordination and spin
 configuration. Only works for transition metal species.</p>
 <dl class="field-list simple">
@@ -8906,7 +8909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment">
-<span class="sig-name descname"><span class="pre">get_nmr_quadrupole_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isotope</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1168-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nmr_quadrupole_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isotope</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1168-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_nmr_quadrupole_moment" title="Link to this definition"></a></dt>
 <dd><p>Get the nuclear electric quadrupole moment in units of e * millibarns.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8918,7 +8921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_shannon_radius">
-<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1189-L1221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1189-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
 <dd><p>Get the local environment specific ionic radius for species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8941,31 +8944,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.ionic_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.ionic_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ionic_radius</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.ionic_radius" title="Link to this definition"></a></dt>
 <dd><p>Ionic radius of specie. Returns None if data is not present.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.oxi_state">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.oxi_state" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oxi_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.oxi_state" title="Link to this definition"></a></dt>
 <dd><p>Oxidation state of Species.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.spin" title="Link to this definition"></a></dt>
 <dd><p>Spin of Species.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py#L1158-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1158-L1166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>String without properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.valence">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.valence" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.nan</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.valence" title="Link to this definition"></a></dt>
 <dd><p>Valence subshell angular moment (L) and number of valence e- (v_e),
 obtained from full electron config. Not implemented for Species as of now.</p>
 </dd></dl>
@@ -8974,7 +8977,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.get_el_sp">
-<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.get_el_sp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_el_sp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.get_el_sp" title="Link to this definition"></a></dt>
 <dd><p>Utility method to get an Element, Species or DummySpecies from any input.</p>
 <p>If obj is in itself an element or a specie, it is returned automatically.
 If obj is an int or a string representing an integer, the Element with the
@@ -9010,7 +9013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes representing non-periodic and periodic sites.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L287-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicSite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L287-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extension of generic Site object to periodic systems.
 PeriodicSite includes a lattice system.</p>
@@ -9050,13 +9053,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.a" title="Link to this definition"></a></dt>
 <dd><p>Fractional a coordinate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L579-L607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L579-L607"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of PeriodicSite.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9068,25 +9071,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.b" title="Link to this definition"></a></dt>
 <dd><p>Fractional b coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.c" title="Link to this definition"></a></dt>
 <dd><p>Fractional c coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.coords" title="Link to this definition"></a></dt>
 <dd><p>Cartesian coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L560-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L560-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two sites assuming periodic boundary conditions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9109,7 +9112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image">
-<span class="sig-name descname"><span class="pre">distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L535-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_and_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L535-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image" title="Link to this definition"></a></dt>
 <dd><p>Get distance and instance between two sites assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the j image nearest to the i atom and returns the distance and
@@ -9141,7 +9144,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords">
-<span class="sig-name descname"><span class="pre">distance_and_image_from_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L509-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_and_image_from_frac_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L509-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.distance_and_image_from_frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site and a fractional coordinate assuming
 periodic boundary conditions. If the index jimage of two sites atom j
 is not specified it selects the j image nearest to the i atom and
@@ -9174,13 +9177,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L609-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L609-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create PeriodicSite from dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9199,7 +9202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.is_periodic_image">
-<span class="sig-name descname"><span class="pre">is_periodic_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L484-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_periodic_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L484-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.is_periodic_image" title="Link to this definition"></a></dt>
 <dd><p>Check if sites are periodic images of each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9221,31 +9224,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice associated with PeriodicSite.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.to_unit_cell">
-<span class="sig-name descname"><span class="pre">to_unit_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L476-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_unit_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L476-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.to_unit_cell" title="Link to this definition"></a></dt>
 <dd><p>Move frac coords to within the unit cell.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.x">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.x" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.x" title="Link to this definition"></a></dt>
 <dd><p>Cartesian x coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.y">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.y" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.y" title="Link to this definition"></a></dt>
 <dd><p>Cartesian y coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.PeriodicSite.z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.PeriodicSite.z" title="Link to this definition"></a></dt>
 <dd><p>Cartesian z coordinate.</p>
 </dd></dl>
 
@@ -9253,7 +9256,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L26-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">skip_checks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L26-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A generalized <em>non-periodic</em> site. This is essentially a composition
 at a point in space, with some optional properties associated with it. A
@@ -9289,13 +9292,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L243-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L243-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation for Site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L191-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L191-L200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between two sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9312,7 +9315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.distance_from_point">
-<span class="sig-name descname"><span class="pre">distance_from_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L202-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance_from_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance_from_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L202-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.distance_from_point" title="Link to this definition"></a></dt>
 <dd><p>Get distance between the site and a point in space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9329,31 +9332,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py#L267-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py#L267-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create Site from dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.is_ordered">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.is_ordered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.is_ordered" title="Link to this definition"></a></dt>
 <dd><p>True if site is an ordered site, i.e., with a single species with
 occupancy 1.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.label" title="Link to this definition"></a></dt>
 <dd><p>Site label.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.position_atol">
-<span class="sig-name descname"><span class="pre">position_atol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.position_atol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">position_atol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1e-05</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.position_atol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.specie" title="Link to this definition"></a></dt>
 <dd><p>The Species/Element at the site. Only works for ordered sites. Otherwise
 an AttributeError is raised. Use this property sparingly. Robust
 design should make use of the property species instead. Note that the
@@ -9368,31 +9371,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species" title="Link to this definition"></a></dt>
 <dd><p>The species on the site as a composition, e.g. Fe0.5Mn0.5.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.species_string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.species_string" title="Link to this definition"></a></dt>
 <dd><p>String representation of species on the site.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.x">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.x" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">x</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.x" title="Link to this definition"></a></dt>
 <dd><p>Cartesian x coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.y">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.y" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">y</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.y" title="Link to this definition"></a></dt>
 <dd><p>Cartesian y coordinate.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.sites.Site.z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/sites.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.sites.Site.z" title="Link to this definition"></a></dt>
 <dd><p>Cartesian z coordinate.</p>
 </dd></dl>
 
@@ -9405,7 +9408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 x y value pairs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L37-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L37-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base class for any type of XAS, essentially just x, y values. Examples
 include XRD patterns, XANES, EXAFS, NMR, DOS, etc.</p>
@@ -9430,17 +9433,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'x'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'x'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'y'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L226-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L226-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.copy" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>Copy of Spectrum object.</p>
@@ -9450,7 +9453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L213-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L213-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get an interpolated y value for a particular x value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9464,7 +9467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'max'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'max'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L160-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'max'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'max'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L160-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the spectrum with respect to the sum of intensity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9480,7 +9483,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.Spectrum.smear">
-<span class="sig-name descname"><span class="pre">smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gaussian'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lorentzian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gaussian'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L182-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.smear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gaussian'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'lorentzian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gaussian'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L182-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.Spectrum.smear" title="Link to this definition"></a></dt>
 <dd><p>Apply Gaussian/Lorentzian smearing to spectrum y value.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9497,7 +9500,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.spectrum.lorentzian">
-<span class="sig-name descname"><span class="pre">lorentzian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/spectrum.py#L23-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.lorentzian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lorentzian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/spectrum.py#L23-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.spectrum.lorentzian" title="Link to this definition"></a></dt>
 <dd><p>The Lorentzian smearing function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9521,7 +9524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 IMolecule and IStructure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3166-L3836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3189-L3859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Molecule object without periodicity. Essentially a
 sequence of sites. IMolecule is made to be immutable so that they can
@@ -9563,13 +9566,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3465-L3480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3488-L3503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.break_bond">
-<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3376-L3412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3399-L3435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
 <dd><p>Get two molecules based on breaking the bond between atoms
 at index ind1 and ind2.</p>
 <dl class="field-list simple">
@@ -9593,19 +9596,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.center_of_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.center_of_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.center_of_mass" title="Link to this definition"></a></dt>
 <dd><p>Center of mass of molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge of molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3318-L3324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3341-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9616,7 +9619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3482-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3505-L3519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Molecule object from a dict representation created using as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9630,7 +9633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3799-L3836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3822-L3859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a file. Supported formats include xyz,
 gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and
 pymatgen’s JSON-serialized molecules. Using openbabel,
@@ -9648,7 +9651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3326-L3374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3349-L3397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a Molecule from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9677,7 +9680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3752-L3797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3775-L3820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the molecule from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9698,7 +9701,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_boxed_structure">
-<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3557-L3676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3580-L3699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
 <dd><p>Create a Structure from a Molecule by putting the Molecule in the
 center of a orthorhombic box. Useful for creating Structure for
 calculating molecules using periodic codes.</p>
@@ -9735,7 +9738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_centered_molecule">
-<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3678-L3695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3701-L3718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a Molecule centered at the center of mass.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9746,7 +9749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_covalent_bonds">
-<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3414-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3437-L3451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
 <dd><p>Determine the covalent bonds in a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9761,7 +9764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3498-L3508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3521-L3531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9778,7 +9781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3527-L3539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3550-L3562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -9796,7 +9799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3541-L3555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3564-L3578"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -9815,7 +9818,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3510-L3525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3533-L3548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9832,25 +9835,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3430-L3463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3453-L3486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.nelectrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.nelectrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons in the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.spin_multiplicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.spin_multiplicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.spin_multiplicity" title="Link to this definition"></a></dt>
 <dd><p>Spin multiplicity of molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3697-L3750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3720-L3773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
 <dd><p>Outputs the molecule to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9882,7 +9885,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L972-L3163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L973-L3186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Structure object with periodicity. Essentially a sequence
 of PeriodicSites having a common lattice. IStructure is made to be
@@ -9938,13 +9941,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.CellType">
-<span class="sig-name descname"><span class="pre">CellType</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.CellType" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CellType</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.CellType" title="Link to this definition"></a></dt>
 <dd><p>alias of <code class="xref py py-obj docutils literal notranslate"><span class="pre">Literal</span></code>[‘primitive’, ‘conventional’]</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2784-L2808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2785-L2809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Create a Pandas DataFrame of the sites.
 Structure-level attributes are stored in DataFrame.attrs.</p>
 <p class="rubric">Example</p>
@@ -9955,7 +9958,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2734-L2782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2735-L2783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9982,13 +9985,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.charge" title="Link to this definition"></a></dt>
 <dd><p>Overall charge of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2271-L2331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2272-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the structure, with options to add
 site properties.</p>
 <dl class="field-list simple">
@@ -10017,26 +10020,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.density" title="Link to this definition"></a></dt>
 <dd><p>The density in units of g/cm^3.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.distance_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.distance_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.distance_matrix" title="Link to this definition"></a></dt>
 <dd><p>The distance matrix between all sites in the structure. For
 periodic structures, this should return the nearest image distance.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>Fractional coordinates as a Nx3 numpy array.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2810-L2834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2811-L2835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Structure from a dict representation of Structure
 created using as_dict().</p>
 <dl class="field-list simple">
@@ -10054,7 +10057,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3024-L3114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3047-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a file. For example, anything ending in
 a “cif” is assumed to be a Crystallographic Information Format file.
 Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT,
@@ -10077,9 +10080,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_id">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2941-L2961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
+<dd><p>Load a structure file based on an id, usually from an online source.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>id</strong> – The id associated with the structure. E.g., the Materials Project id.</p></li>
+<li><p><strong>source</strong> – Source of the data. Defaults to “Materials Project”.</p></li>
+<li><p><strong>**kwargs</strong> – Pass-through to any API calls.</p></li>
+</ul>
+</dd>
+</dl>
+</dd></dl>
+
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_magnetic_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1341-L1443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1342-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a magnetic spacegroup. Note that only
 symmetrically distinct species, coords and magmoms should be provided.]
 All equivalent sites are generated from the spacegroup operations.</p>
@@ -10138,7 +10156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1183-L1239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1184-L1240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a IStructure from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10169,7 +10187,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1241-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1242-L1340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a spacegroup. Note that only symmetrically
 distinct species and coords should be provided. All equivalent sites
 are generated from the spacegroup operations.</p>
@@ -10220,7 +10238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2940-L3022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2963-L3045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10246,7 +10264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors">
-<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1951-L2037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1952-L2038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10295,12 +10313,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_py">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2039-L2113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2040-L2114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10345,7 +10363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1573-L1591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1574-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the jimage nearest to the i atom and returns the distance and
@@ -10369,7 +10387,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2449-L2478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2450-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a set of sites indexes.</p>
 <p>A minimum of 3 sites are required. If more than 3 sites are given
 the best plane that minimises the distance to all points will be
@@ -10397,7 +10415,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1734-L1794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1735-L1795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Get neighbor lists using numpy array representations without constructing
 Neighbor objects. If the cython extension is installed, this method will
 be orders of magnitude faster than <cite>get_all_neighbors_old</cite> and 2-3x faster
@@ -10435,7 +10453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1641-L1662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1642-L1663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10457,7 +10475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2198-L2224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2199-L2225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -10481,12 +10499,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_orderings">
-<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2686-L2732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2687-L2733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
 <dd><p>Get list of orderings for a disordered structure. If structure
 does not contain disorder, the default structure is returned.</p>
 <dl class="field-list simple">
@@ -10512,7 +10530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_primitive_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2480-L2684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2481-L2685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
 <dd><p>Find a smaller unit cell than the input. Sometimes it doesn’t
 find the smallest possible one, so this method is recursively called
 until it is unable to find a smaller cell.</p>
@@ -10541,7 +10559,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_reduced_structure">
-<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2241-L2269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2242-L2270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a reduced structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10559,7 +10577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1593-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1594-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from the point, including a site (if any)
 sitting on the point itself. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -10592,7 +10610,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2226-L2239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2227-L2240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -10611,7 +10629,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_space_group_info">
-<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1510-L1535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1511-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup of a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10637,7 +10655,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetric_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1796-L1949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1797-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are
 grouped by symmetry. The returned values are a tuple of numpy arrays
 (center_indices, points_indices, offset_vectors, distances, symmetry_indices).
@@ -10686,7 +10704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2333-L2447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2334-L2448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
 <dd><p>Interpolate between this structure and end_structure. Useful for
 construction of NEB inputs. To obtain useful results, the cell setting
 and order of sites must consistent across the start and end structures.</p>
@@ -10727,19 +10745,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.is_3d_periodic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.is_3d_periodic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_3d_periodic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.is_3d_periodic" title="Link to this definition"></a></dt>
 <dd><p>Whether the Lattice is periodic in all directions.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.matches">
-<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1537-L1561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1538-L1562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
 <dd><p>Check whether this structure is similar to another structure.
 Basically a convenience method to call structure matching.</p>
 <dl class="field-list simple">
@@ -10763,20 +10781,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.pbc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.pbc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pbc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">PbcLike</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.pbc" title="Link to this definition"></a></dt>
 <dd><p>The periodicity of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.properties" title="Link to this definition"></a></dt>
 <dd><p>Properties associated with the whole Structure. Note that this information is
 only guaranteed to be saved if serializing to native pymatgen output formats (JSON/YAML).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L2836-L2938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2837-L2939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
 <dd><p>Output the structure to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10809,7 +10827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_cell">
-<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3118-L3139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3141-L3162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
 <dd><p>Get a cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10830,7 +10848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_conventional">
-<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3153-L3163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3176-L3186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
 <dd><p>Get a conventional cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10848,7 +10866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_primitive">
-<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3141-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3164-L3174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
 <dd><p>Get a primitive cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10866,13 +10884,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.unset_charge">
-<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L1445-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1446-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
 <dd><p>Reset the charge to None. E.g. to compute it dynamically based on oxidation states.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.volume" title="Link to this definition"></a></dt>
 <dd><p>The volume of the structure in Angstrom^3.</p>
 </dd></dl>
 
@@ -10880,7 +10898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4683-L5174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4706-L5197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><code class="xref py py-class docutils literal notranslate"><span class="pre">IMolecule</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable Molecule. It has all the methods in IMolecule,
 and allows a user to perform edits on the molecule.</p>
@@ -10918,7 +10936,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4790-L4815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4813-L4838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10938,7 +10956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L5007-L5023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5030-L5046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10955,7 +10973,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L5160-L5174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5183-L5197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10975,7 +10993,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4854-L4884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4877-L4907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10997,7 +11015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4985-L5005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5008-L5028"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries.</p>
 <dl class="field-list simple">
@@ -11015,7 +11033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L5121-L5158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5144-L5181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a molecule relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11047,7 +11065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4904-L4914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4927-L4937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11064,7 +11082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4886-L4902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4909-L4925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of a species from a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11081,7 +11099,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4942-L4983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4965-L5006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11104,7 +11122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.set_charge_and_spin">
-<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4817-L4852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4840-L4875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
 <dd><p>Set the charge and spin multiplicity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11127,7 +11145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L5025-L5119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5048-L5142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11164,7 +11182,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4916-L4940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4939-L4963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell.</p>
 <dl class="field-list simple">
@@ -11188,7 +11206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L69-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L70-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a></p>
 <p>Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be
 used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.</p>
@@ -11210,13 +11228,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L111-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L112-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L115-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L116-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a Neighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11232,7 +11250,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L128-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L129-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><code class="xref py py-class docutils literal notranslate"><span class="pre">PeriodicSite</span></code></a></p>
 <p>Simple PeriodicSite subclass to contain a neighboring atom that skips all
 the unnecessary checks for speed. Can be used as a fixed-length tuple of
@@ -11258,19 +11276,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L182-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L183-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.coords" title="Link to this definition"></a></dt>
 <dd><p>Cartesian coords.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L186-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a PeriodicNeighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11286,7 +11304,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L199-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L200-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites.
 This serves as a base class for Molecule (a collection of Site, i.e., no
@@ -11294,12 +11312,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 periodicity). Not meant to be instantiated directly.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE">
-<span class="sig-name descname"><span class="pre">DISTANCE_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DISTANCE_TOLERANCE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.DISTANCE_TOLERANCE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L613-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L614-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11320,7 +11338,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L674-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
 <dd><p>Decorates the structure with oxidation state, guessing
 using Composition.oxi_state_guesses(). If multiple guesses are found
 we take the first one.</p>
@@ -11333,7 +11351,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L636-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L637-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states to a structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11354,7 +11372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_site_property">
-<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L528-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L529-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
 <dd><p>Add a property to a site. Note: This is the preferred method
 for adding magnetic moments, selective dynamics, and related
 site-specific properties to a structure/molecule object.</p>
@@ -11383,7 +11401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_element">
-<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L688-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L689-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11395,7 +11413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_site">
-<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L706-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L707-L724"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11406,58 +11424,58 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.alphabetical_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">alphabetical_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.alphabetical_formula" title="Link to this definition"></a></dt>
 <dd><p>The formula as a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.atomic_numbers">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_numbers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.atomic_numbers" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_numbers</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.atomic_numbers" title="Link to this definition"></a></dt>
 <dd><p>Tuple of atomic numbers.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.cart_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.cart_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.cart_coords" title="Link to this definition"></a></dt>
 <dd><p>An np.array of the Cartesian coordinates of sites in the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.charge" title="Link to this definition"></a></dt>
 <dd><p>The net charge of the structure based on oxidation states. If
 Elements are found, a charge of 0 is assumed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system" title="Link to this definition"></a></dt>
 <dd><p>The chemical system of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.chemical_system_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemical_system_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.chemical_system_set" title="Link to this definition"></a></dt>
 <dd><p>The set of chemical systems in the structure. E.g. {“Al”, “Ga”, “In”, “N”} for
 a AlGaInN quaternary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.composition" title="Link to this definition"></a></dt>
 <dd><p>The structure’s corresponding Composition object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.copy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L239-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L240-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of itself. Concrete subclasses should implement this
 method.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.distance_matrix">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.distance_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">distance_matrix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.distance_matrix" title="Link to this definition"></a></dt>
 <dd><p>The distance matrix between all sites in the structure. For
 periodic structures, this is overwritten to return the nearest image
 distance.</p>
@@ -11465,13 +11483,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.elements" title="Link to this definition"></a></dt>
 <dd><p>The elements in the structure as a list of Element objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.extract_cluster">
-<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L736-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L737-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
 <dd><p>Extract a cluster of atoms based on bond lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11488,13 +11506,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.formula" title="Link to this definition"></a></dt>
 <dd><p>The formula as a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_ase_atoms">
-<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L958-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L959-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert ase.Atoms to pymatgen Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11508,19 +11526,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_file">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L522-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L523-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a filename.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L516-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L517-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_angle">
-<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L454-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L455-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
 <dd><p>Get angle specified by three sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11538,7 +11556,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_dihedral">
-<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L469-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L470-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
 <dd><p>Get dihedral angle specified by four sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11557,7 +11575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_distance">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L246-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L247-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between sites at index i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11574,27 +11592,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.group_by_types">
-<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L314-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L315-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
 <dd><p>Iterate over species grouped by type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.indices_from_symbol">
-<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L321-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L322-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get a tuple with the sequential indices of the sites
 that contain an element with the given chemical symbol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_ordered">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_ordered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_ordered</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_ordered" title="Link to this definition"></a></dt>
 <dd><p>Check if structure is ordered, meaning no partial occupancies in any
 of the sites.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_valid">
-<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L488-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
 <dd><p>True if SiteCollection does not contain atoms that are too close
 together. Note that the distance definition is based on type of
 SiteCollection. Cartesian distances are used for non-periodic
@@ -11614,36 +11632,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.labels" title="Link to this definition"></a></dt>
 <dd><p>Site labels as a list.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.n_elems">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_elems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.n_elems" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_elems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.n_elems" title="Link to this definition"></a></dt>
 <dd><p>Number of types of atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.ntypesp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ntypesp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.ntypesp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ntypesp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.ntypesp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.num_sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.num_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.num_sites" title="Link to this definition"></a></dt>
 <dd><p>Number of sites.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>The reduced formula as a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.relabel_sites">
-<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L358-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L359-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
 <dd><p>Relabel sites to ensure they are unique.</p>
 <p>Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates.
 Call Structure.copy().relabel_sites() to avoid modifying the original structure.</p>
@@ -11663,13 +11681,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_oxidation_states">
-<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L663-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L664-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Removes oxidation states from a structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_site_property">
-<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L555-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L556-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
 <dd><p>Removes a property to a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11686,13 +11704,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_spin">
-<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L725-L734"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L726-L735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
 <dd><p>Remove spin states from structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.replace_species">
-<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L570-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
 <dd><p>Replace species.</p>
 <p>Note that this resets the label of any affected site to species_string.</p>
 <dl class="field-list simple">
@@ -11717,20 +11735,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.site_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.site_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.site_properties" title="Link to this definition"></a></dt>
 <dd><p>The site properties as a dict of sequences.
 E.g. {“magmom”: (5, -5), “charge”: (-4, 4)}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.sites" title="Link to this definition"></a></dt>
 <dd><p>The sites in the Structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species" title="Link to this definition"></a></dt>
 <dd><p>Only works for ordered structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -11747,27 +11765,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.species_and_occu">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_and_occu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species_and_occu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species_and_occu</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.species_and_occu" title="Link to this definition"></a></dt>
 <dd><p>List of species and occupancies at each site of the structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.symbol_set">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.symbol_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol_set</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.symbol_set" title="Link to this definition"></a></dt>
 <dd><p>Tuple with the set of chemical symbols.
 Note that len(symbol_set) == len(types_of_specie).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L505-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L506-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
 <dd><p>Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g.,
 molecules / structures). Should return str or None if written to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_ase_atoms">
-<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L945-L956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L946-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert the structure/molecule to an ase.Atoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11781,19 +11799,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L512-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L513-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
 <dd><p>A more intuitive alias for .to().</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_specie">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_specie" title="Link to this definition"></a></dt>
 <dd><p>Specie -&gt; Species rename, to maintain backwards compatibility.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.types_of_species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">types_of_species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.types_of_species" title="Link to this definition"></a></dt>
 <dd><p>Tuple of types of species.</p>
 </dd></dl>
 
@@ -11801,7 +11819,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3839-L4680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3862-L4703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable version of structure.</p>
 <p>Create a periodic structure.</p>
@@ -11850,7 +11868,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L3998-L4027"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4021-L4050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11872,7 +11890,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4252-L4296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4275-L4319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the structure in place and return the modified
 structure. The lattice is operated on by the rotation matrix only.
 Coords are operated in full and then transformed to the new lattice.</p>
@@ -11896,7 +11914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_strain">
-<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4298-L4317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4321-L4340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
 <dd><p>Apply a strain to the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11921,7 +11939,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4615-L4630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4638-L4653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11942,7 +11960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.from_prototype">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4632-L4680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4655-L4703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
 <dd><p>Rapidly construct common prototype structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11964,7 +11982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4029-L4065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4052-L4088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11988,13 +12006,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice associated with structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.make_supercell">
-<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4459-L4498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4482-L4521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
 <dd><p>Create a supercell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12031,7 +12049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.merge_sites">
-<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4514-L4556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4537-L4579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
 <dd><p>Merges sites (adding occupancies) within tol of each other.
 Removes site properties.</p>
 <dl class="field-list simple">
@@ -12055,7 +12073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4430-L4457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4453-L4480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12079,7 +12097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4570-L4613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4593-L4636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a crystal structure relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12114,7 +12132,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4239-L4250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4262-L4273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12131,7 +12149,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4211-L4237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4234-L4260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of several species from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12148,7 +12166,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4067-L4102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4090-L4125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace a single site. Takes either a species or a dict of species and
 occupations.</p>
 <dl class="field-list simple">
@@ -12175,7 +12193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4376-L4428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4399-L4451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor. Modifies
 the structure in place.</p>
 <dl class="field-list simple">
@@ -12200,7 +12218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.scale_lattice">
-<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4500-L4512"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4523-L4535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
 <dd><p>Perform scaling of the lattice vectors so that length proportions
 and angles are preserved.</p>
 <dl class="field-list simple">
@@ -12218,7 +12236,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4558-L4568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4581-L4591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall structure charge.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12235,7 +12253,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4319-L4337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4342-L4360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a structure in place. The parameters have the same meaning as in
 list.sort(). By default, sites are sorted by the electronegativity of
 the species. The difference between this method and
@@ -12262,7 +12280,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4104-L4209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4127-L4232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12299,7 +12317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L4339-L4374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4362-L4397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12327,7 +12345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.structure.StructureError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/structure.py#L5177-L5180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5200-L5203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
@@ -12351,7 +12369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReconstructionGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1705-L1942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReconstructionGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1705-L1942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Build a reconstructed Slab from a given initial Structure.</p>
 <p>This class needs a pre-defined dictionary specifying the parameters
@@ -12359,7 +12377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 sites to remove/add and slab/vacuum sizes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.slabgen_params">
-<span class="sig-name descname"><span class="pre">slabgen_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slabgen_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.slabgen_params" title="Link to this definition"></a></dt>
 <dd><p>Parameters for the SlabGenerator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12370,7 +12388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.trans_matrix">
-<span class="sig-name descname"><span class="pre">trans_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trans_matrix</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.trans_matrix" title="Link to this definition"></a></dt>
 <dd><p>A 3x3 transformation matrix to generate
 the reconstructed slab. Only the a and b lattice vectors are
 actually changed while the c vector remains the same.
@@ -12384,7 +12402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.reconstruction_json">
-<span class="sig-name descname"><span class="pre">reconstruction_json</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reconstruction_json</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.reconstruction_json" title="Link to this definition"></a></dt>
 <dd><p>The full JSON or dictionary containing
 the instructions for building the slab.</p>
 <dl class="field-list simple">
@@ -12497,7 +12515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.build_slabs">
-<span class="sig-name descname"><span class="pre">build_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1882-L1935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1882-L1935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.build_slabs" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Build reconstructed Slabs by:</dt><dd><ol class="arabic simple">
 <li><p>Obtaining the unreconstructed Slab using the specified
@@ -12520,7 +12538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs">
-<span class="sig-name descname"><span class="pre">get_unreconstructed_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1937-L1942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unreconstructed_slabs</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1937-L1942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.ReconstructionGenerator.get_unreconstructed_slabs" title="Link to this definition"></a></dt>
 <dd><p>Generate the unreconstructed (super) Slabs.</p>
 <p>TODO (&#64;DanielYang59): this should be a private method.</p>
 </dd></dl>
@@ -12529,7 +12547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L65-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oriented_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reconstruction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L65-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>Hold information for a Slab, with additional
 attributes pertaining to slabs, but the init method does not
@@ -12590,7 +12608,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.add_adsorbate_atom">
-<span class="sig-name descname"><span class="pre">add_adsorbate_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L605-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.add_adsorbate_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_adsorbate_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L605-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.add_adsorbate_atom" title="Link to this definition"></a></dt>
 <dd><p>Add adsorbate onto the Slab, along the c lattice vector.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12614,19 +12632,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L245-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L245-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.center_of_mass">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.center_of_mass" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">center_of_mass</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.center_of_mass" title="Link to this definition"></a></dt>
 <dd><p>The center of mass of the Slab in fractional coordinates.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L258-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L258-L283"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the Slab, with options to update site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12642,7 +12660,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.dipole" title="Link to this definition"></a></dt>
 <dd><p>The dipole moment of the Slab in the direction of the surface normal.</p>
 <p>Note that the Slab must be oxidation state decorated for this to work properly.
 Otherwise, the Slab will always have a dipole moment of 0.</p>
@@ -12650,7 +12668,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L220-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L220-L243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict.</p>
@@ -12666,7 +12684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_orthogonal_c_slab">
-<span class="sig-name descname"><span class="pre">get_orthogonal_c_slab</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L447-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orthogonal_c_slab</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L447-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_orthogonal_c_slab" title="Link to this definition"></a></dt>
 <dd><p>Generate a Slab where the normal (c lattice vector) is
 forced to be orthogonal to the surface a and b lattice vectors.</p>
 <p><strong>Note that this breaks inherent symmetries in the slab.</strong></p>
@@ -12678,7 +12696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L578-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L578-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species. Note that Slab has to override this
@@ -12698,7 +12716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_surface_sites">
-<span class="sig-name descname"><span class="pre">get_surface_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L323-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_surface_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_surface_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L323-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_surface_sites" title="Link to this definition"></a></dt>
 <dd><p>Get the surface sites and their indices in a dictionary.
 Useful for analysis involving broken bonds and for finding adsorption sites.</p>
 <p>The oriented unit cell of the slab will determine the
@@ -12724,7 +12742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_symmetric_site">
-<span class="sig-name descname"><span class="pre">get_symmetric_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L399-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_symmetric_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ArrayLike</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L399-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_symmetric_site" title="Link to this definition"></a></dt>
 <dd><p>Use symmetry operations to find an equivalent site on the other side of
 the slab. Works mainly for slabs with Laue symmetry.</p>
 <p>This is useful for retaining the non-polar and
@@ -12752,7 +12770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.get_tasker2_slabs">
-<span class="sig-name descname"><span class="pre">get_tasker2_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">same_species_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L478-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_tasker2_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_tasker2_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">same_species_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L478-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.get_tasker2_slabs" title="Link to this definition"></a></dt>
 <dd><p>Get a list of slabs that have been Tasker 2 corrected.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12775,7 +12793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_polar">
-<span class="sig-name descname"><span class="pre">is_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_dipole_per_unit_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L308-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_polar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_dipole_per_unit_area</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L308-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_polar" title="Link to this definition"></a></dt>
 <dd><p>Check if the Slab is polar by computing the normalized dipole per unit area.
 Normalized dipole per unit area is used as it is more reliable than
 using the absolute value, which varies with surface area.</p>
@@ -12791,7 +12809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L285-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L285-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.is_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Check if Slab is symmetric, i.e., contains inversion, mirror on (hkl) plane,</dt><dd><p>or screw axis (rotation and translation) about [hkl].</p>
 </dd>
@@ -12811,19 +12829,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.normal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.normal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.normal" title="Link to this definition"></a></dt>
 <dd><p>The surface normal vector of the Slab, normalized to unit length.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.surface_area">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.surface_area" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">surface_area</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.surface_area" title="Link to this definition"></a></dt>
 <dd><p>The surface area of the Slab.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_add_atom">
-<span class="sig-name descname"><span class="pre">symmetrically_add_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L639-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_add_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrically_add_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L639-L664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_add_atom" title="Link to this definition"></a></dt>
 <dd><p>Add a species at a selected site in a Slab. Will also add an
 equivalent site on the other side to maintain symmetry.</p>
 <dl class="field-list simple">
@@ -12840,7 +12858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.Slab.symmetrically_remove_atoms">
-<span class="sig-name descname"><span class="pre">symmetrically_remove_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L666-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrically_remove_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L666-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.Slab.symmetrically_remove_atoms" title="Link to this definition"></a></dt>
 <dd><p>Remove sites from a list of indices. Will also remove the
 equivalent site on the other side of the slab to maintain symmetry.</p>
 <dl class="field-list simple">
@@ -12857,7 +12875,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L863-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">initial_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L863-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate different slabs using shift values determined by where
 a unique termination can be found, along with other criteria such as where a
@@ -12865,7 +12883,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 where the slab layer will begin and terminate in the slab-vacuum system.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.oriented_unit_cell">
-<span class="sig-name descname"><span class="pre">oriented_unit_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oriented_unit_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.oriented_unit_cell" title="Link to this definition"></a></dt>
 <dd><p>An oriented unit cell of the parent structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12876,7 +12894,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.parent">
-<span class="sig-name descname"><span class="pre">parent</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.parent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parent</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.parent" title="Link to this definition"></a></dt>
 <dd><p>Parent structure from which Slab was derived.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12887,7 +12905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.lll_reduce">
-<span class="sig-name descname"><span class="pre">lll_reduce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.lll_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lll_reduce</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.lll_reduce" title="Link to this definition"></a></dt>
 <dd><p>Whether the slabs will be orthogonalized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12898,7 +12916,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.center_slab">
-<span class="sig-name descname"><span class="pre">center_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.center_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">center_slab</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.center_slab" title="Link to this definition"></a></dt>
 <dd><p>Whether the slabs will be centered in the slab-vacuum system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12909,7 +12927,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.slab_scale_factor">
-<span class="sig-name descname"><span class="pre">slab_scale_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab_scale_factor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.slab_scale_factor" title="Link to this definition"></a></dt>
 <dd><p>Scale factor that brings
 the parent cell to the surface cell.</p>
 <dl class="field-list simple">
@@ -12921,7 +12939,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.miller_index">
-<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.miller_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.miller_index" title="Link to this definition"></a></dt>
 <dd><p>Miller index of plane parallel to surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12932,7 +12950,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_slab_size">
-<span class="sig-name descname"><span class="pre">min_slab_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_slab_size" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_slab_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_slab_size" title="Link to this definition"></a></dt>
 <dd><p>Minimum size of layers containing atoms, in angstroms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -12943,7 +12961,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.min_vac_size">
-<span class="sig-name descname"><span class="pre">min_vac_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_vac_size" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_vac_size</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.min_vac_size" title="Link to this definition"></a></dt>
 <dd><p>Minimum vacuum layer size, in angstroms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -13002,7 +13020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slab">
-<span class="sig-name descname"><span class="pre">get_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1070-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1070-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slab" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>[Private method] Generate a slab based on a given termination</dt><dd><p>coordinate along the lattice c direction.</p>
 </dd>
@@ -13028,7 +13046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.get_slabs">
-<span class="sig-name descname"><span class="pre">get_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ztol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1188-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ztol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1188-L1362"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.get_slabs" title="Link to this definition"></a></dt>
 <dd><p>Generate slabs with shift values calculated from the internal
 gen_possible_terminations func. If the user decide to avoid breaking
 any polyhedral bond (by setting <cite>bonds</cite>), any shift value that do so
@@ -13069,7 +13087,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.move_to_other_side">
-<span class="sig-name descname"><span class="pre">move_to_other_side</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_of_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1438-L1501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">move_to_other_side</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">index_of_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1438-L1501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.move_to_other_side" title="Link to this definition"></a></dt>
 <dd><p>Move surface sites to the opposite surface of the Slab.</p>
 <p>If a selected site resides on the top half of the Slab,
 it would be moved to the bottom side, and vice versa.
@@ -13099,7 +13117,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab">
-<span class="sig-name descname"><span class="pre">nonstoichiometric_symmetrized_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1503-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nonstoichiometric_symmetrized_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">init_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1503-L1555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.nonstoichiometric_symmetrized_slab" title="Link to this definition"></a></dt>
 <dd><p>Symmetrize the two surfaces of a Slab, but may break the stoichiometry.</p>
 <dl>
 <dt>How it works:</dt><dd><p>1. Check whether two surfaces of the slab are equivalent.
@@ -13125,7 +13143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.surface.SlabGenerator.repair_broken_bonds">
-<span class="sig-name descname"><span class="pre">repair_broken_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1364-L1436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">repair_broken_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1364-L1436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.SlabGenerator.repair_broken_bonds" title="Link to this definition"></a></dt>
 <dd><p>Repair broken bonds (specified by the bonds parameter) due to
 slab cleaving, and repair them by moving undercoordinated atoms
 to the other surface.</p>
@@ -13158,7 +13176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.center_slab">
-<span class="sig-name descname"><span class="pre">center_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L735-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.center_slab" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">center_slab</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L735-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.center_slab" title="Link to this definition"></a></dt>
 <dd><p>Relocate the slab to the center such that its center
 (the slab region) is close to z=0.5.</p>
 <p>This makes it easier to find surface sites and apply
@@ -13189,7 +13207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.generate_all_slabs">
-<span class="sig-name descname"><span class="pre">generate_all_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_reconstructions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1558-L1679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.generate_all_slabs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_all_slabs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ftol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_broken_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repair</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_reconstructions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1558-L1679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.generate_all_slabs" title="Link to this definition"></a></dt>
 <dd><p>Find all unique Slabs up to a given Miller index.</p>
 <p>Slabs oriented along certain Miller indices may be equivalent to
 other Miller indices under symmetry operations. To avoid
@@ -13256,13 +13274,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_d">
-<span class="sig-name descname"><span class="pre">get_d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1688-L1702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1688-L1702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_d" title="Link to this definition"></a></dt>
 <dd><p>Determine the z-spacing between the bottom two layers for a Slab.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_slab_regions">
-<span class="sig-name descname"><span class="pre">get_slab_regions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L790-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_slab_regions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_slab_regions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">slab</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.surface.Slab" title="pymatgen.core.surface.Slab"><span class="pre">Slab</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">blength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L790-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_slab_regions" title="Link to this definition"></a></dt>
 <dd><p>Find the z-ranges for the slab region.</p>
 <p>Useful for discerning where the slab ends and vacuum begins
 if the slab is not fully within the cell.</p>
@@ -13282,7 +13300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_distinct_miller_indices">
-<span class="sig-name descname"><span class="pre">get_symmetrically_distinct_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L2013-L2072"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrically_distinct_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L2013-L2072"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_distinct_miller_indices" title="Link to this definition"></a></dt>
 <dd><p>Find all symmetrically distinct indices below a certain max-index
 for a given structure. Analysis is based on the symmetry of the
 reciprocal lattice of the structure.</p>
@@ -13302,7 +13320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.get_symmetrically_equivalent_miller_indices">
-<span class="sig-name descname"><span class="pre">get_symmetrically_equivalent_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CrystalSystem</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L1945-L2010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrically_equivalent_miller_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_hkil</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CrystalSystem</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L1945-L2010"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.get_symmetrically_equivalent_miller_indices" title="Link to this definition"></a></dt>
 <dd><p>Get indices for all equivalent sites within a given structure.
 Analysis is based on the symmetry of its reciprocal lattice.</p>
 <dl class="field-list simple">
@@ -13321,7 +13339,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.hkl_transformation">
-<span class="sig-name descname"><span class="pre">hkl_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L2092-L2120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.hkl_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hkl_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">miller_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MillerIndex</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L2092-L2120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.hkl_transformation" title="Link to this definition"></a></dt>
 <dd><p>Transform the Miller index from setting A to B with a transformation matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13335,7 +13353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.surface.miller_index_from_sites">
-<span class="sig-name descname"><span class="pre">miller_index_from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/surface.py#L2123-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.miller_index_from_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">miller_index_from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/surface.py#L2123-L2157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.surface.miller_index_from_sites" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane, determined by a given set of coordinates.</p>
 <p>A minimum of 3 sets of coordinates are required. If more than 3
 coordinates are given, the plane that minimises the distance to all
@@ -13370,7 +13388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 which provides basic methods for creating and manipulating rank 2 tensors.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SquareTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L907-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SquareTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L907-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><code class="xref py py-class docutils literal notranslate"><span class="pre">Tensor</span></code></a></p>
 <p>Base class for doing useful general operations on second rank tensors
 (stress, strain etc.).</p>
@@ -13389,13 +13407,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.det">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">det</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.det" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">det</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.det" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for the determinant of the SquareTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.get_scaled">
-<span class="sig-name descname"><span class="pre">get_scaled</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L987-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.get_scaled" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scaled</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L987-L994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.get_scaled" title="Link to this definition"></a></dt>
 <dd><p>Scales the tensor by a certain multiplicative scale factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13407,13 +13425,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.inv">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.inv" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inv</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.inv" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for matrix inverse on SquareTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.is_rotation">
-<span class="sig-name descname"><span class="pre">is_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_improper</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L947-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.is_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_improper</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L947-L967"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.is_rotation" title="Link to this definition"></a></dt>
 <dd><p>Test to see if tensor is a valid rotation matrix, performs a
 test to check whether the inverse is equal to the transpose
 and if the determinant is equal to one within the specified
@@ -13433,13 +13451,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.polar_decomposition">
-<span class="sig-name descname"><span class="pre">polar_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">side</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'right'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1004-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polar_decomposition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">side</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'right'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1004-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.polar_decomposition" title="Link to this definition"></a></dt>
 <dd><p>Calculate matrices for polar decomposition.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.principal_invariants">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_invariants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.principal_invariants" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">principal_invariants</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.principal_invariants" title="Link to this definition"></a></dt>
 <dd><p>A list of principal invariants for the tensor,
 which are the values of the coefficients of the characteristic
 polynomial for the matrix.</p>
@@ -13447,7 +13465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.refine_rotation">
-<span class="sig-name descname"><span class="pre">refine_rotation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L969-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.refine_rotation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refine_rotation</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L969-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.refine_rotation" title="Link to this definition"></a></dt>
 <dd><p>Helper method for refining rotation matrix by ensuring
 that second and third rows are perpendicular to the first.
 Gets new y vector from an orthogonal projection of x onto y
@@ -13464,7 +13482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.SquareTensor.trans">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">trans</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.trans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">trans</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.SquareTensor.trans" title="Link to this definition"></a></dt>
 <dd><p>Shorthand for transpose on SquareTensor.</p>
 </dd></dl>
 
@@ -13472,7 +13490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L41-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vscale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L41-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base class for doing useful general operations on Nth order tensors,
 without restrictions on the type (stress, elastic, strain, piezo, etc.).</p>
@@ -13493,7 +13511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L669-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L669-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serializes the tensor object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13511,7 +13529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.average_over_unit_sphere">
-<span class="sig-name descname"><span class="pre">average_over_unit_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_over_unit_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">quad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L171-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.average_over_unit_sphere" title="Link to this definition"></a></dt>
 <dd><p>Average the tensor projection over the unit with option for custom quadrature.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13527,7 +13545,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.convert_to_ieee">
-<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L476-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.convert_to_ieee" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L476-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.convert_to_ieee" title="Link to this definition"></a></dt>
 <dd><p>Given a structure associated with a tensor, attempts a
 calculation of the tensor in IEEE format according to
 the 1987 IEEE standards.</p>
@@ -13551,13 +13569,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.einsum_sequence">
-<span class="sig-name descname"><span class="pre">einsum_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_arrays</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">einsum_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L135-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.einsum_sequence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">einsum_sequence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_arrays</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">einsum_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L135-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.einsum_sequence" title="Link to this definition"></a></dt>
 <dd><p>Calculate the result of an einstein summation expression.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.fit_to_structure">
-<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L306-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L306-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a tensor that is invariant with respect to symmetry
 operations corresponding to a structure.</p>
 <dl class="field-list simple">
@@ -13574,7 +13592,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L689-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L689-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Instantiate Tensors from dicts (using MSONable API).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -13588,7 +13606,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_values_indices">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_values_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">populate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voigt_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L535-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_values_indices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_values_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">populate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">voigt_rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L535-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_values_indices" title="Link to this definition"></a></dt>
 <dd><p>Create a tensor from values and indices, with options
 for populating the remainder of the tensor.</p>
 <dl class="field-list simple">
@@ -13614,7 +13632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.from_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L382-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L382-L398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.from_voigt" title="Link to this definition"></a></dt>
 <dd><p>Constructor based on the voigt notation vector or matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13625,7 +13643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_grouped_indices">
-<span class="sig-name descname"><span class="pre">get_grouped_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L186-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_grouped_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_grouped_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L186-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_grouped_indices" title="Link to this definition"></a></dt>
 <dd><p>Get index sets for equivalent tensor values.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13654,7 +13672,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_ieee_rotation">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_ieee_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><span class="pre">SquareTensor</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L400-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_ieee_rotation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.SquareTensor" title="pymatgen.core.tensors.SquareTensor"><span class="pre">SquareTensor</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L400-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_ieee_rotation" title="Link to this definition"></a></dt>
 <dd><p>Given a structure associated with a tensor, determines
 the rotation matrix for IEEE conversion according to
 the 1987 IEEE standards.</p>
@@ -13672,7 +13690,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_symbol_dict">
-<span class="sig-name descname"><span class="pre">get_symbol_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L221-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_symbol_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symbol_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L221-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_symbol_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a summary dict for tensor with associated symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13704,7 +13722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.get_voigt_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_voigt_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L363-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_voigt_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_voigt_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rank</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L363-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.get_voigt_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary that maps indices in the tensor to those
 in a voigt representation based on input rank.</p>
 <dl class="field-list simple">
@@ -13716,7 +13734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_fit_to_structure">
-<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L324-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L324-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Test whether a tensor is invariant with respect to the
 symmetry operations of a particular structure by testing
 whether the residual of the symmetric portion is below a
@@ -13733,7 +13751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L297-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L297-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_symmetric" title="Link to this definition"></a></dt>
 <dd><p>Test whether a tensor is symmetric or not based on the residual
 with its symmetric part, from self.symmetrized.</p>
 <dl class="field-list simple">
@@ -13745,7 +13763,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.is_voigt_symmetric">
-<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L347-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L347-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.is_voigt_symmetric" title="Link to this definition"></a></dt>
 <dd><p>Test symmetry of tensor to that necessary for voigt-conversion
 by grouping indices into pairs and constructing a sequence of
 possible permutations to be used in a tensor transpose.</p>
@@ -13753,7 +13771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.populate">
-<span class="sig-name descname"><span class="pre">populate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L585-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.populate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">populate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxiter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vsym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L585-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.populate" title="Link to this definition"></a></dt>
 <dd><p>Takes a partially populated tensor, and populates the non-zero
 entries according to the following procedure, iterated until
 the desired convergence (specified via prec) is achieved.</p>
@@ -13787,7 +13805,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.project">
-<span class="sig-name descname"><span class="pre">project</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L157-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.project" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">project</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L157-L169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.project" title="Link to this definition"></a></dt>
 <dd><p>Project a tensor into a vector. Returns the tensor
 dotted into a unit vector along the input n.</p>
 <dl class="field-list simple">
@@ -13809,7 +13827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.rotate">
-<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.rotate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L121-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.rotate" title="Link to this definition"></a></dt>
 <dd><p>Apply a rotation directly, and tests input matrix to ensure a valid
 rotation.</p>
 <dl class="field-list simple">
@@ -13824,7 +13842,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.round">
-<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">decimals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L261-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.round" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">decimals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L261-L273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.round" title="Link to this definition"></a></dt>
 <dd><p>Wrapper around numpy.round to ensure object
 of same type is returned.</p>
 <dl class="field-list simple">
@@ -13844,7 +13862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.structure_transform">
-<span class="sig-name descname"><span class="pre">structure_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">original_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L504-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.structure_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">original_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L504-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.structure_transform" title="Link to this definition"></a></dt>
 <dd><p>Transforms a tensor from one basis for an original structure
 into a new basis defined by a new structure.</p>
 <dl class="field-list simple">
@@ -13867,12 +13885,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'T'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symbol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.symmetrized" title="Link to this definition"></a></dt>
 <dd><p>A generally symmetrized tensor, calculated by taking
 the sum of the tensor and its transpose with respect to all
 possible permutations of indices.</p>
@@ -13880,7 +13898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L113-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L113-L119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.transform" title="Link to this definition"></a></dt>
 <dd><p>Apply a transformation (via a symmetry operation) to a tensor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13891,20 +13909,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt" title="Link to this definition"></a></dt>
 <dd><p>The tensor in Voigt notation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.voigt_symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.voigt_symmetrized" title="Link to this definition"></a></dt>
 <dd><p>A “voigt”-symmetrized tensor, i. e. a Voigt-notation
 tensor such that it is invariant w.r.t. permutation of indices.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.Tensor.zeroed">
-<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L107-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.zeroed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L107-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.Tensor.zeroed" title="Link to this definition"></a></dt>
 <dd><p>Get the matrix with all entries below a certain threshold (i.e. tol) set to zero.</p>
 </dd></dl>
 
@@ -13912,7 +13930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor_list:</span> <span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L701-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensor_list:</span> <span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L701-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A sequence of tensors that can be used for fitting data
 or for having a tensor expansion.</p>
@@ -13926,7 +13944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L874-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">voigt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L874-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>voigt</strong> – Whether to use Voigt form.</p>
@@ -13939,7 +13957,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.convert_to_ieee">
-<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L839-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_to_ieee</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">initial_fit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L839-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.convert_to_ieee" title="Link to this definition"></a></dt>
 <dd><p>Convert all tensors to IEEE.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13957,7 +13975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.fit_to_structure">
-<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L771-L785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L771-L785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.fit_to_structure" title="Link to this definition"></a></dt>
 <dd><p>Fit all tensors to a Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13974,7 +13992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L892-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L892-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create TensorCollection from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -13988,7 +14006,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.from_voigt">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">voigt_input_list:</span> <span class="pre">list[Tensor],</span> <span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L822-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_voigt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">voigt_input_list:</span> <span class="pre">list[Tensor],</span> <span class="pre">base_class=&lt;class</span> <span class="pre">'pymatgen.core.tensors.Tensor'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L822-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.from_voigt" title="Link to this definition"></a></dt>
 <dd><p>Create TensorCollection from voigt form.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14005,7 +14023,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_fit_to_structure">
-<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L787-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_fit_to_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L787-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_fit_to_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -14021,7 +14039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_symmetric">
-<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L761-L769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L761-L769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – tolerance.</p>
@@ -14034,7 +14052,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.is_voigt_symmetric">
-<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L812-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_voigt_symmetric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L812-L820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.is_voigt_symmetric" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – tolerance.</p>
@@ -14047,13 +14065,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.ranks">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranks</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.ranks" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranks</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.ranks" title="Link to this definition"></a></dt>
 <dd><p>Ranks for all tensors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.rotate">
-<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L744-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.rotate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L744-L754"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.rotate" title="Link to this definition"></a></dt>
 <dd><p>Rotates TensorCollection.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14070,7 +14088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.round">
-<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L857-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.round" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L857-L867"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.round" title="Link to this definition"></a></dt>
 <dd><p>Round all tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14087,13 +14105,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.symmetrized" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are symmetrized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.transform">
-<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L733-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L733-L742"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.transform" title="Link to this definition"></a></dt>
 <dd><p>Transforms TensorCollection with a symmetry operation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14107,19 +14125,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are in Voigt form.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.voigt_symmetrized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">voigt_symmetrized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.voigt_symmetrized" title="Link to this definition"></a></dt>
 <dd><p>TensorCollection where all tensors are voigt symmetrized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorCollection.zeroed">
-<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L723-L731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.zeroed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zeroed</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L723-L731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorCollection.zeroed" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>tol</strong> – Tolerance.</p>
@@ -14134,7 +14152,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorMapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><span class="pre">Tensor</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1053-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TensorMapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.tensors.Tensor" title="pymatgen.core.tensors.Tensor"><span class="pre">Tensor</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1053-L1133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
 <p>Base class for tensor mappings, which function much like
 a dictionary, but use numpy routines to determine approximate
@@ -14159,13 +14177,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.items">
-<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1119-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.items" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">items</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1119-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.items" title="Link to this definition"></a></dt>
 <dd><p>Items in mapping.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.TensorMapping.values">
-<span class="sig-name descname"><span class="pre">values</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1115-L1117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">values</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1115-L1117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.TensorMapping.values" title="Link to this definition"></a></dt>
 <dd><p>Values in mapping.</p>
 </dd></dl>
 
@@ -14173,13 +14191,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.get_uvec">
-<span class="sig-name descname"><span class="pre">get_uvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1009-L1012"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.get_uvec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_uvec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1009-L1012"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.get_uvec" title="Link to this definition"></a></dt>
 <dd><p>Get a unit vector parallel to input vector.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.tensors.symmetry_reduce">
-<span class="sig-name descname"><span class="pre">symmetry_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping" title="pymatgen.core.tensors.TensorMapping"><span class="pre">TensorMapping</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/tensors.py#L1015-L1050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.symmetry_reduce" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_reduce</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tensors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.tensors.TensorMapping" title="pymatgen.core.tensors.TensorMapping"><span class="pre">TensorMapping</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/tensors.py#L1015-L1050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.tensors.symmetry_reduce" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of tensors corresponding to a structure
 and returns a dictionary consisting of unique tensor keys with SymmOp
 values corresponding to transformations that will result in derivative
@@ -14209,7 +14227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 either relaxation or molecular dynamics.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Trajectory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SitePropsType</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L36-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Trajectory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SitePropsType</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frame_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L36-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Trajectory of a geometry optimization or molecular dynamics simulation.</p>
 <p>Provides basic functions such as slicing trajectory, combining trajectories, and
@@ -14278,13 +14296,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L451-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L451-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return the trajectory as a MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L334-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L334-L392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.extend" title="Link to this definition"></a></dt>
 <dd><p>Append a trajectory to the current one.</p>
 <p>The lattice, coords, and all other properties are combined.</p>
 <dl class="field-list simple">
@@ -14296,7 +14314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L530-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L530-L581"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from XDATCAR, vasprun.xml file, or ASE trajectory (.traj) file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14318,7 +14336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_molecules">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L504-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecules</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L504-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_molecules" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from a list of molecules.</p>
 <p>Note: Assumes no atoms removed during simulation.</p>
 <dl class="field-list simple">
@@ -14336,7 +14354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L471-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constant_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L471-L502"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.from_structures" title="Link to this definition"></a></dt>
 <dd><p>Create trajectory from a list of structures.</p>
 <p>Note: Assumes no atoms removed during simulation.</p>
 <dl class="field-list simple">
@@ -14356,7 +14374,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_molecule">
-<span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L277-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L277-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get molecule at specified index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14370,7 +14388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L262-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L262-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get structure at specified index.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14384,7 +14402,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_displacements">
-<span class="sig-name descname"><span class="pre">to_displacements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L307-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_displacements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_displacements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L307-L332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_displacements" title="Link to this definition"></a></dt>
 <dd><p>Convert positions of trajectory into displacements between consecutive frames.</p>
 <p><cite>base_positions</cite> and <cite>coords</cite> should both be in fractional coords. Does
 not work for absolute coords because the atoms are to be wrapped into the
@@ -14394,7 +14412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.to_positions">
-<span class="sig-name descname"><span class="pre">to_positions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L292-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_positions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_positions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L292-L305"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.to_positions" title="Link to this definition"></a></dt>
 <dd><p>Convert displacements between consecutive frames into positions.</p>
 <p><cite>base_positions</cite> and <cite>coords</cite> should both be in fractional coords or
 absolute coords.</p>
@@ -14403,7 +14421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.trajectory.Trajectory.write_Xdatcar">
-<span class="sig-name descname"><span class="pre">write_Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XDATCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/trajectory.py#L394-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'XDATCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/trajectory.py#L394-L449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.trajectory.Trajectory.write_Xdatcar" title="Link to this definition"></a></dt>
 <dd><p>Write to Xdatcar file.</p>
 <p>The supported kwargs are the same as those for the
 Xdatcar_from_structs.get_str method and are passed through directly.</p>
@@ -14438,7 +14456,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L497-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L503-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></p>
 <p>Subclasses numpy.ndarray to attach a unit type. Typically, you should
 use the pre-defined unit type subclasses such as EnergyArray,
@@ -14458,7 +14476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Override __new__.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>This ArrayWithUnit in base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14469,20 +14487,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.conversions">
-<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L677-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L683-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
 <dd><p>Get a string showing the available conversions.
 Useful tool in interactive mode.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.supported_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.supported_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.supported_units" title="Link to this definition"></a></dt>
 <dd><p>Supported units for specific unit type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L639-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L645-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14500,13 +14518,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit" title="Link to this definition"></a></dt>
 <dd><p>The unit, e.g. “eV”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.unit_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.unit_type" title="Link to this definition"></a></dt>
 <dd><p>The type of unit. Energy, Charge, etc.</p>
 </dd></dl>
 
@@ -14514,7 +14532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Charge">
-<span class="sig-name descname"><span class="pre">Charge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='charge')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Charge</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='charge')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Charge" title="Link to this definition"></a></dt>
 <dd><p>A float with a charge unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14529,7 +14547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Energy">
-<span class="sig-name descname"><span class="pre">Energy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='energy')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Energy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='energy')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Energy" title="Link to this definition"></a></dt>
 <dd><p>A float with an energy unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14543,7 +14561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L280-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L278-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></p>
 <p>Subclasses float to attach a unit type. Typically, you should use the
 pre-defined unit type subclasses such as Energy, Length, etc. instead of
@@ -14578,7 +14596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>This FloatWithUnit in base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14589,23 +14607,23 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L438-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L444-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
 <dd><p>Convert string to FloatWithUnit.</p>
 <dl class="simple">
-<dt>Example usage:</dt><dd><p>Memory.from_str(“1. Mb”).</p>
+<dt>Example usage:</dt><dd><p>Memory.from_str(“1. MB”).</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.supported_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.supported_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supported_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.supported_units" title="Link to this definition"></a></dt>
 <dd><p>Supported units for specific unit type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L460-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L466-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit. Right now, only support
 1 to 1 mapping of units of each type.</p>
 <dl class="field-list simple">
@@ -14625,13 +14643,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit" title="Link to this definition"></a></dt>
 <dd><p>The unit, e.g. “eV”.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.unit_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">unit_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.unit_type" title="Link to this definition"></a></dt>
 <dd><p>The type of unit. Energy, Charge, etc.</p>
 </dd></dl>
 
@@ -14639,7 +14657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Length">
-<span class="sig-name descname"><span class="pre">Length</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='length')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Length" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Length</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='length')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Length" title="Link to this definition"></a></dt>
 <dd><p>A float with a length unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14654,7 +14672,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Mass">
-<span class="sig-name descname"><span class="pre">Mass</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='mass')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mass</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='mass')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Mass" title="Link to this definition"></a></dt>
 <dd><p>A float with a mass unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14669,13 +14687,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Memory">
-<span class="sig-name descname"><span class="pre">Memory</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='memory')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Memory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Memory</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='memory')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Memory" title="Link to this definition"></a></dt>
 <dd><p>A float with a memory unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>val</strong> (<em>float</em>) – Value</p></li>
-<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. Kb, Mb, Gb, Tb. Must be valid unit or UnitError
+<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. KB, MB, GB, TB. Must be valid unit or UnitError
 is raised.</p></li>
 </ul>
 </dd>
@@ -14684,7 +14702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Temp">
-<span class="sig-name descname"><span class="pre">Temp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='temperature')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Temp</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='temperature')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Temp" title="Link to this definition"></a></dt>
 <dd><p>A float with a temperature unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14698,7 +14716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py data">
 <dt class="sig sig-object py" id="pymatgen.core.units.Time">
-<span class="sig-name descname"><span class="pre">Time</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='time')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Time" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Time</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">functools.partial(&lt;class</span> <span class="pre">'pymatgen.core.units.FloatWithUnit'&gt;,</span> <span class="pre">unit_type='time')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Time" title="Link to this definition"></a></dt>
 <dd><p>A float with a time unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14713,7 +14731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L151-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L149-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
 <p>Represent a unit, e.g. “m” for meters, etc. Supports compound units.
 Only integer powers are supported.</p>
@@ -14728,7 +14746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit.as_base_units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.as_base_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_base_units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.as_base_units" title="Link to this definition"></a></dt>
 <dd><p>Convert all units to base SI units, including derived units.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -14746,7 +14764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit.get_conversion_factor">
-<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L255-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L253-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the conversion factor between this unit and a new unit.
 Compound units are supported, but must have the same powers in each
 unit type.</p>
@@ -14761,14 +14779,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.units.UnitError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L147-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L145-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Exception class for unit errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.obj_with_unit">
-<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L771-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L777-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
 <dd><p>Get a FloatWithUnit instance if obj is scalar, a dictionary of
 objects with units if obj is a dict, else an instance of
 ArrayWithUnit.</p>
@@ -14784,7 +14802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.unitized">
-<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/units.py#L794-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L800-L843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
 <dd><p>Decorator to assign units to the output of a function. You can also
 use it to standardize the output units of a function that already returns
 a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences
@@ -14810,7 +14828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides class for XC correlation functional.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L26-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XcFunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L26-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store information about the XC correlation functional.</p>
 <p>Client code usually creates the object by calling the class methods:</p>
@@ -14867,84 +14885,84 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc">
-<span class="sig-name descname"><span class="pre">abinitixc_to_libxc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{1:</span> <span class="pre">{'xc':</span> <span class="pre">LibxcFunc(name='LDA_XC_TETER93',</span> <span class="pre">kind='EXCHANGE_CORRELATION',</span> <span class="pre">family='LDA')},</span> <span class="pre">2:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">4:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">5:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">7:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">11:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">14:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">15:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">abinitixc_to_libxc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{1:</span> <span class="pre">{'xc':</span> <span class="pre">LibxcFunc(name='LDA_XC_TETER93',</span> <span class="pre">kind='EXCHANGE_CORRELATION',</span> <span class="pre">family='LDA')},</span> <span class="pre">2:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">4:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">5:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">7:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA')},</span> <span class="pre">11:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">14:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')},</span> <span class="pre">15:</span> <span class="pre">{'c':</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA'),</span> <span class="pre">'x':</span> <span class="pre">LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA')}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.abinitixc_to_libxc" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.aliases">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aliases</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L154-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aliases</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L154-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.aliases" title="Link to this definition"></a></dt>
 <dd><p>List of registered names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L215-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L215-L224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Serialize to MSONable dict representation e.g. to write to disk as JSON.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.asxc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asxc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L159-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">asxc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L159-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.asxc" title="Link to this definition"></a></dt>
 <dd><p>Convert to XcFunc.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.defined_aliases">
-<span class="sig-name descname"><span class="pre">defined_aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="pymatgen.core.xcfunc.XcFunc.type_name"><span class="pre">type_name</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{(LibxcFunc(name='GGA_X_AM05',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_AM05',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'AM05'),</span> <span class="pre">(LibxcFunc(name='GGA_X_B88',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_LYP',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'BLYP'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'revPBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_SOL',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE_SOL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBEsol'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PW91',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PW91',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PW91'),</span> <span class="pre">(LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'RPBE'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_GL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'GL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'HL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW_MOD',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW_MOD'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PZ'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_VWN',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'VWN'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'W')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">defined_aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><span class="pre">LibxcFunc</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="pymatgen.core.xcfunc.XcFunc.type_name"><span class="pre">type_name</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{(LibxcFunc(name='GGA_X_AM05',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_AM05',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'AM05'),</span> <span class="pre">(LibxcFunc(name='GGA_X_B88',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_LYP',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'BLYP'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_R',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'revPBE'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PBE_SOL',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE_SOL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PBEsol'),</span> <span class="pre">(LibxcFunc(name='GGA_X_PW91',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PW91',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'PW91'),</span> <span class="pre">(LibxcFunc(name='GGA_X_RPBE',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='GGA'),</span> <span class="pre">LibxcFunc(name='GGA_C_PBE',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='GGA')):</span> <span class="pre">('GGA',</span> <span class="pre">'RPBE'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_GL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'GL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_HL',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'HL'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PW_MOD',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PW_MOD'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_PZ',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'PZ'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_VWN',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'VWN'),</span> <span class="pre">(LibxcFunc(name='LDA_X',</span> <span class="pre">kind='EXCHANGE',</span> <span class="pre">family='LDA'),</span> <span class="pre">LibxcFunc(name='LDA_C_WIGNER',</span> <span class="pre">kind='CORRELATION',</span> <span class="pre">family='LDA')):</span> <span class="pre">('LDA',</span> <span class="pre">'W')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.defined_aliases" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_abinit_ixc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_abinit_ixc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ixc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L168-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_abinit_ixc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ixc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L168-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_abinit_ixc" title="Link to this definition"></a></dt>
 <dd><p>Build the object from Abinit ixc (integer).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L226-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L226-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Deserialize from MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L188-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L188-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_name" title="Link to this definition"></a></dt>
 <dd><p>Build the object from one of the registered names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.from_type_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">typ</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L193-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">typ</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L193-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.from_type_name" title="Link to this definition"></a></dt>
 <dd><p>Build the object from (type, name).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.name">
-<span class="sig-name descname"><span class="pre">name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.name" title="Link to this definition"></a></dt>
 <dd><p>The name of the functional. If the functional is not found in the aliases,
 the string has the form X_NAME+C_NAME.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type">
-<span class="sig-name descname"><span class="pre">type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type" title="Link to this definition"></a></dt>
 <dd><p>The type of the functional.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py#L77-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py#L77-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Type and name of the XcFunc.</p>
 <p>Create new instance of type_name(type, name)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.type_name.type">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'LDA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/xcfunc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.type_name.type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -14952,7 +14970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.core.xcfunc.XcFunc.xcf">
-<span class="sig-name descname"><span class="pre">xcf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/libxcfunc.py#L34-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.xcf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xcf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/libxcfunc.py#L34-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.xcfunc.XcFunc.xcf" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.core.libxcfunc.LibxcFunc" title="pymatgen.core.libxcfunc.LibxcFunc"><code class="xref py py-class docutils literal notranslate"><span class="pre">LibxcFunc</span></code></a></p>
 </dd></dl>
 
diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html
index 0bf865a3fe4..13a03ba04af 100644
--- a/docs/pymatgen.electronic_structure.html
+++ b/docs/pymatgen.electronic_structure.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.electronic_structure package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.electronic_structure package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -458,13 +458,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define everything related to band structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L151-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L151-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This is the most generic band structure data possible
 it’s defined by a list of kpoints + energies for each of them.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The list of kpoints (as Kpoint objects) in the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -475,7 +475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec">
-<span class="sig-name descname"><span class="pre">lattice_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.lattice_rec" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal lattice of the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -486,7 +486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -497,7 +497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>True if the band structure is spin-polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -508,7 +508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.bands">
-<span class="sig-name descname"><span class="pre">bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.bands" title="Link to this definition"></a></dt>
 <dd><p>The energy eigenvalues as a {spin: array}. Note that the use of an
 array is necessary for computational as well as memory efficiency due to the large
 amount of numerical data. The indices of the array are [band_index, kpoint_index].</p>
@@ -521,7 +521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands">
-<span class="sig-name descname"><span class="pre">nb_bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nb_bands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.nb_bands" title="Link to this definition"></a></dt>
 <dd><p>Returns the number of bands in the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -532,7 +532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.structure" title="Link to this definition"></a></dt>
 <dd><p>Returns the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -543,7 +543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.projections">
-<span class="sig-name descname"><span class="pre">projections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.projections" title="Link to this definition"></a></dt>
 <dd><p>The projections as a {spin: array}. Note that the use of an
 array is necessary for computational as well as memory efficiency due to the large
 amount of numerical data. The indices of the array are [band_index, kpoint_index,
@@ -585,13 +585,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L548-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L548-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L592-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L592-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -605,7 +605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L640-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L640-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.from_old_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – A dict with all data for a band structure symmetry line object.</p>
@@ -618,7 +618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap">
-<span class="sig-name descname"><span class="pre">get_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L436-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L436-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_band_gap" title="Link to this definition"></a></dt>
 <dd><p>Get band gap data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -634,7 +634,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm">
-<span class="sig-name descname"><span class="pre">get_cbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L370-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L370-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_cbm" title="Link to this definition"></a></dt>
 <dd><p>Get data about the CBM.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -667,7 +667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap">
-<span class="sig-name descname"><span class="pre">get_direct_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L496-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_direct_band_gap</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L496-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap" title="Link to this definition"></a></dt>
 <dd><p>Get the direct band gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -678,7 +678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict">
-<span class="sig-name descname"><span class="pre">get_direct_band_gap_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L467-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_direct_band_gap_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L467-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_direct_band_gap_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of information about the direct
 band gap.</p>
 <dl class="field-list simple">
@@ -691,7 +691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy">
-<span class="sig-name descname"><span class="pre">get_kpoint_degeneracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L532-L546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoint_degeneracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L532-L546"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_kpoint_degeneracy" title="Link to this definition"></a></dt>
 <dd><p>Get degeneracy of a given k-point based on structure symmetry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -712,7 +712,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L238-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L238-L256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of projections on elements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -729,7 +729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals">
-<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L258-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L258-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of projections on elements and specific orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -747,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints">
-<span class="sig-name descname"><span class="pre">get_sym_eq_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L507-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sym_eq_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L507-L530"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_sym_eq_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get a list of unique symmetrically equivalent k-points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -768,7 +768,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm">
-<span class="sig-name descname"><span class="pre">get_vbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L306-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vbm</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L306-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.get_vbm" title="Link to this definition"></a></dt>
 <dd><p>Get data about the VBM.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -797,7 +797,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructure.is_metal">
-<span class="sig-name descname"><span class="pre">is_metal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L293-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_metal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L293-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructure.is_metal" title="Link to this definition"></a></dt>
 <dd><p>Check if the band structure indicates a metal by looking if the fermi
 level crosses a band.</p>
 <dl class="field-list simple">
@@ -814,7 +814,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L683-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L683-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store band structures along selected (symmetry) lines in the Brillouin zone.
 We call the different symmetry lines (ex: \Gamma to Z) “branches”.</p>
@@ -848,7 +848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor">
-<span class="sig-name descname"><span class="pre">apply_scissor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_band_gap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L826-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_scissor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_band_gap</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L826-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.apply_scissor" title="Link to this definition"></a></dt>
 <dd><p>Apply a scissor operator (shift of the CBM) to fit the given band gap.
 If it’s a metal, we look for the band crossing the Fermi level
 and shift this one up. This will not work all the time for metals!</p>
@@ -867,13 +867,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L881-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L881-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch">
-<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L799-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L799-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
 <dd><p>Get in what branch(es) is the kpoint. There can be several
 branches.</p>
 <dl class="field-list simple">
@@ -891,7 +891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints">
-<span class="sig-name descname"><span class="pre">get_equivalent_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L773-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L773-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine.get_equivalent_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get the list of kpoint indices equivalent (meaning they are the
 same frac coords) to the given one.</p>
 <dl class="field-list simple">
@@ -910,7 +910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L34-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L34-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store kpoint objects. A kpoint is defined with a lattice and frac
 or Cartesian coordinates syntax similar than the site object in
@@ -932,43 +932,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.a">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.a" title="Link to this definition"></a></dt>
 <dd><p>Fractional a coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of a kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.b">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.b" title="Link to this definition"></a></dt>
 <dd><p>Fractional b coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.c">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.c" title="Link to this definition"></a></dt>
 <dd><p>Fractional c coordinate of the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cart_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.cart_coords" title="Link to this definition"></a></dt>
 <dd><p>The Cartesian coordinates of the kpoint as a numpy array.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">frac_coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.frac_coords" title="Link to this definition"></a></dt>
 <dd><p>The fractional coordinates of the kpoint as a numpy array.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create from dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -982,13 +982,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.label" title="Link to this definition"></a></dt>
 <dd><p>The label associated with the kpoint.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.Kpoint.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.Kpoint.lattice" title="Link to this definition"></a></dt>
 <dd><p>The lattice associated with the kpoint. It’s a
 pymatgen.core.Lattice object.</p>
 </dd></dl>
@@ -997,7 +997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L888-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L888-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructureSymmLine</span></code></a></p>
 <p>Lobster subclass of BandStructure with customized functions.</p>
 <dl class="field-list simple">
@@ -1030,13 +1030,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L891-L931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L891-L931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of BandStructureSymmLine.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L933-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L933-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – A dict with all data for a band structure symmetry line
@@ -1050,7 +1050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L972-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_old_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L972-L1006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.from_old_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – A dict with all data for a band structure symmetry line
@@ -1064,7 +1064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L1008-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L1008-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of projections on elements. It sums over all available orbitals
 for each element.</p>
 <dl class="field-list simple">
@@ -1082,7 +1082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals">
-<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L1028-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projections_on_elements_and_orbitals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el_orb_spec</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L1028-L1057"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine.get_projections_on_elements_and_orbitals" title="Link to this definition"></a></dt>
 <dd><p>Return a dictionary of projections on elements and specific orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1104,7 +1104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure">
-<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/bandstructure.py#L1060-L1123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reconstructed_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/bandstructure.py#L1060-L1123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.bandstructure.get_reconstructed_band_structure" title="Link to this definition"></a></dt>
 <dd><p>Take a list of band structures and reconstructs
 one band structure object from all of them.</p>
 <p>This is typically very useful when you split non self consistent
@@ -1144,7 +1144,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L715-L2146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L712-L2143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store all the data from a boltztrap run.</p>
 <p>Constructor taking directly all the data generated by Boltztrap. You
@@ -1232,13 +1232,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1984-L2006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1981-L2003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L892-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L889-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
 <dd><p>Compare sbs_bz BandStructureSymmLine calculated with boltztrap with
 the sbs_ref BandStructureSymmLine as reference (from MP for
 instance), computing correlation and energy difference for eight bands
@@ -1271,7 +1271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2008-L2146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2005-L2143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>data</strong> – Dict representation.</p>
@@ -1284,7 +1284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1938-L1982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1935-L1979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
 <dd><p>Get a BoltztrapAnalyzer object from a set of files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1301,7 +1301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass">
-<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1224-L1300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1221-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Get the average effective mass tensor. We call it average because
 it takes into account all the bands
 and regions in the Brillouin zone. This is different than the standard
@@ -1355,7 +1355,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1636-L1644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1633-L1641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the carrier concentration (in cm^-3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1371,7 +1371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos">
-<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1573-L1624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1570-L1621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
 <dd><p>Get a CompleteDos object with the DOS from the interpolated projected band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1399,7 +1399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor">
-<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1360-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1357-L1416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
 <dd><p>Fermi surface complexity factor respect to calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1433,7 +1433,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity">
-<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L990-L1023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L987-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the conductivity (1/Ohm*m) in either a full 3x3 tensor
 form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1476,7 +1476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme">
-<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1421-L1528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1418-L1525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
 <dd><p>Use eigenvalues over a range of carriers, temperatures, and doping levels, to estimate the “best”
 value that can be achieved for the given target_property. Note that
 this method searches the doping dict only, not the full mu dict.</p>
@@ -1504,7 +1504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1646-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1643-L1661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the Hall carrier concentration (in cm^-3). This is the trace of
 the Hall tensor (see Boltztrap source code) Hall carrier concentration
 are not always exactly the same than carrier concentration.</p>
@@ -1522,7 +1522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds">
-<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1626-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1623-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>temp</strong> – Temperature.</p>
@@ -1535,7 +1535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor">
-<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1025-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1022-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the power factor (Seebeck^2 * conductivity) in units
 microW/(m*K^2) in either a full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1579,7 +1579,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck">
-<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L959-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L956-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
 <dd><p>Get the seebeck coefficient (microV/K) in either a
 full 3x3 tensor form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1620,7 +1620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass">
-<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1302-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1299-L1355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Seebeck effective mass calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1654,7 +1654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands">
-<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L844-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L841-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
 <dd><p>Useful to read bands from Boltztrap output and get a BandStructureSymmLine object
 comparable with that one from a DFT calculation (if the same kpt_line is
 provided). Default kpt_line and labels_dict is the standard path of high symmetry
@@ -1666,7 +1666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity">
-<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1087-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1084-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the electronic part of the thermal conductivity in either a
 full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1711,7 +1711,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt">
-<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1152-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1149-L1219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
 <dd><p>Get the ZT coefficient (S^2*cond*T/thermal cond) in either a full
 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1756,7 +1756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1805-L1936"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1802-L1933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
 <dd><p>Parse the conductivity and Hall tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1775,7 +1775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1769-L1787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1766-L1784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.intrans mainly to extract the value of scissor applied
 to the bands or some other inputs.</p>
 <dl class="field-list simple">
@@ -1793,7 +1793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1666-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1663-L1689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
 <dd><p>Parse .outputtrans file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1807,7 +1807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1789-L1803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1786-L1800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.struct file (only the volume).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1824,7 +1824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L1694-L1767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1691-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
 <dd><p>Parse .transdos (total DOS) and .transdos_x_y (partial DOS) files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1845,7 +1845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L709-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L706-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for boltztrap.
 Raised when the boltztrap gives an error.</p>
@@ -1853,7 +1853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L64-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L64-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class is used to run Boltztrap on a band structure object.</p>
 <dl class="field-list simple">
@@ -1928,25 +1928,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L681-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L678-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.bs" title="Link to this definition"></a></dt>
 <dd><p>The BandStructure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/boltztrap.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.nelec" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L523-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L523-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write inputs (optional), run BoltzTraP, and ensure
 convergence (optional).</p>
 <dl class="field-list simple">
@@ -1970,7 +1970,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def">
-<span class="sig-name descname"><span class="pre">write_def</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L339-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_def</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L339-L366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_def" title="Link to this definition"></a></dt>
 <dd><p>Write the def to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1981,7 +1981,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy">
-<span class="sig-name descname"><span class="pre">write_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L255-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L255-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_energy" title="Link to this definition"></a></dt>
 <dd><p>Write the energy to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1992,7 +1992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L502-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L502-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write the input files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2003,7 +2003,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans">
-<span class="sig-name descname"><span class="pre">write_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L425-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L425-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_intrans" title="Link to this definition"></a></dt>
 <dd><p>Write the intrans to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2014,7 +2014,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj">
-<span class="sig-name descname"><span class="pre">write_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file_proj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L368-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file_proj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L368-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_proj" title="Link to this definition"></a></dt>
 <dd><p>Write the projections to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2028,7 +2028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct">
-<span class="sig-name descname"><span class="pre">write_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L308-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_file</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L308-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.write_struct" title="Link to this definition"></a></dt>
 <dd><p>Write the structure to an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2041,7 +2041,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.compare_sym_bands">
-<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2196-L2257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2193-L2254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
 <dd><p>Compute the mean of correlation between bzt and vasp bandstructure on
 sym line, for all bands and locally (for each branches) the difference
 squared (%) if nb is specified.</p>
@@ -2049,7 +2049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.eta_from_seebeck">
-<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2277-L2284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2274-L2281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
 <dd><p>It takes a value of seebeck and adjusts the analytic seebeck until it’s equal.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2063,7 +2063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.read_cube_file">
-<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2149-L2193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2146-L2190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Cube filename.</p>
@@ -2076,14 +2076,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2287-L2300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2284-L2297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
 <dd><p>Calculate seebeck effective mass at a certain carrier concentration
 eta in kB*T units, n in cm-3, T in K, returns mass in m0 units.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2303-L2309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2300-L2306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
 <dd><p>Find the chemical potential where analytic and calculated seebeck are identical
 and then calculate the seebeck effective mass at that chemical potential and
 a certain carrier concentration n.</p>
@@ -2091,7 +2091,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_spb">
-<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/boltztrap.py#L2260-L2274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2257-L2271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
 <dd><p>Seebeck analytic formula in the single parabolic model.</p>
 </dd></dl>
 
@@ -2111,7 +2111,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L49-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L49-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic COHP object.</p>
 <dl class="field-list simple">
@@ -2129,19 +2129,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L100-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L100-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of COHP.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L192-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L192-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a COHP object from a dict representation of the COHP.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_cohp">
-<span class="sig-name descname"><span class="pre">get_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L116-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L116-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_cohp" title="Link to this definition"></a></dt>
 <dd><p>Get the COHP or ICOHP for a particular spin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2161,13 +2161,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_icohp">
-<span class="sig-name descname"><span class="pre">get_icohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L141-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L141-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_icohp" title="Link to this definition"></a></dt>
 <dd><p>Convenient alternative to get the ICOHP for a particular spin.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L145-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L145-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get the COHP for a particular energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2181,7 +2181,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi">
-<span class="sig-name descname"><span class="pre">has_antibnd_states_below_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L162-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_antibnd_states_below_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L162-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.Cohp.has_antibnd_states_below_efermi" title="Link to this definition"></a></dt>
 <dd><p>Get dict indicating if there are antibonding states below the Fermi level depending on the spin
 spin: Spin
 limit: -COHP smaller -limit will be considered.</p>
@@ -2191,12 +2191,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteCohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg_cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orb_res_cohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L209-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteCohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">avg_cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orb_res_cohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L209-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.cohp.Cohp" title="pymatgen.electronic_structure.cohp.Cohp"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cohp</span></code></a></p>
 <p>A wrapper class that defines an average COHP, and individual COHPs.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the object is consisting of COOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2207,7 +2207,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the object is consisting of COBIs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2218,7 +2218,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2229,7 +2229,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2240,7 +2240,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the COHPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2251,7 +2251,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.cohp">
-<span class="sig-name descname"><span class="pre">cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.cohp" title="Link to this definition"></a></dt>
 <dd><p>The average COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2262,7 +2262,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.icohp">
-<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.icohp" title="Link to this definition"></a></dt>
 <dd><p>The average ICOHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2273,7 +2273,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps">
-<span class="sig-name descname"><span class="pre">all_cohps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_cohps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.all_cohps" title="Link to this definition"></a></dt>
 <dd><p>A dict of COHPs for individual bonds of the form {label: COHP}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2284,7 +2284,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp">
-<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orb_res_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.orb_res_cohp" title="Link to this definition"></a></dt>
 <dd><p>Orbital-resolved COHPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2317,19 +2317,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L284-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L284-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompleteCohp.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L549-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L549-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteCohp object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L664-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fmt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L664-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a CompleteCohp object from an output file of a COHP
 calculation. Valid formats are either LMTO (for the Stuttgart
 LMTO-ASA code) or LOBSTER (for the LOBSTER code).</p>
@@ -2360,7 +2360,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label">
-<span class="sig-name descname"><span class="pre">get_cohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L335-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L335-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_cohp_by_label" title="Link to this definition"></a></dt>
 <dd><p>Get specific COHP object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2377,7 +2377,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp">
-<span class="sig-name descname"><span class="pre">get_orbital_resolved_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L482-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbital_resolved_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L482-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_orbital_resolved_cohp" title="Link to this definition"></a></dt>
 <dd><p>Get orbital-resolved COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2403,7 +2403,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list">
-<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_and_orbital_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L424-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_and_orbital_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L424-L480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_and_orbital_list" title="Link to this definition"></a></dt>
 <dd><p>Get a COHP object that includes a summed COHP divided by divisor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2423,7 +2423,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list">
-<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L371-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_cohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L371-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.CompleteCohp.get_summed_cohp_by_label_list" title="Link to this definition"></a></dt>
 <dd><p>Get a COHP object that includes a summed COHP divided by divisor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2443,12 +2443,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_length</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_translation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_orb_icohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1038-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpCollection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_atom2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_length</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_translation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_orb_icohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1038-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store IcohpValues.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if these are ICOOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2459,7 +2459,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if these are ICOOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2470,7 +2470,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if the Lobster calculation was done spin polarized or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2500,19 +2500,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Whether this a cobi.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Whether this is a coop.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue">
-<span class="sig-name descname"><span class="pre">extremum_icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1233-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extremum_icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1233-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.extremum_icohpvalue" title="Link to this definition"></a></dt>
 <dd><p>Get ICOHP/ICOOP of strongest bond.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2529,7 +2529,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label">
-<span class="sig-name descname"><span class="pre">get_icohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1112-L1136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_by_label</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1112-L1136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_by_label" title="Link to this definition"></a></dt>
 <dd><p>Get an icohp value for a certain bond as indicated by the label (bond labels starting by “1” as in
 ICOHPLIST/ICOOPLIST).</p>
 <dl class="field-list simple">
@@ -2552,7 +2552,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths">
-<span class="sig-name descname"><span class="pre">get_icohp_dict_by_bondlengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1165-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_dict_by_bondlengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1165-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_by_bondlengths" title="Link to this definition"></a></dt>
 <dd><p>Get a dict of IcohpValues corresponding to certain bond lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2569,7 +2569,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site">
-<span class="sig-name descname"><span class="pre">get_icohp_dict_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minsummedicohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxsummedicohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1181-L1231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icohp_dict_of_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minsummedicohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxsummedicohp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maxbondlength</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1181-L1231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_icohp_dict_of_site" title="Link to this definition"></a></dt>
 <dd><p>Get a dict of IcohpValue for a certain site (indicated by integer).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2592,7 +2592,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list">
-<span class="sig-name descname"><span class="pre">get_summed_icohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1138-L1163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_summed_icohp_by_label_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divisor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1138-L1163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpCollection.get_summed_icohp_by_label_list" title="Link to this definition"></a></dt>
 <dd><p>Get the sum of several ICOHP values that are indicated by a list of labels
 (labels of the bonds are the same as in ICOHPLIST/ICOOPLIST).</p>
 <dl class="field-list simple">
@@ -2615,7 +2615,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Whether it is spin polarized.</p>
 </dd></dl>
 
@@ -2623,12 +2623,12 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpValue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L858-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcohpValue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitals</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L858-L1035"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store information on an ICOHP or ICOOP value.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies" title="Link to this definition"></a></dt>
 <dd><p>Energy values for the COHP/ICOHP/COOP/ICOOP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2639,7 +2639,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.densities" title="Link to this definition"></a></dt>
 <dd><p>Density of states values for the COHP/ICOHP/COOP/ICOOP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2650,7 +2650,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian">
-<span class="sig-name descname"><span class="pre">energies_are_cartesian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies_are_cartesian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.energies_are_cartesian" title="Link to this definition"></a></dt>
 <dd><p>Whether the energies are cartesian or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2661,7 +2661,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Whether the object is a COOP/ICOOP or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2672,7 +2672,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.are_cobis">
-<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_cobis</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.are_cobis" title="Link to this definition"></a></dt>
 <dd><p>Whether the object is a COBIS/ICOBIS or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2683,7 +2683,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohp">
-<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohp" title="Link to this definition"></a></dt>
 <dd><p>A dictionary of the ICOHP/COHP values. The keys are Spin.up and Spin.down.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2694,7 +2694,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp">
-<span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_icohp" title="Link to this definition"></a></dt>
 <dd><p>The summed ICOHP/COHP values.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2705,7 +2705,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.num_bonds">
-<span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.num_bonds" title="Link to this definition"></a></dt>
 <dd><p>The number of bonds used for the average COHP (relevant for Lobster versions &lt;3.0).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2733,7 +2733,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_cobis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Tells if ICOBIs or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2744,7 +2744,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_coops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Tells if ICOOPs or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2755,7 +2755,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>Dict with ICOHPs for spin up and spin down.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2769,7 +2769,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue">
-<span class="sig-name descname"><span class="pre">icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L977-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohpvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L977-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>spin</strong> – Spin.up or Spin.down.</p>
@@ -2785,7 +2785,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital">
-<span class="sig-name descname"><span class="pre">icohpvalue_orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbitals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L990-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">icohpvalue_orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbitals</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">Spin.up</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L990-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.icohpvalue_orbital" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -2804,7 +2804,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Tells if spin polarized calculation or not.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2815,7 +2815,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id6">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_bonds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd><p>Tells the number of bonds for which the ICOHP value is an average.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2826,7 +2826,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id7">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd><p>Sums ICOHPs of both spin channels for spin polarized compounds.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2840,7 +2840,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_orbital_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summed_orbital_icohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/cohp.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.IcohpValue.summed_orbital_icohp" title="Link to this definition"></a></dt>
 <dd><p>Sums orbital-resolved ICOHPs of both spin channels for spin-polarized compounds.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2856,7 +2856,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range">
-<span class="sig-name descname"><span class="pre">get_integrated_cohp_in_energy_range</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_E_Fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/cohp.py#L1281-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integrated_cohp_in_energy_range</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relative_E_Fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/cohp.py#L1281-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.cohp.get_integrated_cohp_in_energy_range" title="Link to this definition"></a></dt>
 <dd><p>Integrate CompleteCohp objects which include data on integrated COHPs
 :param cohp: CompleteCohp object
 :param label: label of the COHP data
@@ -2887,7 +2887,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 such as the Spin, Orbital, etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L85-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Magmom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.core.Magmom" title="pymatgen.electronic_structure.core.Magmom"><span class="pre">Magmom</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L85-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>New class in active development. Use with caution, feedback is
 appreciated.</p>
@@ -2938,7 +2938,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.are_collinear">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L356-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">are_collinear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L356-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.are_collinear" title="Link to this definition"></a></dt>
 <dd><p>Check if a set of magnetic moments are collinear with each other.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2952,7 +2952,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L156-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_global_moment_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">global_moment</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L156-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_global_moment_and_saxis" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to initialize Magmom from a given global
 magnetic moment, i.e. magnetic moment with saxis=(0,0,1), and
 provided saxis.</p>
@@ -2970,7 +2970,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L382-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L382-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.from_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
 <dd><p>Obtaining a Magmom object from a magnetic moment provided
 relative to crystal axes.</p>
 <p>Used for obtaining moments from magCIF file.</p>
@@ -2989,7 +2989,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis">
-<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L257-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_00t_magmom_with_xyz_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L257-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_00t_magmom_with_xyz_saxis" title="Link to this definition"></a></dt>
 <dd><p>For internal implementation reasons, in non-collinear calculations VASP prefers the following.</p>
 <blockquote>
 <div><p>MAGMOM = 0 0 total_magnetic_moment
@@ -3015,7 +3015,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L312-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_consistent_set_and_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L312-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_consistent_set_and_saxis" title="Link to this definition"></a></dt>
 <dd><p>Ensure a list of magmoms use the same spin axis.
 Returns a tuple of a list of Magmoms and their global spin axis.</p>
 <dl class="field-list simple">
@@ -3036,7 +3036,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment">
-<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L208-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">saxis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L208-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment" title="Link to this definition"></a></dt>
 <dd><p>Get magnetic moment relative to a given spin quantization axis.
 If no axis is provided, moment will be given relative to the
 Magmom’s internal spin quantization axis, i.e. equivalent to
@@ -3053,7 +3053,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes">
-<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L403-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_moment_relative_to_crystal_axes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L403-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_moment_relative_to_crystal_axes" title="Link to this definition"></a></dt>
 <dd><p>If scalar magmoms, moments will be given arbitrarily along z.
 Used for writing moments to magCIF file.</p>
 <dl class="field-list simple">
@@ -3068,7 +3068,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_suggested_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L329-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_suggested_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L329-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_suggested_saxis" title="Link to this definition"></a></dt>
 <dd><p>Get a suggested spin axis for a set of magmoms,
 taking the largest magnetic moment as the reference. For calculations
 with collinear spins, this would give a sensible saxis for a ncl
@@ -3085,7 +3085,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis">
-<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L248-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_xyz_magmom_with_001_saxis</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L248-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.get_xyz_magmom_with_001_saxis" title="Link to this definition"></a></dt>
 <dd><p>Get a Magmom in the default setting of saxis = [0, 0, 1] and
 the magnetic moment rotated as required.</p>
 <dl class="field-list simple">
@@ -3097,13 +3097,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.global_moment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">global_moment</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.global_moment" title="Link to this definition"></a></dt>
 <dd><p>The magnetic moment defined in an arbitrary global reference frame as an np.array of length 3.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.have_consistent_saxis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L294-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">have_consistent_saxis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">magmoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L294-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.have_consistent_saxis" title="Link to this definition"></a></dt>
 <dd><p>Check that all Magmom objects in a list have a consistent spin quantization axis.
 To write MAGMOM tags to a VASP INCAR, a global SAXIS value for all magmoms has to be used.
 If saxis are inconsistent, can create consistent set with:
@@ -3120,7 +3120,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Magmom.projection">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Magmom.projection" title="Link to this definition"></a></dt>
 <dd><p>Projects moment along spin quantization axis. Useful for obtaining
 collinear approximation for slightly non-collinear magmoms.</p>
 <dl class="field-list simple">
@@ -3134,138 +3134,138 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L50-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L50-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for specific orbitals. The indices are the order in
 which the orbitals are reported in VASP and has no special meaning.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dx2">
-<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dx2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">8</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dx2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxy">
-<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dxy</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dxz">
-<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dxz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">7</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dxz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dyz">
-<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dyz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dyz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.dz2">
-<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dz2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">6</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.dz2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f0">
-<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f0</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f1">
-<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">13</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f2">
-<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">14</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f3">
-<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">15</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_1">
-<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_1</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">11</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_2">
-<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_2</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">10</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.f_3">
-<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f_3</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">9</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.f_3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.orbital_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">orbital_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.orbital_type" title="Link to this definition"></a></dt>
 <dd><p>OrbitalType of an orbital.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.px">
-<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">px</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.px" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.py">
-<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">py</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.py" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.pz">
-<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pz</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.pz" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Orbital.s">
-<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Orbital.s" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L37-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L37-L47"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for orbital type. Indices are the azimuthal quantum number l.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.d">
-<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.d" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.f">
-<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.f" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.p">
-<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.p" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.OrbitalType.s">
-<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">s</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.OrbitalType.s" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/core.py#L21-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/core.py#L21-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type for Spin. Only up and down. Usage: Spin.up, Spin.down.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.down">
-<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">down</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.down" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.core.Spin.up">
-<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">up</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.core.Spin.up" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -3276,7 +3276,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module defines classes to represent the density of states, etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L592-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L592-L1289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a></p>
 <p>This wrapper class defines a total dos, and also provides a list of PDos.
 Mainly used by pymatgen.io.vasp.Vasprun to create a complete Dos from
@@ -3284,7 +3284,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 manually.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the CompleteDos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3295,7 +3295,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.pdos" title="Link to this definition"></a></dt>
 <dd><p>Dict of partial densities of the form {Site:{Orbital:{Spin:Densities}}}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3318,13 +3318,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1271-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1267-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompleteDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1189-L1202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1185-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert a fingerprint into a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3341,13 +3341,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1256-L1269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1252-L1265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_center">
-<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L833-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L829-L856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band center, defined as the first moment
 relative to the Fermi level</p>
 <blockquote>
@@ -3379,7 +3379,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_filling">
-<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L785-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L785-L827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band filling, defined as the zeroth moment
 up to the Fermi level.</p>
 <dl class="field-list simple">
@@ -3402,7 +3402,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis">
-<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L919-L947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L915-L943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected kurtosis, defined as the fourth standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^4 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3434,7 +3434,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness">
-<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L889-L917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L885-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected skewness, defined as the third standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^3 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3466,7 +3466,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_width">
-<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L862-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L858-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected band width, defined as the square root of the second moment</dt><dd><p>sqrt(int_{-inf}^{+inf} rho(E)*(E-E_center)^2 dE/int_{-inf}^{+inf} rho(E) dE)</p>
 </dd>
@@ -3496,7 +3496,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp">
-<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NamedTuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1093-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NamedTuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1089-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
 <dd><p>Generate the DOS fingerprint.</p>
 <p>Based on work of:</p>
 <p>F. Knoop, T. A. r Purcell, M. Scheffler, C. Carbogno, J. Open Source Softw. 2020, 5, 2671.
@@ -3533,7 +3533,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tanimoto</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1204-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tanimoto</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1200-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
 <dd><p>Calculate the similarity index (dot product) of two fingerprints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3560,7 +3560,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_element_dos">
-<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L721-L735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L721-L735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3571,7 +3571,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos">
-<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L737-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L737-L757"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element and spd projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3588,7 +3588,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform">
-<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1014-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1010-L1050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
 <dd><p>Return the Hilbert transform of the orbital-projected density of states,
 often plotted for a Newns-Anderson analysis.</p>
 <dl class="field-list simple">
@@ -3607,7 +3607,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_n_moment">
-<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L949-L1012"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L945-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the nth moment of the DOS centered around the orbital-projected band center, defined as</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^n dE/int_{-inf}^{+inf} rho(E) dE</p>
 </dd>
@@ -3636,13 +3636,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_normalized">
-<span class="sig-name descname"><span class="pre">get_normalized</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L629-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_normalized</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L629-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_normalized" title="Link to this definition"></a></dt>
 <dd><p>Get a normalized version of the CompleteDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_dos">
-<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L652-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L652-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the total Dos for a site (all orbitals).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3656,7 +3656,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos">
-<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L640-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L640-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a particular orbital of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3673,7 +3673,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos">
-<span class="sig-name descname"><span class="pre">get_site_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L664-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L664-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected Dos of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3690,7 +3690,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos">
-<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L682-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L682-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the t2g, eg projected DOS for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3707,7 +3707,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos">
-<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L705-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L705-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3721,7 +3721,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge">
-<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1056-L1091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1052-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
 <dd><p>Get the orbital-projected upper band edge. The definition by Xin et al.
 Phys. Rev. B, 89, 115114 (2014) is used, which is the highest peak position of the
 Hilbert transform of the orbital-projected DOS.</p>
@@ -3744,7 +3744,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.spin_polarization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.spin_polarization" title="Link to this definition"></a></dt>
 <dd><p>Calculate spin polarization at Fermi level. If the
 calculation is not spin-polarized, None will be returned.</p>
 <p>See Sanvito et al., doi: 10.1126/sciadv.1602241 for an example usage.</p>
@@ -3766,13 +3766,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L30-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L30-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><code class="xref py py-class docutils literal notranslate"><span class="pre">Spectrum</span></code></a></p>
 <p>Replacement basic DOS object. All other DOS objects are extended versions
 of this object. Work in progress.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.energies" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3783,7 +3783,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.densities" title="Link to this definition"></a></dt>
 <dd><p>A dict of spin densities, e.g. {Spin.up: […], Spin.down: […]}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3794,7 +3794,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3816,17 +3816,17 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.XLABEL">
-<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.XLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">XLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Energy'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.XLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.YLABEL">
-<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Density'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.YLABEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">YLABEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'Density'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.YLABEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_cbm_vbm">
-<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L94-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L94-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_cbm_vbm" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the cbm and vbm.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3849,7 +3849,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_gap">
-<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L135-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_gap" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3869,7 +3869,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.DOS.get_interpolated_gap">
-<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L55-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L55-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.DOS.get_interpolated_gap" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3895,13 +3895,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_vol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L164-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm_vol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L164-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic DOS object. All other DOS objects are extended versions of this
 object.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.energies" title="Link to this definition"></a></dt>
 <dd><p>The sequence of energies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3912,7 +3912,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.densities">
-<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">densities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.densities" title="Link to this definition"></a></dt>
 <dd><p>A dict of spin densities, e.g. {Spin.up: […], Spin.down: […]}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3923,7 +3923,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/electronic_structure/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3946,19 +3946,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L365-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L365-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Dos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L356-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L356-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get Dos object from dict representation of Dos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_cbm_vbm">
-<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L293-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cbm_vbm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L293-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_cbm_vbm" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the cbm and vbm.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3981,7 +3981,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_densities">
-<span class="sig-name descname"><span class="pre">get_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L192-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L192-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the density of states for a particular spin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3996,7 +3996,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_gap">
-<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L328-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L328-L342"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_gap" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4016,7 +4016,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_interpolated_gap">
-<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Floats</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L259-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abs_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Floats</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L259-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_gap" title="Link to this definition"></a></dt>
 <dd><p>Expects a DOS object and finds the gap.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4040,7 +4040,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L245-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L245-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get interpolated density for a particular energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4057,7 +4057,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.Dos.get_smeared_densities">
-<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L213-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L213-L228"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.Dos.get_smeared_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the Dict representation of the densities, {Spin: densities},
 but with a Gaussian smearing of std dev sigma.</p>
 <dl class="field-list simple">
@@ -4074,7 +4074,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FermiDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelecs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L376-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FermiDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelecs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L376-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This wrapper class helps relate the density of states, doping levels
 (i.e. carrier concentrations) and corresponding fermi levels. A negative
@@ -4098,19 +4098,19 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L579-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L579-L589"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Dos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L569-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L569-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get Dos object from dict representation of Dos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_doping">
-<span class="sig-name descname"><span class="pre">get_doping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fermi_level</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L443-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fermi_level</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L443-L471"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_doping" title="Link to this definition"></a></dt>
 <dd><p>Calculate the doping (majority carrier concentration) at a given
 Fermi level  and temperature. A simple Left Riemann sum is used for
 integrating the density of states over energy &amp; equilibrium Fermi-Dirac
@@ -4133,7 +4133,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_fermi">
-<span class="sig-name descname"><span class="pre">get_fermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L525-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rtol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L525-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi" title="Link to this definition"></a></dt>
 <dd><p>Find the Fermi level at which the doping concentration at the given
 temperature (T) is equal to concentration. A greedy algorithm is used
 where the relative error is minimized by calculating the doping at a
@@ -4163,7 +4163,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated">
-<span class="sig-name descname"><span class="pre">get_fermi_interextrapolated</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_ref</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000000000.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L473-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_fermi_interextrapolated</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">concentration</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_ref</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10000000000.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L473-L523"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.FermiDos.get_fermi_interextrapolated" title="Link to this definition"></a></dt>
 <dd><p>Similar to get_fermi except that when get_fermi fails to converge,
 an interpolated or extrapolated fermi is returned with the assumption
 that the Fermi level changes linearly with log(abs(concentration)).</p>
@@ -4192,7 +4192,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1298-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1292-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">CompleteDos</span></code></a></p>
 <p>Extended CompleteDOS for Lobster.</p>
 <dl class="field-list simple">
@@ -4209,13 +4209,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1402-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1397-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Hydrate CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos">
-<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1380-L1400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1375-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element and spd projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4232,7 +4232,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos">
-<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1301-L1334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1295-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a particular orbital of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4253,7 +4253,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos">
-<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1336-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1330-L1353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the t2g, eg projected DOS for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4271,7 +4271,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos">
-<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1361-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1355-L1373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected Dos.
 For example, if 3s and 4s are included in the basis of some element, they will be both summed in the orbital
 projected DOS.</p>
@@ -4289,7 +4289,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.add_densities">
-<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1418-L1428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1413-L1423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
 <dd><p>Sum two densities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4306,7 +4306,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.f0">
-<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/dos.py#L1438-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1433-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
 <dd><p>Fermi-Dirac distribution function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4331,7 +4331,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2232-L2787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2233-L2788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A joint, aligned band structure and density of states plot. Contributions
 from Jan Pohls as well as the online example from Germain Salvato-Vallverdu:
@@ -4360,7 +4360,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2289-L2554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2290-L2555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4384,7 +4384,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L272-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L272-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot or get data to facilitate the plotting of band structure.</p>
 <dl class="field-list simple">
@@ -4394,13 +4394,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.add_bs">
-<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L317-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L317-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.add_bs" title="Link to this definition"></a></dt>
 <dd><p>Add bands objects to the BSPlotter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L399-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_ref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">split_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L399-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4444,7 +4444,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L571-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_k</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_np</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L571-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructures plot.
 Multiple bandstructure objs are plotted together if they have the
 same high symm path.</p>
@@ -4472,7 +4472,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks">
-<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L750-L786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L750-L786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4488,7 +4488,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old">
-<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L788-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks_old</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L788-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.get_ticks_old" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4504,7 +4504,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin">
-<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L873-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L873-L891"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
 <dd><p>Plot the Brillouin zone.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4518,7 +4518,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.plot_compare">
-<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L827-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L827-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.plot_compare" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. One is in red the other in blue
 (no difference in spins). The two band structures need to be defined
 on the same symmetry lines! and the distance between symmetry lines is
@@ -4541,7 +4541,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L736-L748"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L736-L748"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4558,7 +4558,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L720-L734"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smooth_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L720-L734"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4580,7 +4580,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L894-L2229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L894-L2230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="pymatgen.electronic_structure.plotter.BSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate plotting of projected
 band structure along orbitals, elements or sites.</p>
@@ -4594,7 +4594,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L1073-L1169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L1073-L1169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for different elements.</p>
 <p>The blue and red colors are for spin up and spin down
 The size of the dot in the plot corresponds to the value
@@ -4615,7 +4615,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color">
-<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L1171-L1262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_elt_projected_plots_color</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elt_ordered</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L1171-L1262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_elt_projected_plots_color" title="Link to this definition"></a></dt>
 <dd><p>Generate a pyplot plot where the band structure
 line color depends on the element of the band. where each
 element is associated with red, green or blue.</p>
@@ -4645,7 +4645,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L952-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_linewidth</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">marker_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L952-L1071"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots" title="Link to this definition"></a></dt>
 <dd><p>Generate a plot with subplots for each element-orbital pair.</p>
 <p>The orbitals are named as in the FATBAND file, e.g. “2p” or “2p_x”.</p>
 <p>he blue and red colors are for spin up and spin down
@@ -4674,7 +4674,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb">
-<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L1554-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projected_plots_dots_patom_pmorb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dictio</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dictpa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_atoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sum_morbs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_to_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vbm_cbm_marker</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selected_branches</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_h_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(12,</span> <span class="pre">8)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_column</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L1554-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected.get_projected_plots_dots_patom_pmorb" title="Link to this definition"></a></dt>
 <dd><p>Return a plot composed of subplots for different atoms and orbitals (subshell
 orbitals such as ‘s’, ‘p’, ‘d’ and ‘f’ defined by azimuthal quantum numbers l = 0,
 1, 2 and 3, respectively or individual orbitals like ‘px’, ‘py’ and ‘pz’ defined
@@ -4749,7 +4749,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2790-L3664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2791-L3665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot Boltztrap data.</p>
 <dl class="field-list simple">
@@ -4759,7 +4759,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers">
-<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3620-L3641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3621-L3642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4773,7 +4773,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2897-L2954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2898-L2955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Fermi surface complexity
 factor calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -4799,7 +4799,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop">
-<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3398-L3449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3399-L3450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -4820,7 +4820,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu">
-<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2986-L3022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2987-L3023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4840,7 +4840,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp">
-<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3149-L3202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3150-L3203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4860,7 +4860,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos">
-<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3607-L3618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3608-L3619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
 <dd><p>Plot dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4874,7 +4874,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3553-L3605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3554-L3606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of doping levels
 for different temperatures.</p>
 <dl class="field-list simple">
@@ -4895,7 +4895,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3311-L3352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3312-L3353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of temperature
 for different doping levels.</p>
 <dl class="field-list simple">
@@ -4915,7 +4915,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers">
-<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3643-L3664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3644-L3665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the Hall carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4929,7 +4929,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop">
-<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3451-L3497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3452-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4949,7 +4949,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3024-L3061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3025-L3062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the power factor in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4969,7 +4969,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp">
-<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3204-L3256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3205-L3257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4989,7 +4989,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop">
-<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3354-L3396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3355-L3397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5008,7 +5008,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2837-L2895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2838-L2896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Seebeck effective mass
 calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -5034,7 +5034,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L2956-L2984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2957-L2985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the seebeck coefficient in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5052,7 +5052,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp">
-<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3100-L3147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3101-L3148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck coefficient in function of temperature for different
 doping levels.</p>
 <dl class="field-list simple">
@@ -5072,7 +5072,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop">
-<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3499-L3551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3500-L3552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5093,7 +5093,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu">
-<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3063-L3098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3064-L3099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the ZT as function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5116,7 +5116,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp">
-<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3258-L3309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3259-L3310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5141,7 +5141,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3667-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3668-L3889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap
 populations (COOPs). It is modeled after the DosPlotter object.</p>
@@ -5159,7 +5159,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp">
-<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3687-L3703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3688-L3704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
 <dd><p>Add a COHP for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5173,7 +5173,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict">
-<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3705-L3716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3706-L3717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of COHPs with an optional sorting function
 for the keys.</p>
 <dl class="field-list simple">
@@ -5188,7 +5188,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict">
-<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3718-L3727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3719-L3728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added COHPs as a json-serializable dict. Note that if you
 have specified smearing for the COHP plot, the populations returned
 will be the smeared and not the original populations.</p>
@@ -5205,7 +5205,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3729-L3863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3730-L3864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5231,7 +5231,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3865-L3876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3866-L3877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5248,7 +5248,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L3878-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3879-L3889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5266,7 +5266,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L53-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L53-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot DOSs. The interface is extremely flexible given there are many
 different ways in which people want to view DOS.
@@ -5295,7 +5295,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos">
-<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L87-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L87-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos" title="Link to this definition"></a></dt>
 <dd><p>Add a DOS for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5309,7 +5309,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict">
-<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L105-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L105-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of DOSs, with an optional sorting
 function for the keys.</p>
 <dl class="field-list simple">
@@ -5324,7 +5324,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict">
-<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L117-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L117-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.</p>
@@ -5341,7 +5341,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L128-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L128-L240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5365,7 +5365,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L242-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L242-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5384,7 +5384,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.DosPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L257-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta_dashed</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L257-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.DosPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5404,7 +5404,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.fold_point">
-<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4216-L4247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4217-L4248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
 <dd><p>Folds a point with coordinates p inside the first Brillouin zone of the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5423,7 +5423,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L4310-L4371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4311-L4372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D representation of the Brillouin zone of the structure.
 Can add to the plot paths, labels and kpoints.</p>
 <dl class="field-list simple">
@@ -5487,7 +5487,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L4287-L4307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4288-L4308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot (as a matplotlib object) of the symmetry line path in</dt><dd><p>the Brillouin Zone.</p>
 </dd>
@@ -5549,7 +5549,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_ellipsoid">
-<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4374-L4461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4375-L4462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D ellipsoid rappresenting the Hessian matrix in input.
 Useful to get a graphical visualization of the effective mass
 of a band in a single k-point.</p>
@@ -5582,7 +5582,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_fermi_surface">
-<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L3891-L4077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L3892-L4078"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
 <dd><p>Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI
 mode.</p>
 <p>The easiest way to use this plotter is:</p>
@@ -5651,7 +5651,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_labels">
-<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4177-L4213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4178-L4214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
 <dd><p>Add labels to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5674,7 +5674,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_lattice_vectors">
-<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4111-L4138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4112-L4139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
 <dd><p>Add the basis vectors of the lattice provided to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5693,7 +5693,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_path">
-<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4141-L4174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4142-L4175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
 <dd><p>Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5716,7 +5716,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_points">
-<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4250-L4284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4251-L4285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
 <dd><p>Add Points to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5740,7 +5740,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_wigner_seitz">
-<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../electronic_structure/plotter.py#L4080-L4108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4081-L4109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
 <dd><p>Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.entries.html b/docs/pymatgen.entries.html
index c12792b1c1e..496fe8bf9cf 100644
--- a/docs/pymatgen.entries.html
+++ b/docs/pymatgen.entries.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.entries package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.entries package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -248,7 +248,7 @@
 and PDEntry inherit from this class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/__init__.py#L33-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/__init__.py#L33-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A lightweight object containing the energy associated with
 a specific chemical composition. This base class is not
@@ -267,49 +267,49 @@
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/__init__.py#L123-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/__init__.py#L123-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.composition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">composition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.composition" title="Link to this definition"></a></dt>
 <dd><p>The composition of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.elements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.elements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">elements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.elements" title="Link to this definition"></a></dt>
 <dd><p>The set of elements in the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.energy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>The energy per atom of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.formula" title="Link to this definition"></a></dt>
 <dd><p>The formula of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.is_element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.is_element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.is_element" title="Link to this definition"></a></dt>
 <dd><p>Whether composition of entry is an element.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/__init__.py#L93-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/__init__.py#L93-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -321,7 +321,7 @@
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.Entry.reduced_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.reduced_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">reduced_formula</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.Entry.reduced_formula" title="Link to this definition"></a></dt>
 <dd><p>The reduced formula of the entry.</p>
 </dd></dl>
 
@@ -336,7 +336,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 functionals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AnionCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnionCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L245-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AnionCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L245-L334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AnionCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.AnionCorrection" title="pymatgen.entries.compatibility.AnionCorrection"><code class="xref py py-class docutils literal notranslate"><span class="pre">AnionCorrection</span></code></a></p>
 <p>Correct anion energies to obtain the right formation energies. Note that
 this depends on calculations being run within the same input set.</p>
@@ -354,7 +354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.AqueousCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AqueousCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L337-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AqueousCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L337-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.AqueousCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.AqueousCorrection" title="pymatgen.entries.compatibility.AqueousCorrection"><code class="xref py py-class docutils literal notranslate"><span class="pre">AqueousCorrection</span></code></a></p>
 <p>This class implements aqueous phase compound corrections for elements
 and H2O.</p>
@@ -371,14 +371,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Compatibility</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L514-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Compatibility</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L514-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract Compatibility class, not intended for direct use.
 Compatibility classes are used to correct the energies of an entry or a set
 of entries. All Compatibility classes must implement get_adjustments() method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.explain">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L634-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L634-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.explain" title="Link to this definition"></a></dt>
 <dd><p>Prints an explanation of the energy adjustments applied by the
 Compatibility class. Inspired by the “explain” methods in many database
 methodologies.</p>
@@ -391,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.get_adjustments">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L520-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L520-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the energy adjustments for a ComputedEntry.</p>
 <p>This method must generate a list of EnergyAdjustment objects
 of the appropriate type (constant, composition-based, or temperature-based)
@@ -419,7 +419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entries">
-<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">AnyComputedEntry</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L557-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">AnyComputedEntry</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ignore'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">AnyComputedEntry</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L557-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entries" title="Link to this definition"></a></dt>
 <dd><p>Process a sequence of entries with the chosen Compatibility scheme.</p>
 <p>Warning: This method changes entries in place! All changes can be undone and original entries
 restored by setting entry.energy_adjustments = [].</p>
@@ -453,7 +453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Compatibility.process_entry">
-<span class="sig-name descname"><span class="pre">process_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L541-L555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L541-L555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Compatibility.process_entry" title="Link to this definition"></a></dt>
 <dd><p>Process a single entry with the chosen Corrections. Note
 that this method will change the data of the original entry.</p>
 <dl class="field-list simple">
@@ -473,7 +473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CompatibilityError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompatibilityError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L77-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CompatibilityError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompatibilityError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L77-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CompatibilityError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Compatibility. Raised by attempting correction
 on incompatible calculation.</p>
@@ -481,7 +481,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Correction</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L83-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Correction</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L83-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A Correction class is a pre-defined scheme for correction a computed
 entry based on the type and chemistry of the structure and the
@@ -489,7 +489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 correct_entry method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.correct_entry">
-<span class="sig-name descname"><span class="pre">correct_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L105-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.correct_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">correct_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L105-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.correct_entry" title="Link to this definition"></a></dt>
 <dd><p>Corrects a single entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -506,7 +506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.Correction.get_correction">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L90-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.get_correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L90-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.Correction.get_correction" title="Link to this definition"></a></dt>
 <dd><p>Get correction and uncertainty for a single entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -525,7 +525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionsList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">corrections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><span class="pre">Correction</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L658-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionsList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">corrections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><span class="pre">Correction</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L658-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>The CorrectionsList class combines a list of corrections to be applied to
 an entry or a set of entries. Note that some of the Corrections have
@@ -547,7 +547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.explain">
-<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L763-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.explain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">explain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L763-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.explain" title="Link to this definition"></a></dt>
 <dd><p>Prints an explanation of the corrections that are being applied for a
 given compatibility scheme. Inspired by the “explain” methods in many
 database methodologies.</p>
@@ -560,13 +560,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L683-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><span class="pre">EnergyAdjustment</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L683-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the list of energy adjustments to be applied to an entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict">
-<span class="sig-name descname"><span class="pre">get_corrections_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L700-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_corrections_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L700-L717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_corrections_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the correction values and uncertainties applied to a particular entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -587,7 +587,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict">
-<span class="sig-name descname"><span class="pre">get_explanation_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L719-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_explanation_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L719-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.CorrectionsList.get_explanation_dict" title="Link to this definition"></a></dt>
 <dd><p>Explain the corrections applied for a given compatibility scheme. Inspired by the
 “explain” methods in many database methodologies.</p>
 <dl class="field-list simple">
@@ -616,7 +616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.GasCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GasCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L207-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GasCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L207-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.GasCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.GasCorrection" title="pymatgen.entries.compatibility.GasCorrection"><code class="xref py py-class docutils literal notranslate"><span class="pre">GasCorrection</span></code></a></p>
 <p>Correct gas energies to obtain the right formation energies. Note that
 this depends on calculations being run within the same input set.
@@ -630,7 +630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITAqueousCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L1191-L1229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITAqueousCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L1191-L1229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITAqueousCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -656,7 +656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MITCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L1151-L1188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'GGA'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Advanced'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L1151-L1188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MITCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -682,7 +682,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProject2020Compatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProject2020Compatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L839-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProject2020Compatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L839-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProject2020Compatibility" title="pymatgen.entries.compatibility.MaterialsProject2020Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">MaterialsProject2020Compatibility</span></code></a></p>
 <p>This class implements the Materials Project 2020 energy correction scheme, which
 incorporates uncertainty quantification and allows for mixing of GGA and GGA+U entries
@@ -757,7 +757,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L1232-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectAqueousCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L1232-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility" title="pymatgen.entries.compatibility.MaterialsProjectAqueousCompatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">MaterialsProjectAqueousCompatibility</span></code></a></p>
 <p>This class implements the Aqueous energy referencing scheme for constructing
 Pourbaix diagrams from DFT energies, as described in Persson et al.</p>
@@ -810,7 +810,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.MaterialsProjectCompatibility">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L786-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectCompatibility</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">compat_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Advanced'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correct_peroxide</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L786-L826"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.MaterialsProjectCompatibility" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.CorrectionsList" title="pymatgen.entries.compatibility.CorrectionsList"><code class="xref py py-class docutils literal notranslate"><span class="pre">CorrectionsList</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Note that this should only be used for VASP calculations using the
@@ -837,7 +837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><span class="pre">VaspInputSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L133-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><span class="pre">VaspInputSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_hash</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L133-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Correction" title="pymatgen.entries.compatibility.Correction"><code class="xref py py-class docutils literal notranslate"><span class="pre">Correction</span></code></a></p>
 <p>Check that POTCARs are valid within a pre-defined input set. This
 ensures that calculations performed using different InputSets are not
@@ -864,7 +864,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.PotcarCorrection.get_correction">
-<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L172-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ufloat</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L172-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.PotcarCorrection.get_correction" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>entry</strong> (<em>AnyComputedEntry</em>) – ComputedEntry or ComputedStructureEntry.</p>
@@ -888,7 +888,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.UCorrection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L426-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UCorrection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L426-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.UCorrection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.UCorrection" title="pymatgen.entries.compatibility.UCorrection"><code class="xref py py-class docutils literal notranslate"><span class="pre">UCorrection</span></code></a></p>
 <p>This class implements the GGA/GGA+U mixing scheme, which allows mixing of
 entries. Entry.parameters must contain a “hubbards” key which is a dict
@@ -920,7 +920,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.compatibility.needs_u_correction">
-<span class="sig-name descname"><span class="pre">needs_u_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438}}</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/compatibility.py#L1520-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.needs_u_correction" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">needs_u_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">-1.638,</span> <span class="pre">'Cr':</span> <span class="pre">-1.999,</span> <span class="pre">'Fe':</span> <span class="pre">-2.256,</span> <span class="pre">'Mn':</span> <span class="pre">-1.668,</span> <span class="pre">'Mo':</span> <span class="pre">-3.202,</span> <span class="pre">'Ni':</span> <span class="pre">-2.541,</span> <span class="pre">'V':</span> <span class="pre">-1.7,</span> <span class="pre">'W':</span> <span class="pre">-4.438}}</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/compatibility.py#L1520-L1543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.compatibility.needs_u_correction" title="Link to this definition"></a></dt>
 <dd><p>Check if a composition is Hubbard U-corrected in the Materials Project 2020
 GGA/GGA+U mixing scheme.</p>
 <dl class="field-list simple">
@@ -954,7 +954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 diagram analysis.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Composition-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L161-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Composition-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L161-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>An energy adjustment applied to a ComputedEntry based on the atomic composition.
 Used in various DFT energy correction schemes.</p>
@@ -975,13 +975,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L209-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L209-L216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -993,13 +993,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.CompositionEnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
@@ -1007,7 +1007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L280-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L280-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><code class="xref py py-class docutils literal notranslate"><span class="pre">Entry</span></code></a></p>
 <p>Lightweight Entry object for computed data. Contains facilities
 for applying corrections to the energy attribute and for storing
@@ -1037,53 +1037,53 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L509-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L509-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L531-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L531-L540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the total energy correction / adjustment applied to the entry in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the total energy correction / adjustment applied to the entry in eV/atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the uncertainty of the energy adjustments applied to the entry in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">correction_uncertainty_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.correction_uncertainty_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the uncertainty of the energy adjustments applied to the entry in eV/atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.energy" title="Link to this definition"></a></dt>
 <dd><p>The <em>corrected</em> energy of the entry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L476-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L476-L507"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1096,7 +1096,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L403-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L403-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1108,14 +1108,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the <em>uncorrected</em> energy of the entry.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncorrected_energy_per_atom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedEntry.uncorrected_energy_per_atom" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 float: the <em>uncorrected</em> energy of the entry, normalized by atoms in eV/atom.</p>
 </dd></dl>
@@ -1124,7 +1124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L543-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L543-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedEntry</span></code></a></p>
 <p>A heavier version of ComputedEntry which contains a structure as well. The
 structure is needed for some analyses.</p>
@@ -1154,19 +1154,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L606-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L606-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L672-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L672-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of the ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L612-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L612-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1179,7 +1179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L647-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'formula_unit'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'atom'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'formula_unit'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L647-L670"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize the entry’s composition and energy. The structure remains unchanged.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1191,7 +1191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ComputedStructureEntry.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ComputedStructureEntry.structure" title="Link to this definition"></a></dt>
 <dd><p>The structure of the entry.</p>
 </dd></dl>
 
@@ -1199,7 +1199,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConstantEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L105-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConstantEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Constant</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L105-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>A constant energy adjustment applied to a ComputedEntry. Useful in energy referencing
 schemes such as the Aqueous energy referencing scheme.</p>
@@ -1218,13 +1218,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L137-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L137-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -1238,7 +1238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Manual</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L45-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Manual</span> <span class="pre">adjustment'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L45-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Lightweight class to contain information about an energy adjustment or
 energy correction.</p>
@@ -1256,13 +1256,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.explain">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>Return an explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.normalize">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L83-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L83-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Scale the value of the current energy adjustment by factor in-place.</p>
 <p>This method is utilized in ComputedEntry.normalize() to scale the energies to a formula unit basis
 (e.g. E_Fe6O9 = 3 x E_Fe2O3).</p>
@@ -1270,13 +1270,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The uncertainty in the value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.EnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.EnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy correction in eV.</p>
 </dd></dl>
 
@@ -1284,7 +1284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GibbsComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">formation_enthalpy_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L685-L975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GibbsComputedStructureEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">formation_enthalpy_per_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'SISSO'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SISSO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_adjustments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L685-L975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">ComputedStructureEntry</span></code></a></p>
 <p>An extension to ComputedStructureEntry which includes the estimated Gibbs
 free energy of formation via a machine-learned model.</p>
@@ -1314,13 +1314,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L939-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L939-L946"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L948-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L948-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1333,7 +1333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L917-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L917-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_entries" title="Link to this definition"></a></dt>
 <dd><p>Constructor method for initializing GibbsComputedStructureEntry objects from
 T = 0 K ComputedStructureEntry objects, as acquired from a thermochemical
 database e.g. The Materials Project.</p>
@@ -1362,7 +1362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pd</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L883-L915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_pd</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pd</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gibbs_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'SISSO'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L883-L915"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.from_pd" title="Link to this definition"></a></dt>
 <dd><p>Constructor method for initializing a list of GibbsComputedStructureEntry
 objects from an existing T = 0 K phase diagram composed of
 ComputedStructureEntry objects, as acquired from a thermochemical database;
@@ -1392,7 +1392,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso">
-<span class="sig-name descname"><span class="pre">gf_sisso</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L762-L810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gf_sisso</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L762-L810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.GibbsComputedStructureEntry.gf_sisso" title="Link to this definition"></a></dt>
 <dd><p>Gibbs Free Energy of formation as calculated by SISSO descriptor from Bartel
 et al. (2018). Units: eV (not normalized).</p>
 <p>WARNING: This descriptor only applies to solids. The implementation here
@@ -1420,7 +1420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.ManualEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ManualEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L148-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ManualEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L148-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.ManualEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.ConstantEnergyAdjustment" title="pymatgen.entries.computed_entries.ConstantEnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">ConstantEnergyAdjustment</span></code></a></p>
 <p>A manual energy adjustment applied to a ComputedEntry.</p>
 <dl class="field-list simple">
@@ -1432,7 +1432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemperatureEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_deg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_deg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Temperature-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L219-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemperatureEnergyAdjustment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adj_per_deg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uncertainty_per_deg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">nan</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Temperature-based</span> <span class="pre">energy</span> <span class="pre">adjustment'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L219-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.computed_entries.EnergyAdjustment" title="pymatgen.entries.computed_entries.EnergyAdjustment"><code class="xref py py-class docutils literal notranslate"><span class="pre">EnergyAdjustment</span></code></a></p>
 <p>An energy adjustment applied to a ComputedEntry based on the temperature.
 Used, for example, to add entropy to DFT energies.</p>
@@ -1454,13 +1454,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explain</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.explain" title="Link to this definition"></a></dt>
 <dd><p>An explanation of how the energy adjustment is calculated.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize">
-<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/computed_entries.py#L270-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/computed_entries.py#L270-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.normalize" title="Link to this definition"></a></dt>
 <dd><p>Normalize energy adjustment (in place), dividing value/uncertainty by a
 factor.</p>
 <dl class="field-list simple">
@@ -1472,13 +1472,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uncertainty</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.uncertainty" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy adjustment in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">value</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/computed_entries.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.computed_entries.TemperatureEnergyAdjustment.value" title="Link to this definition"></a></dt>
 <dd><p>The value of the energy correction in eV.</p>
 </dd></dl>
 
@@ -1491,44 +1491,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entries given to the CorrectionCalculator constructor.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_polyanions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L21-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CorrectionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_unstable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_polyanions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L21-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A CorrectionCalculator contains experimental and computed entries which it uses to compute corrections.</p>
 <p>It graphs residual errors after applying the computed corrections and creates the MPCompatibility.yaml
 file the Correction classes use.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.species">
-<span class="sig-name descname"><span class="pre">species</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.species" title="Link to this definition"></a></dt>
 <dd><p>list of species that corrections are being calculated for</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds">
-<span class="sig-name descname"><span class="pre">exp_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exp_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.exp_compounds" title="Link to this definition"></a></dt>
 <dd><p>list of dictionaries which each contain a compound’s formula and experimental data</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds">
-<span class="sig-name descname"><span class="pre">calc_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_compounds</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.calc_compounds" title="Link to this definition"></a></dt>
 <dd><p>dictionary of ComputedEntry objects</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections">
-<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections" title="Link to this definition"></a></dt>
 <dd><p>list of corrections in same order as species list</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error">
-<span class="sig-name descname"><span class="pre">corrections_std_error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections_std_error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_std_error" title="Link to this definition"></a></dt>
 <dd><p>list of the variances of the corrections in same order as species list</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict">
-<span class="sig-name descname"><span class="pre">corrections_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/correction_calculator.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.corrections_dict" title="Link to this definition"></a></dt>
 <dd><p>dictionary of format {‘species’: (value, uncertainty)} for easier correction lookup</p>
 </dd></dl>
 
@@ -1551,7 +1551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections">
-<span class="sig-name descname"><span class="pre">compute_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L99-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L99-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_corrections" title="Link to this definition"></a></dt>
 <dd><p>Compute the corrections and fills in correction, corrections_std_error, and corrections_dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1575,7 +1575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files">
-<span class="sig-name descname"><span class="pre">compute_from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">exp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_gz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L84-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.compute_from_files" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1592,13 +1592,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error">
-<span class="sig-name descname"><span class="pre">graph_residual_error</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L262-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">graph_residual_error</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L262-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error" title="Link to this definition"></a></dt>
 <dd><p>Graphs the residual errors for all compounds after applying computed corrections.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species">
-<span class="sig-name descname"><span class="pre">graph_residual_error_per_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L293-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">graph_residual_error_per_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L293-L360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.graph_residual_error_per_species" title="Link to this definition"></a></dt>
 <dd><p>Graphs the residual errors for each compound that contains specie after applying computed corrections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1612,7 +1612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml">
-<span class="sig-name descname"><span class="pre">make_yaml</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MP2020'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/correction_calculator.py#L362-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_yaml</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MP2020'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/correction_calculator.py#L362-L442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.correction_calculator.CorrectionCalculator.make_yaml" title="Link to this definition"></a></dt>
 <dd><p>Create the _name_Compatibility.yaml that stores corrections as well as _name_CompatibilityUncertainties.yaml
 for correction uncertainties.</p>
 <dl class="field-list simple">
@@ -1636,7 +1636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entries, such as grouping entries by structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EntrySet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L194-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EntrySet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><span class="pre">PDEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L194-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSet</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A convenient container for manipulating entries. Allows for generating
 subsets, dumping into files, etc.</p>
@@ -1647,7 +1647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L215-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L215-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.add" title="Link to this definition"></a></dt>
 <dd><p>Add an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1658,20 +1658,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'entries'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L289-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'entries'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.Entry" title="pymatgen.entries.Entry"><span class="pre">Entry</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L289-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.chemsys">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemsys</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chemsys</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.chemsys" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 set representing the chemical system, e.g. {“Li”, “Fe”, “P”, “O”}.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.discard">
-<span class="sig-name descname"><span class="pre">discard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L223-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">discard</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L223-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.discard" title="Link to this definition"></a></dt>
 <dd><p>Discard an entry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1682,7 +1682,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.from_csv">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L320-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L320-L347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.from_csv" title="Link to this definition"></a></dt>
 <dd><p>Imports PDEntries from a csv.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1696,7 +1696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys">
-<span class="sig-name descname"><span class="pre">get_subset_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L263-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_subset_in_chemsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemsys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L263-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.get_subset_in_chemsys" title="Link to this definition"></a></dt>
 <dd><p>Get an EntrySet containing only the set of entries belonging to
 a particular chemical system (in this definition, it includes all sub
 systems). For example, if the entries are from the
@@ -1715,27 +1715,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.ground_states">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.ground_states" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ground_states</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/entries/entry_tools.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.ground_states" title="Link to this definition"></a></dt>
 <dd><p>A set containing only the entries that are ground states, i.e., the lowest energy
 per atom entry at each composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.is_ground_state">
-<span class="sig-name descname"><span class="pre">is_ground_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L259-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_ground_state</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L259-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.is_ground_state" title="Link to this definition"></a></dt>
 <dd><p>Boolean indicating whether a given Entry is a ground state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states">
-<span class="sig-name descname"><span class="pre">remove_non_ground_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L253-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_non_ground_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L253-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.remove_non_ground_states" title="Link to this definition"></a></dt>
 <dd><p>Removes all non-ground state entries, i.e., only keep the lowest energy
 per atom entry at each composition.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.EntrySet.to_csv">
-<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">latexify_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L293-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">latexify_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L293-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.EntrySet.to_csv" title="Link to this definition"></a></dt>
 <dd><p>Exports PDEntries to a csv.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1753,7 +1753,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_composition">
-<span class="sig-name descname"><span class="pre">group_entries_by_composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_by_e_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_composition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_entries_by_composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_by_e_per_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L169-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_composition" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Given a sequence of Entry-like objects, group them by composition and</dt><dd><p>optionally sort by energy above hull.</p>
 </dd>
@@ -1775,7 +1775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.entries.entry_tools.group_entries_by_structure">
-<span class="sig-name descname"><span class="pre">group_entries_by_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncpus</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/entry_tools.py#L77-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_entries_by_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ltol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comparator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncpus</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/entry_tools.py#L77-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.entry_tools.group_entries_by_structure" title="Link to this definition"></a></dt>
 <dd><p>Given a sequence of ComputedStructureEntries, use structure fitter to group
 them by structural similarity.</p>
 <dl class="field-list simple">
@@ -1812,7 +1812,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines Entry classes for containing experimental data.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExpEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermodata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">298</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/exp_entries.py#L24-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExpEntry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermodata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">298</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/exp_entries.py#L24-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.phase_diagram.PDEntry" title="pymatgen.analysis.phase_diagram.PDEntry"><code class="xref py py-class docutils literal notranslate"><span class="pre">PDEntry</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An lightweight ExpEntry object containing experimental data for a
 composition for many purposes. Extends a PDEntry so that it can be used for
@@ -1832,13 +1832,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/exp_entries.py#L70-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/exp_entries.py#L70-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.exp_entries.ExpEntry.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/exp_entries.py#L58-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/exp_entries.py#L58-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.exp_entries.ExpEntry.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1858,7 +1858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 functionals.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectDFTMixingScheme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher:</span> <span class="pre">~pymatgen.analysis.structure_matcher.StructureMatcher</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_1:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GGA(+U)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_2:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_1:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;pymatgen.entries.compatibility.cached_class.&lt;locals&gt;._decorated</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_2:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fuzzy_matching:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/mixing_scheme.py#L35-L737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MaterialsProjectDFTMixingScheme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_matcher:</span> <span class="pre">~pymatgen.analysis.structure_matcher.StructureMatcher</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_1:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GGA(+U)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type_2:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_1:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;pymatgen.entries.compatibility.cached_class.&lt;locals&gt;._decorated</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">compat_2:</span> <span class="pre">~pymatgen.entries.compatibility.Compatibility</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fuzzy_matching:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_potcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/mixing_scheme.py#L35-L737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.entries.compatibility.Compatibility" title="pymatgen.entries.compatibility.Compatibility"><code class="xref py py-class docutils literal notranslate"><span class="pre">Compatibility</span></code></a></p>
 <p>This class implements the Materials Project mixing scheme, which allows mixing of
 energies from different DFT functionals. Note that this should only be used for
@@ -1915,13 +1915,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">display_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/mixing_scheme.py#L718-L737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">display_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/mixing_scheme.py#L718-L737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.display_entries" title="Link to this definition"></a></dt>
 <dd><p>Generate a pretty printout of key properties of a list of ComputedEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments">
-<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/mixing_scheme.py#L251-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjustments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/mixing_scheme.py#L251-L448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_adjustments" title="Link to this definition"></a></dt>
 <dd><p>Get the corrections applied to a particular entry. Note that get_adjustments is not
 intended to be called directly in the R2SCAN mixing scheme. Call process_entries instead,
 and it will pass the required arguments to get_adjustments.</p>
@@ -1954,7 +1954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data">
-<span class="sig-name descname"><span class="pre">get_mixing_state_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/mixing_scheme.py#L450-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mixing_state_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/mixing_scheme.py#L450-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.get_mixing_state_data" title="Link to this definition"></a></dt>
 <dd><p>Generate internal state data to be passed to get_adjustments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1995,7 +1995,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries">
-<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../entries/mixing_scheme.py#L117-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_entries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entries</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clean</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mixing_state_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../entries/mixing_scheme.py#L117-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.entries.mixing_scheme.MaterialsProjectDFTMixingScheme.process_entries" title="Link to this definition"></a></dt>
 <dd><p>Process a sequence of entries with the DFT mixing scheme. Note
 that this method will change the data of the original entries.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.ext.html b/docs/pymatgen.ext.html
index 28fff7b4288..4869fac8869 100644
--- a/docs/pymatgen.ext.html
+++ b/docs/pymatgen.ext.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.ext namespace &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.ext namespace &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -168,12 +168,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/cod.py#L42-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">COD</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/cod.py#L42-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An interface to the Crystallography Open Database.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
-<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L59-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L59-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for all cod ids associated with a formula. Requires
 mysql executable to be in the path.</p>
 <dl class="field-list simple">
@@ -188,7 +188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
-<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L96-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L96-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for structures by formula. Requires mysql executable to
 be in the path.</p>
 <dl class="field-list simple">
@@ -209,7 +209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_id">
-<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/cod.py#L82-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_by_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cod_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/cod.py#L82-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_id" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for a structure by id.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -227,7 +227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.query">
-<span class="sig-name descname"><span class="pre">query</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sql</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/cod.py#L47-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.query" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">query</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sql</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/cod.py#L47-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.query" title="Link to this definition"></a></dt>
 <dd><p>Perform a query.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -241,7 +241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.url">
-<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'www.crystallography.net'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/cod.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'www.crystallography.net'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/cod.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.url" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -257,14 +257,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://materialsproject.org/dashboard">https://materialsproject.org/dashboard</a>.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRestError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/matproj.py#L403-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/matproj.py#L403-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRestError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj.MPRester">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/matproj.py#L355-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/matproj.py#L355-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj.MPRester" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class to conveniently interface with the new and legacy Materials Project REST interface.</p>
 <p>The recommended way to use MPRester is as a context manager to ensure
@@ -300,91 +300,91 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Materials Project data.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.MPRestError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/matproj_legacy.py#L1650-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.MPRestError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRestError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/matproj_legacy.py#L1650-L1651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.MPRestError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for legacy MPRestAdaptor. Raised when query is malformed.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TaskType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/matproj_legacy.py#L48-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TaskType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/matproj_legacy.py#L48-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>task types available in legacy MP data.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF">
-<span class="sig-name descname"><span class="pre">GGAU_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_DEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE">
-<span class="sig-name descname"><span class="pre">GGAU_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_LINE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT">
-<span class="sig-name descname"><span class="pre">GGAU_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC">
-<span class="sig-name descname"><span class="pre">GGAU_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">GGAU_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM">
-<span class="sig-name descname"><span class="pre">GGAU_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGAU_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA+U</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGAU_UNIFORM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_DEF">
-<span class="sig-name descname"><span class="pre">GGA_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_DEF</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Deformation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_DEF" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_LINE">
-<span class="sig-name descname"><span class="pre">GGA_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_LINE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_LINE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_OPT">
-<span class="sig-name descname"><span class="pre">GGA_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC">
-<span class="sig-name descname"><span class="pre">GGA_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_STATIC</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">GGA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM">
-<span class="sig-name descname"><span class="pre">GGA_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GGA_UNIFORM</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GGA</span> <span class="pre">NSCF</span> <span class="pre">Uniform'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.GGA_UNIFORM" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL">
-<span class="sig-name descname"><span class="pre">LDA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'LDA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LDA_STATIC_DIEL</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'LDA</span> <span class="pre">Static</span> <span class="pre">Dielectric'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.LDA_STATIC_DIEL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT">
-<span class="sig-name descname"><span class="pre">SCAN_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SCAN</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SCAN_OPT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SCAN</span> <span class="pre">Structure</span> <span class="pre">Optimization'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/matproj_legacy.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.TaskType.SCAN_OPT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.ext.matproj_legacy.get_chunks">
-<span class="sig-name descname"><span class="pre">get_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sequence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/matproj_legacy.py#L1654-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.get_chunks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sequence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/matproj_legacy.py#L1654-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.matproj_legacy.get_chunks" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -407,7 +407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Optimade support.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L38-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptimadeRester</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">aliases_or_resource_urls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refresh_aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L38-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Call OPTIMADE-compliant APIs, see <a class="reference external" href="https://optimade.org">https://optimade.org</a> and [1].</p>
 <p>This class is ready to use but considered in-development and subject to change.</p>
@@ -452,18 +452,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.aliases">
-<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'http://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'http://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'http://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">aliases</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'aflow':</span> <span class="pre">'http://aflow.org/API/optimade/',</span> <span class="pre">'alexandria':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbe':</span> <span class="pre">'https://alexandria.icams.rub.de/pbe',</span> <span class="pre">'alexandria.pbesol':</span> <span class="pre">'https://alexandria.icams.rub.de/pbesol',</span> <span class="pre">'cmr':</span> <span class="pre">'https://cmr-optimade.fysik.dtu.dk',</span> <span class="pre">'cod':</span> <span class="pre">'https://www.crystallography.net/cod/optimade',</span> <span class="pre">'jarvis':</span> <span class="pre">'https://jarvis.nist.gov/optimade/jarvisdft',</span> <span class="pre">'mcloud.2dtopo':</span> <span class="pre">'https://aiida.materialscloud.org/2dtopo/optimade',</span> <span class="pre">'mcloud.curated-cofs':</span> <span class="pre">'https://aiida.materialscloud.org/curated-cofs/optimade',</span> <span class="pre">'mcloud.mc2d':</span> <span class="pre">'https://aiida.materialscloud.org/mc2d/optimade',</span> <span class="pre">'mcloud.mc3d':</span> <span class="pre">'https://aiida.materialscloud.org/mc3d/optimade',</span> <span class="pre">'mcloud.optimade-sample':</span> <span class="pre">'https://aiida.materialscloud.org/optimade-sample/optimade',</span> <span class="pre">'mcloud.pyrene-mofs':</span> <span class="pre">'https://aiida.materialscloud.org/pyrene-mofs/optimade',</span> <span class="pre">'mcloud.scdm':</span> <span class="pre">'https://aiida.materialscloud.org/autowannier/optimade',</span> <span class="pre">'mcloud.stoceriaitf':</span> <span class="pre">'https://aiida.materialscloud.org/stoceriaitf/optimade',</span> <span class="pre">'mcloud.tc-applicability':</span> <span class="pre">'https://aiida.materialscloud.org/tc-applicability/optimade',</span> <span class="pre">'mcloud.tin-antimony-sulfoiodide':</span> <span class="pre">'https://aiida.materialscloud.org/tin-antimony-sulfoiodide/optimade',</span> <span class="pre">'mp':</span> <span class="pre">'https://optimade.materialsproject.org',</span> <span class="pre">'mpdd':</span> <span class="pre">'http://mpddoptimade.phaseslab.org',</span> <span class="pre">'mpds':</span> <span class="pre">'https://api.mpds.io',</span> <span class="pre">'nmd':</span> <span class="pre">'https://nomad-lab.eu/prod/rae/optimade/',</span> <span class="pre">'odbx':</span> <span class="pre">'https://optimade.odbx.science',</span> <span class="pre">'odbx.gnome':</span> <span class="pre">'https://optimade-gnome.odbx.science',</span> <span class="pre">'odbx.odbx_misc':</span> <span class="pre">'https://optimade-misc.odbx.science',</span> <span class="pre">'omdb.omdb_production':</span> <span class="pre">'http://optimade.openmaterialsdb.se',</span> <span class="pre">'oqmd':</span> <span class="pre">'http://oqmd.org/optimade/',</span> <span class="pre">'tcod':</span> <span class="pre">'https://www.crystallography.net/tcod/optimade',</span> <span class="pre">'twodmatpedia':</span> <span class="pre">'http://optimade.2dmatpedia.org'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.aliases" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.describe">
-<span class="sig-name descname"><span class="pre">describe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L177-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">describe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L177-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.describe" title="Link to this definition"></a></dt>
 <dd><p>Human-readable information about the resources being searched by the OptimadeRester.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls">
-<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L259-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_snls</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L259-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls" title="Link to this definition"></a></dt>
 <dd><p>Retrieve StructureNL from OPTIMADE providers.</p>
 <p>A StructureNL is an object provided by pymatgen which combines Structure with
 associated metadata, such as the URL is was downloaded from and any additional namespaced
@@ -499,7 +499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter">
-<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L319-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_snls_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_response_fields</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.util.html#pymatgen.util.provenance.StructureNL" title="pymatgen.util.provenance.StructureNL"><span class="pre">StructureNL</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L319-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_snls_with_filter" title="Link to this definition"></a></dt>
 <dd><p>Get structures satisfying a given OPTIMADE filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -519,7 +519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures">
-<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L223-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chemical_formula_hill</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L223-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures" title="Link to this definition"></a></dt>
 <dd><p>Retrieve Structures from OPTIMADE providers.</p>
 <p>Not all functionality of OPTIMADE is currently exposed in this convenience method. To
 use a custom filter, call get_structures_with_filter().</p>
@@ -550,7 +550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter">
-<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L302-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures_with_filter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">optimade_filter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L302-L317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.get_structures_with_filter" title="Link to this definition"></a></dt>
 <dd><p>Get structures satisfying a given OPTIMADE filter.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -567,12 +567,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields">
-<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mandatory_response_fields</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lattice_vectors',</span> <span class="pre">'cartesian_site_positions',</span> <span class="pre">'species',</span> <span class="pre">'species_at_sites')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.mandatory_response_fields" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.OptimadeRester.refresh_aliases">
-<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L565-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">refresh_aliases</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">providers_url</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'https://providers.optimade.org/providers.json'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L565-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.OptimadeRester.refresh_aliases" title="Link to this definition"></a></dt>
 <dd><p>Update available OPTIMADE structure resources based on the current list of OPTIMADE
 providers.</p>
 </dd></dl>
@@ -581,37 +581,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homepage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../ext/optimade.py#L28-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Provider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">base_url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">homepage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prefix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../ext/optimade.py#L28-L35"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>TODO: Import optimade-python-tool’s data structures will make more sense.</p>
 <p>Create new instance of Provider(name, base_url, description, homepage, prefix)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.base_url">
-<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">base_url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.base_url" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.description">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.description" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.homepage">
-<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">homepage</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.homepage" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.ext.optimade.Provider.prefix">
-<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prefix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/ext/optimade.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.optimade.Provider.prefix" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.html b/docs/pymatgen.html
index 503d3863494..723c4c3efd5 100644
--- a/docs/pymatgen.html
+++ b/docs/pymatgen.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen namespace &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen namespace &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +36,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -3358,6 +3358,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -4829,6 +4830,20 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
diff --git a/docs/pymatgen.io.abinit.html b/docs/pymatgen.io.abinit.html
index fba71212dcb..b181498a285 100644
--- a/docs/pymatgen.io.abinit.html
+++ b/docs/pymatgen.io.abinit.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.abinit package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.abinit package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +36,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -535,12 +535,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Low-level classes and functions to work with Abinit input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbivarAble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L307-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbivarAble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L307-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>An AbivarAble object provides a method to_abivars that returns a dictionary with the abinit variables.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L312-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L312-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.AbivarAble.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -548,12 +548,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Constraints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1020-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Constraints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1020-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Define the constraints for structural relaxation.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Constraints.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1023-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1023-L1025"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Constraints.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -561,7 +561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L563-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L563-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The electronic degrees of freedom.</p>
 <p>Constructor for Electrons object.</p>
@@ -575,37 +575,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L608-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L608-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON friendly dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L622-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L622-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspden">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspden</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspden</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspden" title="Link to this definition"></a></dt>
 <dd><p>Number of independent density components.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nspinor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspinor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspinor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nspinor" title="Link to this definition"></a></dt>
 <dd><p>Number of independent spinor components.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.nsppol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nsppol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.nsppol" title="Link to this definition"></a></dt>
 <dd><p>Number of independent spin polarizations.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Electrons.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L633-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L633-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Electrons.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -613,7 +613,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectronsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L509-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElectronsAlgorithm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L509-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Variables controlling the SCF/NSCF algorithm.</p>
 <dl class="field-list simple">
@@ -634,19 +634,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L550-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L550-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L554-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L554-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L546-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L546-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ElectronsAlgorithm.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit input variables.</p>
 </dd></dl>
 
@@ -654,7 +654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcHamiltonian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_loband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mbpt_sciss</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coulomb_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'TDA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'haydock'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_lf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_freq_mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zcut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1561-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcHamiltonian</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_loband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mbpt_sciss</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coulomb_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'TDA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'haydock'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_lf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_freq_mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zcut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1561-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Contain parameters for the solution of the Bethe-Salpeter equation.</p>
 <dl class="field-list simple">
@@ -678,31 +678,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inclvkb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inclvkb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.inclvkb" title="Link to this definition"></a></dt>
 <dd><p>Treatment of the dipole matrix element (NC pseudos, default is 2).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1672-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1672-L1707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_cg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_cg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_cg" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the conjugate gradient method.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_direct_diago</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_direct_diago</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_direct_diago" title="Link to this definition"></a></dt>
 <dd><p>True if we are performing the direct diagonalization of the BSE Hamiltonian.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_haydock</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_haydock</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ExcHamiltonian.use_haydock" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the Haydock iterative technique.</p>
 </dd></dl>
 
@@ -710,7 +710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HilbertTransform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nomegasf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">domegasf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spmeth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqre</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1260-L1310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HilbertTransform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nomegasf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">domegasf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spmeth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqre</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nfreqim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freqremin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1260-L1310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Parameters for the Hilbert-transform method (Screening code)
 i.e. the parameters defining the frequency mesh used for the spectral function
@@ -730,7 +730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1298-L1310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1298-L1310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.HilbertTransform.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -738,7 +738,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSampling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">KSamplingModes.monkhorst</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L664-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSampling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">KSamplingModes.monkhorst</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L664-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Input variables defining the K-point sampling.</p>
 <p>Highly flexible constructor for KSampling objects. The flexibility comes
@@ -783,13 +783,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L993-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L993-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.automatic_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L944-L987"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shifts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L944-L987"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.automatic_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and Monkhorst-Pack grids otherwise.</p>
 <dl class="simple">
@@ -809,19 +809,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.explicit_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpath_bounds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L939-L942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">explicit_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpath_bounds</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L939-L942"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.explicit_path" title="Link to this definition"></a></dt>
 <dd><p>See _path for the meaning of the variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1010-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1010-L1017"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_centered">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_centered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L802-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_centered</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L802-L823"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_centered" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for an automatic Gamma centered Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -841,19 +841,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.gamma_only">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_only</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L797-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_only</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L797-L800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.gamma_only" title="Link to this definition"></a></dt>
 <dd><p>Gamma-only sampling.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_homogeneous</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_homogeneous</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.is_homogeneous" title="Link to this definition"></a></dt>
 <dd><p>Homogeneous sampling.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L825-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L825-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for a Monkhorst-Pack mesh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -872,7 +872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L856-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_symmetries</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_time_reversal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chksymbreak</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L856-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.monkhorst_automatic" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for an automatic Monkhorst-Pack mesh.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -891,13 +891,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.path_from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L930-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L930-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.path_from_structure" title="Link to this definition"></a></dt>
 <dd><p>See _path for the meaning of the variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSampling.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L989-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L989-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSampling.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -905,29 +905,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSamplingModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L655-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KSamplingModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L655-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum if the different samplings of the BZ.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.automatic">
-<span class="sig-name descname"><span class="pre">automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.automatic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst">
-<span class="sig-name descname"><span class="pre">monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.monkhorst" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.KSamplingModes.path">
-<span class="sig-name descname"><span class="pre">path</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">path</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.KSamplingModes.path" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ModelDielectricFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1313-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ModelDielectricFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mdf_epsinf</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1313-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Model dielectric function used for BSE calculation.</p>
 <dl class="field-list simple">
@@ -937,7 +937,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1323-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1323-L1325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.ModelDielectricFunction.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with abinit variables.</p>
 </dd></dl>
 
@@ -945,7 +945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'godby'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plasmon_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1171-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'godby'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plasmon_freq</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1171-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parameters defining the plasmon-pole technique.
 The common way to instantiate a PPModel object is via the class method PPModel.as_ppmodel(string).</p>
@@ -959,13 +959,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1245-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1245-L1252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get JSON-able dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_ppmodel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1177-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_ppmodel</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1177-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.as_ppmodel" title="Link to this definition"></a></dt>
 <dd><p>Constructs an instance of PPModel from obj.</p>
 <dl class="simple">
 <dt>Accepts obj in the form:</dt><dd><ul class="simple">
@@ -978,19 +978,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1254-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1254-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_noppmodel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1240-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_noppmodel</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1240-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.get_noppmodel" title="Link to this definition"></a></dt>
 <dd><p>Calculation without plasmon-pole model.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModel.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1234-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1234-L1238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModel.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -998,39 +998,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModelModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1160-L1168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PPModelModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1160-L1168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Different kind of plasmon-pole models.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.farid">
-<span class="sig-name descname"><span class="pre">farid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">farid</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.farid" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.godby">
-<span class="sig-name descname"><span class="pre">godby</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">godby</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.godby" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.hybersten">
-<span class="sig-name descname"><span class="pre">hybersten</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hybersten</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.hybersten" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.linden">
-<span class="sig-name descname"><span class="pre">linden</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linden</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.linden" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel">
-<span class="sig-name descname"><span class="pre">noppmodel</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">noppmodel</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.PPModelModes.noppmodel" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationMethod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1028-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxationMethod</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1028-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This object stores the variables for the (constrained) structural optimization
 ionmov and optcell specify the type of relaxation.
@@ -1055,53 +1055,53 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT">
-<span class="sig-name descname"><span class="pre">IONMOV_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">IONMOV_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.IONMOV_DEFAULT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT">
-<span class="sig-name descname"><span class="pre">OPTCELL_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">OPTCELL_DEFAULT</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.OPTCELL_DEFAULT" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1143-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1143-L1148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert to dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_and_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1089-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_and_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1089-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_and_cell" title="Link to this definition"></a></dt>
 <dd><p>Relax atomic positions as well as unit cell.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1082-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_only</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1082-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.atoms_only" title="Link to this definition"></a></dt>
 <dd><p>Relax atomic positions, keep unit cell fixed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1150-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1150-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_atoms" title="Link to this definition"></a></dt>
 <dd><p>True if atoms must be moved.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">move_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.move_cell" title="Link to this definition"></a></dt>
 <dd><p>True if lattice parameters must be optimized.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1110-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1110-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.RelaxationMethod.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
@@ -1109,7 +1109,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Screening</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'one_shot'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hilbert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inclvkb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1333-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Screening</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">w_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'RPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'one_shot'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hilbert</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inclvkb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1333-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>This object defines the parameters used for the
 computation of the screening function.</p>
@@ -1128,13 +1128,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1406-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1406-L1425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Screening.use_hilbert">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_hilbert</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_hilbert</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Screening.use_hilbert" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the Hilbert transform method.</p>
 </dd></dl>
 
@@ -1142,7 +1142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfEnergy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutsigx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screening</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_qprange</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppmodel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gwpara</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1428-L1558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SelfEnergy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">se_type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sc_mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutsigx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screening</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_qprange</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppmodel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecuteps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecutwfn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gwpara</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1428-L1558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a></p>
 <p>Define the parameters used for the computation of the self-energy.</p>
 <dl class="field-list simple">
@@ -1164,25 +1164,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gwcalctyp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gwcalctyp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.gwcalctyp" title="Link to this definition"></a></dt>
 <dd><p>The value of the gwcalctyp input variable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symsigma</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symsigma</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.symsigma" title="Link to this definition"></a></dt>
 <dd><p>1 if symmetries can be used to reduce the number of q-points.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L1534-L1558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L1534-L1558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary with the abinit variables.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_ppmodel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_ppmodel</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SelfEnergy.use_ppmodel" title="Link to this definition"></a></dt>
 <dd><p>True if we are using the plasmon-pole approximation.</p>
 </dd></dl>
 
@@ -1190,7 +1190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">occopt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tsmear</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L400-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">occopt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tsmear</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L400-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Variables defining the smearing technique. The preferred way to instantiate
 a <cite>Smearing</cite> object is via the class method Smearing.as_smearing(string).</p>
@@ -1204,13 +1204,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L494-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L494-L501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-friendly dict representation of Smearing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.as_smearing">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L443-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_smearing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L443-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.as_smearing" title="Link to this definition"></a></dt>
 <dd><p>Constructs an instance of <cite>Smearing</cite> from obj. Accepts obj in the form:</p>
 <blockquote>
 <div><ul class="simple">
@@ -1224,25 +1224,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L503-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L503-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.mode">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mode</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mode</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abiobjects.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.mode" title="Link to this definition"></a></dt>
 <dd><p>String with smearing technique.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.nosmearing">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nosmearing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L483-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nosmearing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L483-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.nosmearing" title="Link to this definition"></a></dt>
 <dd><p>For calculations without smearing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.Smearing.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L488-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L488-L492"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.Smearing.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary with Abinit variables.</p>
 </dd></dl>
 
@@ -1250,7 +1250,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L347-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpinMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsppol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspinor</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nspden</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L347-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.SpinMode" title="pymatgen.io.abinit.abiobjects.SpinMode"><code class="xref py py-class docutils literal notranslate"><span class="pre">SpinMode</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.abiobjects.AbivarAble" title="pymatgen.io.abinit.abiobjects.AbivarAble"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbivarAble</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Different configurations of the electron density as implemented in abinit:
 One can use as_spinmode to construct the object via SpinMode.as_spinmode
@@ -1267,25 +1267,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of SpinMode(mode, nsppol, nspinor, nspden)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L378-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L378-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-friendly dict representation of SpinMode.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_spinmode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L362-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_spinmode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L362-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.as_spinmode" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a <cite>SpinMode</cite> instance.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L384-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L384-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build from dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.SpinMode.to_abivars">
-<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L374-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_abivars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L374-L376"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.SpinMode.to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with Abinit input variables.</p>
 </dd></dl>
 
@@ -1293,14 +1293,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.contract">
-<span class="sig-name descname"><span class="pre">contract</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L285-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contract</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L285-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.contract" title="Link to this definition"></a></dt>
 <dd><p>assert contract(“1 1 1 2 2 3”) == “3*1 2*2 1*3”
 assert contract(“1 1 3 2 3”) == “2*1 1*3 1*2 1*3”</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.lattice_from_abivars">
-<span class="sig-name descname"><span class="pre">lattice_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L25-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L25-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.lattice_from_abivars" title="Link to this definition"></a></dt>
 <dd><p>Get a <cite>Lattice</cite> object from a dictionary with the Abinit variables <cite>acell</cite>
 and either <cite>rprim</cite> in Bohr or <cite>angdeg</cite>. If acell is not given, the Abinit default
 of [1, 1, 1] Bohr is used.</p>
@@ -1315,7 +1315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.species_by_znucl">
-<span class="sig-name descname"><span class="pre">species_by_znucl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L166-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species_by_znucl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L166-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.species_by_znucl" title="Link to this definition"></a></dt>
 <dd><p>Get list of unique specie found in structure <strong>ordered according to sites</strong>.</p>
 <p class="rubric">Example</p>
 <p>Site0: 0.5 0 0 O
@@ -1325,7 +1325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_from_abivars">
-<span class="sig-name descname"><span class="pre">structure_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L100-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_from_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L100-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_from_abivars" title="Link to this definition"></a></dt>
 <dd><p>Build a Structure object from a dictionary with ABINIT variables.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1348,7 +1348,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abiobjects.structure_to_abivars">
-<span class="sig-name descname"><span class="pre">structure_to_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_znucl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_typat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abiobjects.py#L188-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_to_abivars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_znucl</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enforce_typat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abiobjects.py#L188-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abiobjects.structure_to_abivars" title="Link to this definition"></a></dt>
 <dd><p>Receives a structure and returns a dictionary with ABINIT variables.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1369,7 +1369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 It also provides tools to analyze and to visualize the parallel efficiency.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L622-L895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L622-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container class storing the timing results.</p>
 <dl class="field-list simple">
@@ -1384,7 +1384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram">
-<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L785-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L782-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
 <dd><p>Plot histogram with cpu- and wall-time on axis <cite>ax</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1438,44 +1438,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe">
-<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L695-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L692-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Return a pandas DataFrame with entries sorted according to <cite>sort_key</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L654-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L654-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
 <dd><p>Return section associated to <cite>section_name</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_values">
-<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L714-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L711-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
 <dd><p>Return a list of values associated to a particular list of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values">
-<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L724-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L721-L769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
 <dd><p>Select the entries whose value[key] is &gt;= minval or whose fraction[key] is &gt;= minfract
 Return the names of the sections and the corresponding values.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.ncpus">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncpus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncpus</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.ncpus" title="Link to this definition"></a></dt>
 <dd><p>Total number of CPUs employed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.order_sections">
-<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L781-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L778-L780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
 <dd><p>Sort sections according to the value of key.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.pie">
-<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L819-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L816-L835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
 <dd><p>Plot pie chart for this timer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1533,7 +1533,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist">
-<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L840-L895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L837-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
 <dd><p>Scatter plot + histogram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1587,25 +1587,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections">
-<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L777-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L774-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
 <dd><p>Sum value of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_csv">
-<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L664-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L661-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
 <dd><p>Write data on file fileobj using CSV format.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_table">
-<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L678-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.totable">
-<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L678-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
@@ -1613,14 +1613,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Errors raised by AbinitTimerParser.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L40-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L40-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Iterable</span></code></p>
 <p>Responsible for parsing a list of output files, extracting the timing results
 and analyzing the results.
@@ -1634,36 +1634,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG">
-<span class="sig-name descname"><span class="pre">BEGIN_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;BEGIN_TIMER'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BEGIN_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;BEGIN_TIMER'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.BEGIN_TAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG">
-<span class="sig-name descname"><span class="pre">END_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;END_TIMER&gt;'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">END_TAG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'-&lt;END_TIMER&gt;'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.END_TAG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L36-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.abitimer.AbinitTimerParseError" title="pymatgen.io.abinit.abitimer.AbinitTimerParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitTimerParseError</span></code></a></p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filenames</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filenames</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.filenames" title="Link to this definition"></a></dt>
 <dd><p>List of files that have been parsed successfully.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections">
-<span class="sig-name descname"><span class="pre">get_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L233-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L233-L246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.get_sections" title="Link to this definition"></a></dt>
 <dd><p>Get the list of sections stored in self.timers() given <cite>section_name</cite>
 A fake section is returned if the timer does not have section_name.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.parse">
-<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L103-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L103-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.parse" title="Link to this definition"></a></dt>
 <dd><p>Read and parse a filename or a list of filenames.
 Files that cannot be opened are ignored. A single filename may also be given.</p>
 <dl class="field-list simple">
@@ -1675,7 +1675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency">
-<span class="sig-name descname"><span class="pre">pefficiency</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L248-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pefficiency</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L248-L297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.pefficiency" title="Link to this definition"></a></dt>
 <dd><p>Analyze the parallel efficiency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1686,13 +1686,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all">
-<span class="sig-name descname"><span class="pre">plot_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L479-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">show</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L479-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_all" title="Link to this definition"></a></dt>
 <dd><p>Call all plot methods provided by the parser.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency">
-<span class="sig-name descname"><span class="pre">plot_efficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">what</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'good+bad'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L317-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_efficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">what</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'good+bad'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L317-L390"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_efficiency" title="Link to this definition"></a></dt>
 <dd><p>Plot the parallel efficiency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1766,7 +1766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie">
-<span class="sig-name descname"><span class="pre">plot_pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L392-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L392-L415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_pie" title="Link to this definition"></a></dt>
 <dd><p>Plot pie charts of the different timers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1820,7 +1820,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist">
-<span class="sig-name descname"><span class="pre">plot_stacked_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L417-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_stacked_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L417-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.plot_stacked_hist" title="Link to this definition"></a></dt>
 <dd><p>Plot stacked histogram of the different timers.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1877,26 +1877,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names">
-<span class="sig-name descname"><span class="pre">section_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordkey</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L211-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">section_names</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ordkey</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L211-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.section_names" title="Link to this definition"></a></dt>
 <dd><p>Get the names of sections ordered by ordkey.
 For the time being, the values are taken from the first timer.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize">
-<span class="sig-name descname"><span class="pre">summarize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L299-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">summarize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L299-L315"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.summarize" title="Link to this definition"></a></dt>
 <dd><p>Return pandas DataFrame with the most important results stored in the timers.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.timers">
-<span class="sig-name descname"><span class="pre">timers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L205-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">timers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mpi_rank</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'0'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L205-L209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.timers" title="Link to this definition"></a></dt>
 <dd><p>Return the list of timers associated to the given <cite>filename</cite> and MPI rank mpi_rank.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerParser.walk">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">walk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ext</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.abo'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L63-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">walk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ext</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.abo'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L63-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerParser.walk" title="Link to this definition"></a></dt>
 <dd><p>Scan directory tree starting from top, look for files with extension <cite>ext</cite> and
 parse timing data.</p>
 <dl class="field-list simple">
@@ -1919,7 +1919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerSection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncalls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gflops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L556-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimerSection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_fract</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncalls</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gflops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L556-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Record with the timing results associated to a section of code.</p>
 <dl class="field-list simple">
@@ -1937,40 +1937,40 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS">
-<span class="sig-name descname"><span class="pre">FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',</span> <span class="pre">'wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',</span> <span class="pre">'wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS">
-<span class="sig-name descname"><span class="pre">NUMERIC_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NUMERIC_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('wall_time',</span> <span class="pre">'wall_fract',</span> <span class="pre">'cpu_time',</span> <span class="pre">'cpu_fract',</span> <span class="pre">'ncalls',</span> <span class="pre">'gflops')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.NUMERIC_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS">
-<span class="sig-name descname"><span class="pre">STR_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STR_FIELDS</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('name',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/abitimer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.STR_FIELDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.fake">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fake</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L572-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fake</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L572-L575"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.fake" title="Link to this definition"></a></dt>
 <dd><p>Return a fake section. Mainly used to fill missing entries if needed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline">
-<span class="sig-name descname"><span class="pre">to_csvline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L604-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csvline</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L604-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_csvline" title="Link to this definition"></a></dt>
 <dd><p>Return a string with data in CSV format. Add header if <cite>with_header</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict">
-<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L600-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L600-L602"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the values as a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple">
-<span class="sig-name descname"><span class="pre">to_tuple</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L596-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_tuple</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L596-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimerSection.to_tuple" title="Link to this definition"></a></dt>
 <dd><p>Get the values as a tuple.</p>
 </dd></dl>
 
@@ -1978,7 +1978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParallelEfficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_idx</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L489-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParallelEfficiency</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_idx</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L489-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Store results concerning the parallel efficiency of the job.</p>
 <dl class="field-list simple">
@@ -1991,19 +1991,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections">
-<span class="sig-name descname"><span class="pre">bad_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L550-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bad_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L550-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.bad_sections" title="Link to this definition"></a></dt>
 <dd><p>Return first <cite>nmax</cite> sections with worst value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections">
-<span class="sig-name descname"><span class="pre">good_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L545-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">good_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">criterion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'mean'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L545-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.good_sections" title="Link to this definition"></a></dt>
 <dd><p>Return first <cite>nmax</cite> sections with best value of key <cite>key</cite> using criterion <cite>criterion</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.ParallelEfficiency.totable">
-<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L523-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L523-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.ParallelEfficiency.totable" title="Link to this definition"></a></dt>
 <dd><p>Get table (list of lists) with timing results.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2019,7 +2019,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.alternate">
-<span class="sig-name descname"><span class="pre">alternate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">iterables</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/abitimer.py#L24-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.alternate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alternate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">iterables</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L24-L33"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.alternate" title="Link to this definition"></a></dt>
 <dd><p>[a[0], b[0], … , a[1], b[1], …, a[n], b[n] …]
 &gt;&gt;&gt; alternate([1, 4], [2, 5], [3, 6])
 [1, 2, 3, 4, 5, 6].</p>
@@ -2033,18 +2033,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For a more comprehensive implementation, use the AbinitInput object provided by AbiPy.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractInput</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L589-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractInput</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L589-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class defining the methods that must be implemented by Input objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.deepcopy">
-<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L624-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L624-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.deepcopy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.pop_vars">
-<span class="sig-name descname"><span class="pre">pop_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L655-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L655-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.pop_vars" title="Link to this definition"></a></dt>
 <dd><p>Remove the variables listed in keys.
 Return dictionary with the variables that have been removed.
 Unlike remove_vars, no exception is raised if the variables are not in the input.</p>
@@ -2059,7 +2059,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.remove_vars">
-<span class="sig-name descname"><span class="pre">remove_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable" title="pymatgen.io.abinit.variable.InputVariable"><span class="pre">InputVariable</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L669-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.variable.InputVariable" title="pymatgen.io.abinit.variable.InputVariable"><span class="pre">InputVariable</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L669-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.remove_vars" title="Link to this definition"></a></dt>
 <dd><p>Remove the variables listed in keys.
 Return dictionary with the variables that have been removed.</p>
 <dl class="field-list simple">
@@ -2074,7 +2074,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars">
-<span class="sig-name descname"><span class="pre">set_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L628-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L628-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars" title="Link to this definition"></a></dt>
 <dd><p>Set the value of the variables.
 Return dict with the variables added to the input.</p>
 <p class="rubric">Example</p>
@@ -2083,7 +2083,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin">
-<span class="sig-name descname"><span class="pre">set_vars_ifnotin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L640-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_vars_ifnotin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L640-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.set_vars_ifnotin" title="Link to this definition"></a></dt>
 <dd><p>Set the value of the variables but only if the variable is not already present.
 Return dict with the variables added to the input.</p>
 <p class="rubric">Example</p>
@@ -2092,19 +2092,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.to_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L698-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L698-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string with the input.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.vars">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.vars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the input variables. Used to implement dict-like interface.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.AbstractInput.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L615-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L615-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.AbstractInput.write" title="Link to this definition"></a></dt>
 <dd><p>Write the input file to file to filepath.</p>
 </dd></dl>
 
@@ -2112,7 +2112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_kwargs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L707-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">abi_kwargs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L707-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.inputs.AbstractInput" title="pymatgen.io.abinit.inputs.AbstractInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractInput</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the ABINIT variables for a single dataset.</p>
 <dl class="field-list simple">
@@ -2133,49 +2133,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects">
-<span class="sig-name descname"><span class="pre">add_abiobjects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">abi_objects</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L796-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_abiobjects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">abi_objects</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L796-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.add_abiobjects" title="Link to this definition"></a></dt>
 <dd><p>For a list of AbiVarable objects, add the corresponding variables to the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L767-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L767-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON interface used in pymatgen for easier serialization.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.comment">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional string with comment. None if comment is not set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L790-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L790-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON interface used in pymatgen for easier serialization.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars">
-<span class="sig-name descname"><span class="pre">new_with_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L975-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">new_with_vars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L975-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.new_with_vars" title="Link to this definition"></a></dt>
 <dd><p>Get a new input with the given variables.</p>
 <p class="rubric">Example</p>
 <p>new = input.new_with_vars(ecut=20)</p>
@@ -2183,39 +2183,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars">
-<span class="sig-name descname"><span class="pre">pop_irdvars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L993-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_irdvars</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L993-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_irdvars" title="Link to this definition"></a></dt>
 <dd><p>Remove all the <cite>ird*</cite> variables present in self.
 Return dictionary with the variables that have been removed.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances">
-<span class="sig-name descname"><span class="pre">pop_tolerances</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L986-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pop_tolerances</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L986-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pop_tolerances" title="Link to this definition"></a></dt>
 <dd><p>Remove all the tolerance variables present in self.
 Return dictionary with the variables that have been removed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.pseudos" title="Link to this definition"></a></dt>
 <dd><p>List of <a href="#id9"><span class="problematic" id="id10">|Pseudo|</span></a> objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment">
-<span class="sig-name descname"><span class="pre">set_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L879-L881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_comment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L879-L881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_comment" title="Link to this definition"></a></dt>
 <dd><p>Set a comment to be included at the top of the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling">
-<span class="sig-name descname"><span class="pre">set_gamma_sampling</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L911-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_gamma_sampling</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L911-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_gamma_sampling" title="Link to this definition"></a></dt>
 <dd><p>Gamma-only sampling of the BZ.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh">
-<span class="sig-name descname"><span class="pre">set_kmesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptopt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L900-L909"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_kmesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngkpt</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shiftk</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptopt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L900-L909"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kmesh" title="Link to this definition"></a></dt>
 <dd><p>Set the variables for the sampling of the BZ.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2230,7 +2230,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath">
-<span class="sig-name descname"><span class="pre">set_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptbounds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iscf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L915-L940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptbounds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iscf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L915-L940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_kpath" title="Link to this definition"></a></dt>
 <dd><p>Set the variables for the computation of the electronic band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2245,7 +2245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode">
-<span class="sig-name descname"><span class="pre">set_spin_mode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L942-L958"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_spin_mode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L942-L958"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_spin_mode" title="Link to this definition"></a></dt>
 <dd><p>Set the variables used to the treat the spin degree of freedom.
 Return dictionary with the variables that have been removed.</p>
 <dl class="field-list simple">
@@ -2264,19 +2264,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L888-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L888-L897"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.structure" title="Link to this definition"></a></dt>
 <dd><p>The <a href="#id11"><span class="problematic" id="id12">|Structure|</span></a> object associated to this input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">post</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L822-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">post</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L822-L869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2298,7 +2298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInput.vars">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vars</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInput.vars" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with variables.</p>
 </dd></dl>
 
@@ -2306,14 +2306,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicAbinitInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicAbinitInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Base error class for exceptions raised by BasicAbinitInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicMultiDataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1001-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasicMultiDataset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1001-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This object is essentially a list of BasicAbinitInputs.
 that provides an easy-to-use interface to apply global changes to the
@@ -2366,85 +2366,85 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInputError" title="pymatgen.io.abinit.inputs.BasicAbinitInputError"><code class="xref py py-class docutils literal notranslate"><span class="pre">BasicAbinitInputError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from">
-<span class="sig-name descname"><span class="pre">addnew_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dtindex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1201-L1203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">addnew_from</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dtindex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1201-L1203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.addnew_from" title="Link to this definition"></a></dt>
 <dd><p>Add a new entry in the multidataset by copying the input with index dtindex.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_input</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1186-L1191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_input</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1186-L1191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.append" title="Link to this definition"></a></dt>
 <dd><p>Add a BasicAbinitInput to the list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy">
-<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1209-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deepcopy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1209-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.deepcopy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of the BasicMultiDataset.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_inputs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1193-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">abinit_inputs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1193-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.extend" title="Link to this definition"></a></dt>
 <dd><p>Extends self with a list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="pymatgen.io.abinit.inputs.BasicAbinitInput"><span class="pre">BasicAbinitInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1079-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.inputs.BasicAbinitInput" title="pymatgen.io.abinit.inputs.BasicAbinitInput"><span class="pre">BasicAbinitInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1079-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.from_inputs" title="Link to this definition"></a></dt>
 <dd><p>Construct a multidataset from a list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_same_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_same_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.has_same_structures" title="Link to this definition"></a></dt>
 <dd><p>True if all inputs in BasicMultiDataset are equal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndtset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndtset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.ndtset" title="Link to this definition"></a></dt>
 <dd><p>Number of inputs in self.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.pseudos" title="Link to this definition"></a></dt>
 <dd><p>Abinit pseudopotentials.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">replicate_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1099-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">replicate_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndtset</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1099-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.replicate_input" title="Link to this definition"></a></dt>
 <dd><p>Construct a multidataset with ndtset from the BasicAbinitInput input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets">
-<span class="sig-name descname"><span class="pre">split_datasets</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1205-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">split_datasets</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1205-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.split_datasets" title="Link to this definition"></a></dt>
 <dd><p>Return list of BasicAbinitInputs.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1221-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_pseudos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1221-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation i.e. the input file read by Abinit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2455,7 +2455,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.BasicMultiDataset.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L1288-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'run.abi'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L1288-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.BasicMultiDataset.write" title="Link to this definition"></a></dt>
 <dd><p>Write ndset input files to disk. The name of the file
 is constructed from the dataset index e.g. run0.abi.</p>
 </dd></dl>
@@ -2464,7 +2464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ShiftMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L135-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ShiftMode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L135-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Mode used to generate the shifts for the k-point sampling.
 G: Gamma centered
@@ -2476,27 +2476,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.GammaCentered">
-<span class="sig-name descname"><span class="pre">GammaCentered</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'G'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">GammaCentered</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'G'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.GammaCentered" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack">
-<span class="sig-name descname"><span class="pre">MonkhorstPack</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'M'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MonkhorstPack</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'M'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.MonkhorstPack" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric">
-<span class="sig-name descname"><span class="pre">OneSymmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">OneSymmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'O'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.OneSymmetric" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.Symmetric">
-<span class="sig-name descname"><span class="pre">Symmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Symmetric</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'S'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.Symmetric" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ShiftMode.from_object">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L150-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_object</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L150-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ShiftMode.from_object" title="Link to this definition"></a></dt>
 <dd><p>Get an instance of ShiftMode based on the type of object passed. Converts strings to ShiftMode depending
 on the initial letter of the string. G for GammaCentered, M for MonkhorstPack,
 S for Symmetric, O for OneSymmetric.
@@ -2507,7 +2507,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.as_structure">
-<span class="sig-name descname"><span class="pre">as_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L113-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L113-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.as_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a Structure. Accepts:</p>
 <blockquote>
 <div><ul class="simple">
@@ -2520,7 +2520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.calc_shiftk">
-<span class="sig-name descname"><span class="pre">calc_shiftk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L480-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_shiftk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L480-L572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.calc_shiftk" title="Link to this definition"></a></dt>
 <dd><p>Find the values of shiftk and nshiftk appropriated for the sampling of the Brillouin zone.</p>
 <p>When the primitive vectors of the lattice do NOT form a FCC or a BCC lattice,
 the usual (shifted) Monkhorst-Pack grids are formed by using nshiftk=1 and shiftk 0.5 0.5 0.5 .
@@ -2577,7 +2577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ebands_input">
-<span class="sig-name descname"><span class="pre">ebands_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nscf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L309-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ebands_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nscf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ndivsm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L309-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ebands_input" title="Link to this definition"></a></dt>
 <dd><p>Get a <a href="#id15"><span class="problematic" id="id16">|BasicMultiDataset|</span></a> object for band structure calculations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2607,7 +2607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.gs_input">
-<span class="sig-name descname"><span class="pre">gs_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L261-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gs_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L261-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.gs_input" title="Link to this definition"></a></dt>
 <dd><p>Get a BasicAbinitInput for ground-state calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2632,7 +2632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.ion_ioncell_relax_input">
-<span class="sig-name descname"><span class="pre">ion_ioncell_relax_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Monkhorst-pack'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L414-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ion_ioncell_relax_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nband</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'polarized'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'fermi_dirac:0.1</span> <span class="pre">eV'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'Monkhorst-pack'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L414-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.ion_ioncell_relax_input" title="Link to this definition"></a></dt>
 <dd><p>Get a <a href="#id29"><span class="problematic" id="id30">|BasicMultiDataset|</span></a> for a structural relaxation. The first dataset optimizes the
 atomic positions at fixed unit cell. The second datasets optimizes both ions and unit cell parameters.</p>
 <dl class="field-list simple">
@@ -2654,7 +2654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.inputs.num_valence_electrons">
-<span class="sig-name descname"><span class="pre">num_valence_electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/inputs.py#L575-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_valence_electrons</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudos</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/inputs.py#L575-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.inputs.num_valence_electrons" title="Link to this definition"></a></dt>
 <dd><p>Get the number of valence electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2669,7 +2669,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Wrapper for netCDF readers.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L452-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L452-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">AttrDict</span></code></p>
 <p>Stores the values reported in the Abinit header.</p>
 <dl class="field-list simple">
@@ -2682,7 +2682,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L463-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L463-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2696,7 +2696,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.AbinitHeader.to_string">
-<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L463-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L463-L475"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.AbinitHeader.to_string" title="Link to this definition"></a></dt>
 <dd><p>String representation. kwargs are passed to <cite>pprint.pformat</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2712,39 +2712,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EtsfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L238-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EtsfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L238-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="pymatgen.io.abinit.netcdf.NetcdfReader"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReader</span></code></a></p>
 <p>This object reads data from a file written according to the ETSF-IO specifications.</p>
 <p>We assume that the netcdf file contains at least the crystallographic section.</p>
 <p>Open the Netcdf file specified by path (read mode).</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols">
-<span class="sig-name descname"><span class="pre">chemical_symbols</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/netcdf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chemical_symbols</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/netcdf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.chemical_symbols" title="Link to this definition"></a></dt>
 <dd><p>Chemical symbols char [number of atom species][symbol length].</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr">
-<span class="sig-name descname"><span class="pre">read_abinit_hdr</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L269-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_abinit_hdr</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L269-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_hdr" title="Link to this definition"></a></dt>
 <dd><p>Read the variables associated to the Abinit header.</p>
 <p>Return AbinitHeader</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc">
-<span class="sig-name descname"><span class="pre">read_abinit_xcfunc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L264-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_abinit_xcfunc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L264-L267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_abinit_xcfunc" title="Link to this definition"></a></dt>
 <dd><p>Read ixc from an Abinit file. Return XcFunc object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.read_structure">
-<span class="sig-name descname"><span class="pre">read_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L260-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L260-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.read_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the crystalline structure stored in the rootgrp.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol">
-<span class="sig-name descname"><span class="pre">type_idx_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L256-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type_idx_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L256-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.EtsfReader.type_idx_from_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the type index from the chemical symbol. Note python convention.</p>
 </dd></dl>
 
@@ -2752,14 +2752,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NO_DEFAULT">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NO_DEFAULT</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L68-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NO_DEFAULT</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L68-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NO_DEFAULT" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Signal that read_value should raise an Error.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L72-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L72-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Wraps and extends netCDF4.Dataset. Read only mode. Supports with statements.</p>
 <dl class="simple">
@@ -2769,25 +2769,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Open the Netcdf file specified by path (read mode).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L64-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L64-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="pymatgen.io.abinit.netcdf.NetcdfReaderError"><code class="xref py py-class docutils literal notranslate"><span class="pre">NetcdfReaderError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.close">
-<span class="sig-name descname"><span class="pre">close</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L108-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">close</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L108-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.close" title="Link to this definition"></a></dt>
 <dd><p>Close the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.print_tree">
-<span class="sig-name descname"><span class="pre">print_tree</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L128-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_tree</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L128-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.print_tree" title="Link to this definition"></a></dt>
 <dd><p>Print all the groups in the file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue">
-<span class="sig-name descname"><span class="pre">read_dimvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dimname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L134-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_dimvalue</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dimname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L134-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_dimvalue" title="Link to this definition"></a></dt>
 <dd><p>Get the value of a dimension.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2803,14 +2803,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_keys">
-<span class="sig-name descname"><span class="pre">read_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_cls=&lt;class</span> <span class="pre">'monty.collections.AttrDict'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L218-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_cls=&lt;class</span> <span class="pre">'monty.collections.AttrDict'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L218-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_keys" title="Link to this definition"></a></dt>
 <dd><p>Read a list of variables/dimensions from file. If a key is not present the corresponding
 entry in the output dictionary is set to None.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_value">
-<span class="sig-name descname"><span class="pre">read_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmode=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L158-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path='/'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmode=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default=&lt;class</span> <span class="pre">'pymatgen.io.abinit.netcdf.NO_DEFAULT'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L158-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_value" title="Link to this definition"></a></dt>
 <dd><p>Get the values of variable with name varname in the group specified by path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2831,19 +2831,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_variable">
-<span class="sig-name descname"><span class="pre">read_variable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L192-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_variable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">varname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L192-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_variable" title="Link to this definition"></a></dt>
 <dd><p>Get the variable with name varname in the group specified by path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames">
-<span class="sig-name descname"><span class="pre">read_varnames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L151-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_varnames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'/'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L151-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.read_varnames" title="Link to this definition"></a></dt>
 <dd><p>List of variable names stored in the group specified by path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree">
-<span class="sig-name descname"><span class="pre">walk_tree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L115-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">walk_tree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L115-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReader.walk_tree" title="Link to this definition"></a></dt>
 <dd><p>Navigate all the groups in the file starting from top.
 If top is None, the root group is used.</p>
 </dd></dl>
@@ -2852,20 +2852,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.NetcdfReaderError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReaderError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L64-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NetcdfReaderError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L64-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.NetcdfReaderError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Base error class for NetcdfReader.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_etsfreader">
-<span class="sig-name descname"><span class="pre">as_etsfreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L59-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_etsfreader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_etsfreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L59-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_etsfreader" title="Link to this definition"></a></dt>
 <dd><p>Return an EtsfReader. Accepts filename or EtsfReader.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.as_ncreader">
-<span class="sig-name descname"><span class="pre">as_ncreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L50-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_ncreader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_ncreader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L50-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.as_ncreader" title="Link to this definition"></a></dt>
 <dd><p>Convert file into a NetcdfReader instance.
 Returns reader, close_it where close_it is set to True
 if we have to close the file before leaving the procedure.</p>
@@ -2873,7 +2873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.netcdf.structure_from_ncdata">
-<span class="sig-name descname"><span class="pre">structure_from_ncdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ncdata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/netcdf.py#L299-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure_from_ncdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ncdata</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls=&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/netcdf.py#L299-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.netcdf.structure_from_ncdata" title="Link to this definition"></a></dt>
 <dd><p>Read and return a pymatgen structure from a NetCDF file
 containing crystallographic data in the ETSF-IO format.</p>
 <dl class="field-list simple">
@@ -2894,14 +2894,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 pseudopotentials used in Abinit, and a parser to instantiate pseudopotential objects..</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L636-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitHeader</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L636-L646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Dictionary whose keys can be also accessed as attributes.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L450-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L450-L508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a></p>
 <p>An AbinitPseudo is a pseudopotential whose file contains an abinit header.</p>
 <dl class="field-list simple">
@@ -2914,37 +2914,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Valence charge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>Summary line reported in the ABINIT header.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.AbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
@@ -2953,19 +2953,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Hint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L555-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Hint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L555-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Suggested value for the cutoff energy [Hartree units]
 and the cutoff energy for the dense grid (only for PAW pseudos).</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L570-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L570-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Hint.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L579-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L579-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Hint.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
@@ -2973,12 +2973,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L666-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L666-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
 <p>The abinit header found in the NC pseudopotential files.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fhi_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L713-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fhi_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L713-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.fhi_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the FHI abinit header. Example:</p>
 <dl class="simple">
 <dt>Troullier-Martins psp for element  Sc        Thu Oct 27 17:33:22 EDT 1994</dt><dd><p>21.00000   3.00000    940714                zatom, zion, pspdat
@@ -2990,7 +2990,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gth_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L749-L766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gth_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L749-L766"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.gth_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the GTH abinit header. Example:</p>
 <p>Goedecker-Teter-Hutter  Wed May  8 14:27:44 EDT 1996
 1   1   960508                     zatom,zion,pspdat
@@ -3005,7 +3005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hgh_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L734-L747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hgh_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L734-L747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.hgh_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the HGH abinit header. Example:</p>
 <dl class="simple">
 <dt>Hartwigsen-Goedecker-Hutter psp for Ne,  from PRB58, 3641 (1998)</dt><dd><p>10   8  010605 zatom,zion,pspdat
@@ -3016,7 +3016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oncvpsp_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L768-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">oncvpsp_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L768-L794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.oncvpsp_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the ONCVPSP abinit header. Example:</p>
 <dl>
 <dt>Li    ONCVPSP  r_core=  2.01  3.02</dt><dd><blockquote>
@@ -3043,7 +3043,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tm_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L796-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tm_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L796-L854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitHeader.tm_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the TM abinit header. Example:</p>
 <p>Troullier-Martins psp for element Fm         Thu Oct 27 17:28:39 EDT 1994
 100.00000  14.00000    940714                zatom, zion, pspdat</p>
@@ -3065,7 +3065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L511-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L511-L538"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="pymatgen.io.abinit.pseudos.NcPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">NcPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
 <p>Norm-conserving pseudopotential in the Abinit format.</p>
 <dl class="field-list simple">
@@ -3078,38 +3078,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Number of valence electrons.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.nlcc_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
 Returns 0.0 if nlcc is not used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcAbinitPseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>Summary line reported in the ABINIT header.</p>
 </dd></dl>
 
@@ -3117,26 +3117,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L392-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NcPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L392-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class defining the methods that must be implemented
 by the concrete classes representing norm-conserving pseudopotentials.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.has_nlcc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo is generated with non-linear core correction.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nlcc_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.nlcc_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius at which the core charge vanish (i.e. cut-off in a.u.).
 Returns 0.0 if nlcc is not used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.NcPseudo.rcore">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.NcPseudo.rcore" title="Link to this definition"></a></dt>
 <dd><p>Radius of the pseudization sphere in a.u.</p>
 </dd></dl>
 
@@ -3144,12 +3144,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L857-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitHeader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">summary</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L857-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitHeader" title="pymatgen.io.abinit.pseudos.AbinitHeader"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitHeader</span></code></a></p>
 <p>The abinit header found in the PAW pseudopotential files.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L906-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ppdesc</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L906-L980"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitHeader.paw_header" title="Link to this definition"></a></dt>
 <dd><p>Parse the PAW abinit header. Examples:</p>
 <dl>
 <dt>Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5</dt><dd><blockquote>
@@ -3225,7 +3225,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L541-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawAbinitPseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L541-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.AbinitPseudo" title="pymatgen.io.abinit.pseudos.AbinitPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbinitPseudo</span></code></a></p>
 <p>Paw pseudopotential in the Abinit format.</p>
 <dl class="field-list simple">
@@ -3238,13 +3238,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawAbinitPseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
@@ -3253,19 +3253,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L420-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawPseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L420-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class that defines the methods that must be implemented
 by the concrete classes representing PAW pseudopotentials.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.paw_radius">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawPseudo.rcore">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rcore</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawPseudo.rcore" title="Link to this definition"></a></dt>
 <dd><p>Alias of paw_radius.</p>
 </dd></dl>
 
@@ -3273,7 +3273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawXmlSetup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1173-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PawXmlSetup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1173-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">Pseudo</span></code></a>, <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PawPseudo" title="pymatgen.io.abinit.pseudos.PawPseudo"><code class="xref py py-class docutils literal notranslate"><span class="pre">PawPseudo</span></code></a></p>
 <p>Setup class for PawXml.</p>
 <dl class="field-list simple">
@@ -3283,49 +3283,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Number of valence electrons.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density">
-<span class="sig-name descname"><span class="pre">ae_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ae_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_core_density" title="Link to this definition"></a></dt>
 <dd><p>The all-electron radial density.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves">
-<span class="sig-name descname"><span class="pre">ae_partial_waves</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ae_partial_waves</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.ae_partial_waves" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the AE partial waves indexed by state.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_local">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.l_max">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">paw_radius</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.paw_radius" title="Link to this definition"></a></dt>
 <dd><p>Radius of the PAW sphere in a.u.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities">
-<span class="sig-name descname"><span class="pre">plot_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L1393-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L1393-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_densities" title="Link to this definition"></a></dt>
 <dd><p>Plot the PAW densities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3376,7 +3376,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors">
-<span class="sig-name descname"><span class="pre">plot_projectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L1451-L1476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_projectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L1451-L1476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_projectors" title="Link to this definition"></a></dt>
 <dd><p>Plot the PAW projectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3430,7 +3430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves">
-<span class="sig-name descname"><span class="pre">plot_waves</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L1419-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_waves</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">plt.Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">12</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L1419-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.plot_waves" title="Link to this definition"></a></dt>
 <dd><p>Plot the AE and the pseudo partial waves.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3487,43 +3487,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions">
-<span class="sig-name descname"><span class="pre">projector_functions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projector_functions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.projector_functions" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the PAW projectors indexed by state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density">
-<span class="sig-name descname"><span class="pre">pseudo_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudo_core_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_core_density" title="Link to this definition"></a></dt>
 <dd><p>The pseudized radial density.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudo_partial_waves</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pseudo_partial_waves</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.pseudo_partial_waves" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with the pseudo partial waves indexed by state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.root">
-<span class="sig-name descname"><span class="pre">root</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">root</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.root" title="Link to this definition"></a></dt>
 <dd><p>Root tree of XML.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.summary" title="Link to this definition"></a></dt>
 <dd><p>String summarizing the most important properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>Here I assume that the ab-initio code can treat the SOC within the on-site approximation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs">
-<span class="sig-name descname"><span class="pre">yield_figs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1386-L1391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">yield_figs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1386-L1391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PawXmlSetup.yield_figs" title="Link to this definition"></a></dt>
 <dd><p>This function <em>generates</em> a predefined list of matplotlib figures with minimal input from the user.</p>
 </dd></dl>
 
@@ -3531,31 +3531,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L88-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Pseudo</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L88-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class defining the methods that must be
 implemented by the concrete pseudo-potential sub-classes.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z" title="Link to this definition"></a></dt>
 <dd><p>The atomic number of the atom.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.Z_val">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Z_val</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.Z_val" title="Link to this definition"></a></dt>
 <dd><p>Valence charge.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L243-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L243-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_pseudo">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L94-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_pseudo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L94-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_pseudo" title="Link to this definition"></a></dt>
 <dd><p>Convert obj into a pseudo. Accepts:</p>
 <blockquote>
 <div><ul class="simple">
@@ -3567,7 +3567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile">
-<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L272-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_tmpfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmpdir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L272-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.as_tmpfile" title="Link to this definition"></a></dt>
 <dd><p>Copy the pseudopotential to a temporary a file and returns a new pseudopotential object.
 Useful for unit tests in which we have to change the content of the file.</p>
 <dl class="field-list simple">
@@ -3580,43 +3580,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.basename">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.basename" title="Link to this definition"></a></dt>
 <dd><p>File basename.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.compute_md5">
-<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L225-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L225-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.compute_md5" title="Link to this definition"></a></dt>
 <dd><p>Compute and return MD5 hash value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.djrepo_path">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">djrepo_path</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.djrepo_path" title="Link to this definition"></a></dt>
 <dd><p>The path of the djrepo file. None if file does not exist.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.element" title="Link to this definition"></a></dt>
 <dd><p>Pymatgen Element.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.filepath">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">filepath</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.filepath" title="Link to this definition"></a></dt>
 <dd><p>Absolute path to pseudopotential file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L259-L270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L104-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L104-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.from_file" title="Link to this definition"></a></dt>
 <dd><p>Build an instance of a concrete Pseudo subclass from filename.
 Note: the parser knows the concrete class that should be instantiated
 Client code should rely on the abstract interface provided by Pseudo.</p>
@@ -3624,19 +3624,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_dojo_report</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_dojo_report" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo has an associated <cite>DOJO_REPORT</cite> section.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.has_hints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_hints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.has_hints" title="Link to this definition"></a></dt>
 <dd><p>True if self provides hints on the cutoff energy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy">
-<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L313-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hint_for_accuracy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">accuracy</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'normal'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L313-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.hint_for_accuracy" title="Link to this definition"></a></dt>
 <dd><p>Get a Hint object with the suggested value of ecut [Ha] and
 pawecutdg [Ha] for the given accuracy.
 ecut and pawecutdg are set to zero if no hint is available.</p>
@@ -3649,37 +3649,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.isnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">isnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.isnc" title="Link to this definition"></a></dt>
 <dd><p>True if norm-conserving pseudopotential.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.ispaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ispaw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.ispaw" title="Link to this definition"></a></dt>
 <dd><p>True if PAW pseudopotential.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_local">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_local</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_local" title="Link to this definition"></a></dt>
 <dd><p>Angular momentum used for the local part.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.l_max">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">l_max</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.l_max" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.md5">
-<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">md5</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.md5" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile">
-<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L343-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">open_pspsfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ecut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pawecutdg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L343-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.open_pspsfile" title="Link to this definition"></a></dt>
 <dd><p>Calls Abinit to compute the internal tables for the application of the
 pseudopotential part. Returns PspsFile object providing methods
 to plot and analyze the data or None if file is not found or it’s not readable.</p>
@@ -3695,32 +3695,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.summary">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.summary" title="Link to this definition"></a></dt>
 <dd><p>String summarizing the most important properties.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.supports_soc">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">supports_soc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.supports_soc" title="Link to this definition"></a></dt>
 <dd><p>True if the pseudo can be used in a calculation with spin-orbit coupling.
 Base classes should provide a concrete implementation that computes this value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.symbol" title="Link to this definition"></a></dt>
 <dd><p>Element symbol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L132-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L132-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.to_str" title="Link to this definition"></a></dt>
 <dd><p>String representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.Pseudo.type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.Pseudo.type" title="Link to this definition"></a></dt>
 <dd><p>Type of pseudo.</p>
 </dd></dl>
 
@@ -3728,14 +3728,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L983-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L983-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Base Error class for the exceptions raised by PseudoParser.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L987-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L987-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Responsible for parsing pseudopotential files and returning pseudopotential objects.</p>
 <dl class="simple">
@@ -3744,13 +3744,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.Error">
-<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L983-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L983-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.Error" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoParseError" title="pymatgen.io.abinit.pseudos.PseudoParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">PseudoParseError</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.parse">
-<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1114-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1114-L1160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.parse" title="Link to this definition"></a></dt>
 <dd><p>Read and parse a pseudopotential file. Main entry point for client code.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3761,31 +3761,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pspcod</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">psp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L997-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pspcod</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">psp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L997-L1003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Supported values of pspcod.</p>
 <p>Create new instance of ppdesc(pspcod, name, psp_type, format)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format">
-<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.format" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type">
-<span class="sig-name descname"><span class="pre">psp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">psp_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.psp_type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod">
-<span class="sig-name descname"><span class="pre">pspcod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pspcod</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.ppdesc.pspcod" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -3793,7 +3793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc">
-<span class="sig-name descname"><span class="pre">read_ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1072-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_ppdesc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1072-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.read_ppdesc" title="Link to this definition"></a></dt>
 <dd><p>Read the pseudopotential descriptor from filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3807,7 +3807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoParser.scan_directory">
-<span class="sig-name descname"><span class="pre">scan_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_fnames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1031-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scan_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_fnames</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">()</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1031-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoParser.scan_directory" title="Link to this definition"></a></dt>
 <dd><p>Analyze the files contained in directory dirname.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3827,7 +3827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1516-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PseudoTable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pseudos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.abinit.pseudos.Pseudo" title="pymatgen.io.abinit.pseudos.Pseudo"><span class="pre">Pseudo</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1516-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Define the pseudopotentials from the element table.
 Individidual elements are accessed by name, symbol or atomic number.</p>
@@ -3844,7 +3844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements">
-<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1682-L1696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_combinations_for_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1682-L1696"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.all_combinations_for_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a list with all the possible combination of pseudos
 for the given list of element_symbols.
 Each item is a list of pseudopotential objects.</p>
@@ -3854,37 +3854,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allnc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allnc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allnc" title="Link to this definition"></a></dt>
 <dd><p>True if all pseudos are norm-conserving.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.allpaw">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">allpaw</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.allpaw" title="Link to this definition"></a></dt>
 <dd><p>True if all pseudos are PAW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1654-L1667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1654-L1667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary for MSONable protocol.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.as_table">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1530-L1533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">as_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">items</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1530-L1533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.as_table" title="Link to this definition"></a></dt>
 <dd><p>Return an instance of PseudoTable from the iterable items.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1669-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1669-L1676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Build instance from dictionary (MSONable protocol).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.from_dir">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1535-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">top</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_dirs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'_*'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1535-L1576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.from_dir" title="Link to this definition"></a></dt>
 <dd><p>Find all pseudos in the directory tree starting from top.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3903,7 +3903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure">
-<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1765-L1775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pseudos_for_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1765-L1775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.get_pseudos_for_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the list of Pseudo objects to be used for this Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3920,13 +3920,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.is_complete">
-<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1678-L1680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_complete</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">118</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1678-L1680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.is_complete" title="Link to this definition"></a></dt>
 <dd><p>True if table is complete i.e. all elements with Z &lt; zmax have at least on pseudopotential.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.print_table">
-<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1777-L1788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filter_function=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1777-L1788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.print_table" title="Link to this definition"></a></dt>
 <dd><p>A pretty ASCII printer for the periodic table, based on some filter_function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3942,7 +3942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol">
-<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1698-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudo_with_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_multi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1698-L1713"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudo_with_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the pseudo with the given chemical symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3960,7 +3960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols">
-<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1715-L1730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pseudos_with_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1715-L1730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.pseudos_with_symbols" title="Link to this definition"></a></dt>
 <dd><p>Get the pseudos with the given chemical symbols.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Raises<span class="colon">:</span></dt>
@@ -3971,7 +3971,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select">
-<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1824-L1834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">condition</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.abinit.pseudos.PseudoTable" title="pymatgen.io.abinit.pseudos.PseudoTable"><span class="pre">PseudoTable</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1824-L1834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select" title="Link to this definition"></a></dt>
 <dd><p>Select only those pseudopotentials for which condition is True.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3988,20 +3988,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_family">
-<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1848-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_family</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">family</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1848-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_family" title="Link to this definition"></a></dt>
 <dd><p>Return PseudoTable with element belonging to the specified family, e.g. family=”alkaline”.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_rows">
-<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1840-L1846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_rows</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rows</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1840-L1846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_rows" title="Link to this definition"></a></dt>
 <dd><p>Get new class:<cite>PseudoTable</cite> object with pseudos in the given rows of the periodic table.
 rows can be either a int or a list of integers.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.select_symbols">
-<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1732-L1763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">select_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ret_list</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1732-L1763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.select_symbols" title="Link to this definition"></a></dt>
 <dd><p>Get a PseudoTable with the pseudopotentials with the given list of chemical symbols.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4016,13 +4016,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z">
-<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1820-L1822"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_by_z</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1820-L1822"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sort_by_z" title="Link to this definition"></a></dt>
 <dd><p>Return a new PseudoTable with pseudos sorted by Z.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.sorted">
-<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1803-L1818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sorted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">attrname</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1803-L1818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.sorted" title="Link to this definition"></a></dt>
 <dd><p>Sort the table according to the value of attribute attrname.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -4036,19 +4036,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.to_table">
-<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1790-L1801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filter_function</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1790-L1801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.to_table" title="Link to this definition"></a></dt>
 <dd><p>Return string with data in tabular form.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report">
-<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1836-L1838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">with_dojo_report</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1836-L1838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.with_dojo_report" title="Link to this definition"></a></dt>
 <dd><p>Select pseudos containing the DOJO_REPORT section. Return new class:<cite>PseudoTable</cite> object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.PseudoTable.zlist">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">zlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.PseudoTable.zlist" title="Link to this definition"></a></dt>
 <dd><p>Ordered list with the atomic numbers available in the table.</p>
 </dd></dl>
 
@@ -4056,20 +4056,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L1163-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialFunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L1163-L1170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Radial Function class.</p>
 <p>TODO: use RadialFunction from pseudo_dojo.</p>
 <p>Create new instance of RadialFunction(mesh, values)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.mesh">
-<span class="sig-name descname"><span class="pre">mesh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mesh</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Any</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.mesh" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.RadialFunction.values">
-<span class="sig-name descname"><span class="pre">values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">values</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/pseudos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.RadialFunction.values" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -4077,13 +4077,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.l2str">
-<span class="sig-name descname"><span class="pre">l2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_ang_mom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L75-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.l2str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l2str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_ang_mom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L75-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.l2str" title="Link to this definition"></a></dt>
 <dd><p>Convert the angular momentum l (int) to string.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.pseudos.str2l">
-<span class="sig-name descname"><span class="pre">str2l</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/pseudos.py#L83-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.str2l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str2l</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/pseudos.py#L83-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.pseudos.str2l" title="Link to this definition"></a></dt>
 <dd><p>Convert a string to the angular momentum l (int).</p>
 </dd></dl>
 
@@ -4093,7 +4093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Support for Abinit input variables.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputVariable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valperline</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L23-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputVariable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valperline</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L23-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>An Abinit input variable.</p>
 <dl class="field-list simple">
@@ -4108,51 +4108,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.basename">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.basename" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">basename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.basename" title="Link to this definition"></a></dt>
 <dd><p>The name trimmed of any dataset index.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.dataset">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dataset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.dataset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dataset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.dataset" title="Link to this definition"></a></dt>
 <dd><p>The dataset index in string form.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list">
-<span class="sig-name descname"><span class="pre">format_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list" title="Link to this definition"></a></dt>
 <dd><p>Format a list of values into a string.
 The result might be spread among several lines.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_list2d">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_list2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L143-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_list2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L143-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_list2d" title="Link to this definition"></a></dt>
 <dd><p>Format a list of lists.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.format_scalar">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L115-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">format_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float_decimal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L115-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.format_scalar" title="Link to this definition"></a></dt>
 <dd><p>Format a single numerical value into a string
 with the appropriate number of decimal.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.get_value">
-<span class="sig-name descname"><span class="pre">get_value</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.get_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_value</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L46-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.get_value" title="Link to this definition"></a></dt>
 <dd><p>Return the value.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.name" title="Link to this definition"></a></dt>
 <dd><p>Name of the variable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.InputVariable.units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/abinit/variable.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.InputVariable.units" title="Link to this definition"></a></dt>
 <dd><p>The units.</p>
 </dd></dl>
 
@@ -4160,7 +4160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.variable.flatten">
-<span class="sig-name descname"><span class="pre">flatten</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/abinit/variable.py#L202-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.flatten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">flatten</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iterable</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/variable.py#L202-L218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.variable.flatten" title="Link to this definition"></a></dt>
 <dd><p>Make an iterable flat, i.e. a 1d iterable object.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.io.aims.html b/docs/pymatgen.io.aims.html
index d1a1b982098..12245b239b0 100644
--- a/docs/pymatgen.io.aims.html
+++ b/docs/pymatgen.io.aims.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.aims package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.aims package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -99,6 +99,20 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
+</ul>
+</li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
+<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li><a class="reference internal" href="#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
@@ -348,12 +362,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Works for aims cube objects, geometry.in and control.in</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L391-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L392-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An FHI-aims control.in file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn._parameters">
-<span class="sig-name descname"><span class="pre">_parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn._parameters" title="Link to this definition"></a></dt>
 <dd><p>The parameters dictionary containing all input
 flags (key) and values for the control.in file</p>
 <dl class="field-list simple">
@@ -365,13 +379,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L622-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L616-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L630-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L624-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -385,7 +399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str">
-<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L463-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L464-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string needed to add a parameter to the control.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -406,7 +420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_content">
-<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L478-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L479-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
 <dd><p>Get the content of the file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -428,13 +442,15 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_species_block">
-<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L594-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L597-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
 <dd><p>Get the basis set information for a structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The structure to get the basis set information for</p></li>
-<li><p><strong>Pat</strong> (<em>species_dir</em><em> (</em><em>str or</em>) – ): The directory to find the species files in</p></li>
+<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
+The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
+or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
 </ul>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
@@ -448,13 +464,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.parameters">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parameters</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.parameters" title="Link to this definition"></a></dt>
 <dd><p>The dictionary of input parameters for control.in</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L552-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L555-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the control.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -480,12 +496,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L234-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L235-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The FHI-aims cubes</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.type">
-<span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.type" title="Link to this definition"></a></dt>
 <dd><p>The value to be outputted as a cube file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -496,7 +512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.origin">
-<span class="sig-name descname"><span class="pre">origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.origin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">origin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.origin" title="Link to this definition"></a></dt>
 <dd><p>The origin of the cube</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -507,7 +523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.edges">
-<span class="sig-name descname"><span class="pre">edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.edges" title="Link to this definition"></a></dt>
 <dd><p>Specifies the edges of a cube: dx, dy, dz
 dx (float): The length of the step in the x direction
 dy (float): The length of the step in the y direction
@@ -521,7 +537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.points">
-<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.points" title="Link to this definition"></a></dt>
 <dd><p>The number of points
 along each edge</p>
 <dl class="field-list simple">
@@ -533,7 +549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.spin_state">
-<span class="sig-name descname"><span class="pre">spin_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.spin_state" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_state</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.spin_state" title="Link to this definition"></a></dt>
 <dd><p>The spin-channel to use either 1 or 2</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -544,7 +560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.kpoint">
-<span class="sig-name descname"><span class="pre">kpoint</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.kpoint" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoint</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.kpoint" title="Link to this definition"></a></dt>
 <dd><p>The k-point to use (the index of the list printed from
 <cite>output k_point_list</cite>)</p>
 <dl class="field-list simple">
@@ -556,7 +572,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.filename" title="Link to this definition"></a></dt>
 <dd><p>The filename to use</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -567,7 +583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.format">
-<span class="sig-name descname"><span class="pre">format</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.format" title="Link to this definition"></a></dt>
 <dd><p>The format to output the cube file in: cube, gOpenMol, or xsf</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -578,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.elf_type">
-<span class="sig-name descname"><span class="pre">elf_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.elf_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elf_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.elf_type" title="Link to this definition"></a></dt>
 <dd><p>The type of electron localization function to use (
 see FHI-aims manual)</p>
 <dl class="field-list simple">
@@ -590,39 +606,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L359-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L360-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.control_block">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.control_block" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_block</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.control_block" title="Link to this definition"></a></dt>
 <dd><p>The block of text for the control.in file of the Cube</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">edges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">edges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">elf_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elf_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cube'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cube'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L375-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L376-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -636,39 +652,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">kpoint</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoint</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">origin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Floats</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">origin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Floats</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">spin_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_state</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L36-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L37-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of an aims geometry.in file</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn._content">
-<span class="sig-name descname"><span class="pre">_content</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_content</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._content" title="Link to this definition"></a></dt>
 <dd><p>The content of the input file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -679,7 +695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn._structure">
-<span class="sig-name descname"><span class="pre">_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn._structure" title="Link to this definition"></a></dt>
 <dd><p>The structure or molecule
 representation of the file</p>
 <dl class="field-list simple">
@@ -691,19 +707,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L181-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L182-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.content">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">content</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">content</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.content" title="Link to this definition"></a></dt>
 <dd><p>Access the contents of the file</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L190-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L191-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -717,7 +733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L109-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L110-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create an AimsGeometryIn from an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -734,7 +750,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L49-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L50-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an input from the content of an input file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -748,7 +764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L123-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L124-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Construct an input file from an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -765,13 +781,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.structure" title="Link to this definition"></a></dt>
 <dd><p>Access structure for the file</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/inputs.py#L160-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L161-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the geometry.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -785,13 +801,120 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 </dd></dl>
 
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L639-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
+<p>An FHI-aims single species’ defaults file.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>data</strong> (<em>str</em>) – A string of the complete species defaults file</p></li>
+<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species</p></li>
+</ul>
+</dd>
+</dl>
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict">
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L723-L725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
+<dd><p>Dictionary representation of the species’ defaults file.</p>
+</dd></dl>
+
+<dl class="py property">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.element">
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element" title="Link to this definition"></a></dt>
+<dd></dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L727-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
+<dd><p>Deserialization of the AimsSpeciesFile object</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L669-L710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
+<dd><p>Initialize from element and basis names.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>element</strong> (<em>str</em>) – the element name (not to confuse with the species)</p></li>
+<li><p><strong>basis</strong> (<em>str</em>) – the directory in which the species’ defaults file is located relative to the
+root <cite>species_defaults</cite> (or <cite>species_defaults/defaults_2020</cite>) directory.`.</p></li>
+<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species. If not specified,
+then equal to element</p></li>
+</ul>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><p>an AimsSpeciesFile instance</p>
+</dd>
+</dl>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_file">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L655-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
+<dd><p>Initialize from file.</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>filename</strong> (<em>str</em>) – The filename of the species’ defaults file</p></li>
+<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species</p></li>
+</ul>
+</dd>
+<dt class="field-even">Returns<span class="colon">:</span></dt>
+<dd class="field-even"><p>The AimsSpeciesFile instance</p>
+</dd>
+</dl>
+</dd></dl>
+
+</dd></dl>
+
+<dl class="py class">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults">
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L733-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
+<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
+<p>A list containing a set of species’ defaults objects with
+methods to read and write them to files</p>
+<dl class="field-list simple">
+<dt class="field-odd">Parameters<span class="colon">:</span></dt>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – a list of labels, for which to build species’ defaults</p></li>
+<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
+The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
+or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
+<li><p><strong>elements</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>] </em><em>| </em><em>None</em>) – a mapping from site labels to elements. If some label is not in this mapping,
+it coincides with an element.</p></li>
+</ul>
+</dd>
+</dl>
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_dict">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L809-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
+<dd><p>Deserialization of the SpeciesDefaults object</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_structure">
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L784-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
+<dd><p>Initialize species defaults from a structure.</p>
+</dd></dl>
+
+<dl class="py method">
+<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.to_dict">
+<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L799-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
+<dd><p>Dictionary representation of the species’ defaults</p>
+</dd></dl>
+
+</dd></dl>
+
 </section>
 <section id="module-pymatgen.io.aims.outputs">
 <span id="pymatgen-io-aims-outputs-module"></span><h2>pymatgen.io.aims.outputs module<a class="headerlink" href="#module-pymatgen.io.aims.outputs" title="Link to this heading"></a></h2>
 <p>A representation of FHI-aims output (based on ASE output parser).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_summary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L33-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metadata</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_summary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L33-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The main output file for FHI-aims.</p>
 <dl class="field-list simple">
@@ -808,73 +931,73 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.aims_version">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.aims_version" title="Link to this definition"></a></dt>
 <dd><p>The version of FHI-aims used for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.all_forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.all_forces" title="Link to this definition"></a></dt>
 <dd><p>The forces for all images in the calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L55-L62"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L55-L62"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dict representation of the outputs for MSONable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.band_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.band_gap" title="Link to this definition"></a></dt>
 <dd><p>The band gap for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.cbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.cbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.cbm" title="Link to this definition"></a></dt>
 <dd><p>The LUMO level for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.completed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.completed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.completed" title="Link to this definition"></a></dt>
 <dd><p>Did the calculation complete.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.direct_band_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_band_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.direct_band_gap" title="Link to this definition"></a></dt>
 <dd><p>The direct band gap for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.fermi_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fermi_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fermi_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.fermi_energy" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The total energy for the final structure in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.final_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>The final structure for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L94-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L94-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -888,7 +1011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_outfile">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L64-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_outfile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">outfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L64-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_outfile" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -902,7 +1025,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L79-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L79-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct an AimsOutput from an output file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -916,7 +1039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.get_results_for_image">
-<span class="sig-name descname"><span class="pre">get_results_for_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">image_ind</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/outputs.py#L114-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_results_for_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">image_ind</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/outputs.py#L114-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.get_results_for_image" title="Link to this definition"></a></dt>
 <dd><p>Get the results dictionary for a particular image or slice of images.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -930,49 +1053,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure for the calculations.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.metadata">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.metadata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.metadata" title="Link to this definition"></a></dt>
 <dd><p>The system metadata.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.n_images">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.n_images" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_images</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.n_images" title="Link to this definition"></a></dt>
 <dd><p>The number of images in results.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stress" title="Link to this definition"></a></dt>
 <dd><p>The stress for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.stresses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stresses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.stresses" title="Link to this definition"></a></dt>
 <dd><p>The atomic virial stresses for the final image of the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structure_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structure_summary" title="Link to this definition"></a></dt>
 <dd><p>The summary of the material/molecule that the calculations represent.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>All images in the output file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.outputs.AimsOutput.vbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.vbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.outputs.AimsOutput.vbm" title="Link to this definition"></a></dt>
 <dd><p>The HOMO level for the final structure in the calculation.</p>
 </dd></dl>
 
@@ -984,7 +1107,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>AIMS output parser, taken from ASE with modifications.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutCalcChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L467-L940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutCalcChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L467-L940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
 <p>A part of the aims.out file corresponding to a single structure.</p>
 <p>Construct the AimsOutCalcChunk.</p>
@@ -999,223 +1122,223 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_f</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_f</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.E_f" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.cbm" title="Link to this definition"></a></dt>
 <dd><p>The conduction band minimnum</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.converged">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.converged" title="Link to this definition"></a></dt>
 <dd><p>True if the calculation is converged</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.coords" title="Link to this definition"></a></dt>
 <dd><p>The cartesian coordinates of the atoms</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric_tensor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dielectric_tensor" title="Link to this definition"></a></dt>
 <dd><p>The dielectric tensor from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.dipole" title="Link to this definition"></a></dt>
 <dd><p>The electric dipole moment from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">direct_gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.direct_gap" title="Link to this definition"></a></dt>
 <dd><p>The direct bandgap</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.electronic_temperature" title="Link to this definition"></a></dt>
 <dd><p>The electronic temperature for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.energy" title="Link to this definition"></a></dt>
 <dd><p>The energy from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.array</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.array</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.forces" title="Link to this definition"></a></dt>
 <dd><p>The forces from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">free_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">free_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.free_energy" title="Link to this definition"></a></dt>
 <dd><p>The free energy of the calculation</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.gap">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.gap" title="Link to this definition"></a></dt>
 <dd><p>The band gap</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_atomic_dipoles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_atomic_dipoles</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_atomic_dipoles" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld atomic dipoles of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_charges" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld charges of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_dipole" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld dipole of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_volumes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hirshfeld_volumes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.hirshfeld_volumes" title="Link to this definition"></a></dt>
 <dd><p>The Hirshfeld atomic dipoles of the system</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_lattice" title="Link to this definition"></a></dt>
 <dd><p>The initial Lattice of the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure for the calculation</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metallic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metallic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.is_metallic" title="Link to this definition"></a></dt>
 <dd><p>Is the system is metallic.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_point_weights" title="Link to this definition"></a></dt>
 <dd><p>The k-point weights for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.k_points" title="Link to this definition"></a></dt>
 <dd><p>All k-points listed in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.lattice" title="Link to this definition"></a></dt>
 <dd><p>The Lattice object for the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.magmom" title="Link to this definition"></a></dt>
 <dd><p>The magnetic moment of the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_atoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms in the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of Kohn-Sham states for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_iter</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_iter</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_iter" title="Link to this definition"></a></dt>
 <dd><p>The number of steps needed to converge the SCF cycle for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_k_points" title="Link to this definition"></a></dt>
 <dd><p>The number of k_ppoints for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.n_spins" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.polarization" title="Link to this definition"></a></dt>
 <dd><p>The polarization vector from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.results">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">results</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.results" title="Link to this definition"></a></dt>
 <dd><p>Convert an AimsOutChunk to a Results Dictionary.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.species">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.species" title="Link to this definition"></a></dt>
 <dd><p>The list of atomic symbols for all atoms in the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stress">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stress</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Matrix3D</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stress" title="Link to this definition"></a></dt>
 <dd><p>The stress from the aims.out file and convert to kbar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.array</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stresses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">np.array</span><span class="p"><span class="pre">[</span></span><span class="pre">Matrix3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.stresses" title="Link to this definition"></a></dt>
 <dd><p>The stresses from the aims.out file and convert to kbar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.structure" title="Link to this definition"></a></dt>
 <dd><p>The pytmagen SiteCollection of the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">vbm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.vbm" title="Link to this definition"></a></dt>
 <dd><p>The valance band maximum</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk.velocities" title="Link to this definition"></a></dt>
 <dd><p>The velocities of the atoms</p>
 </dd></dl>
 
@@ -1223,12 +1346,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L65-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L65-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base class for AimsOutChunks.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.lines">
-<span class="sig-name descname"><span class="pre">lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.lines" title="Link to this definition"></a></dt>
 <dd><p>The list of all lines in the chunk</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1239,12 +1362,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar">
-<span class="sig-name descname"><span class="pre">parse_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L108-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scalar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L108-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.parse_scalar" title="Link to this definition"></a></dt>
 <dd><p>Parse a scalar property from the chunk.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1258,7 +1381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for">
-<span class="sig-name descname"><span class="pre">reverse_search_for</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L75-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reverse_search_for</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L75-L89"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.reverse_search_for" title="Link to this definition"></a></dt>
 <dd><p>Find the last time one of the keys appears in self.lines.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1275,7 +1398,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutChunk.search_for_all">
-<span class="sig-name descname"><span class="pre">search_for_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">search_for_all</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L91-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutChunk.search_for_all" title="Link to this definition"></a></dt>
 <dd><p>Find the all times the key appears in self.lines.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1295,84 +1418,84 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutHeaderChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_cache:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L126-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsOutHeaderChunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines:</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_cache:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L126-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutChunk" title="pymatgen.io.aims.parsers.AimsOutChunk"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsOutChunk</span></code></a></p>
 <p>The header of the aims.out file containing general information.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_uuid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">aims_uuid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.aims_uuid" title="Link to this definition"></a></dt>
 <dd><p>The aims-uuid for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">build_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">build_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.build_type" title="Link to this definition"></a></dt>
 <dd><p>The optional build flags passed to cmake.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler" title="Link to this definition"></a></dt>
 <dd><p>The C compiler used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">c_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.c_compiler_flags" title="Link to this definition"></a></dt>
 <dd><p>The C compiler flags used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">commit_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">commit_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.commit_hash" title="Link to this definition"></a></dt>
 <dd><p>The commit hash for the FHI-aims version.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electronic_temperature</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.electronic_temperature" title="Link to this definition"></a></dt>
 <dd><p>The electronic temperature for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler" title="Link to this definition"></a></dt>
 <dd><p>The fortran compiler used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fortran_compiler_flags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.fortran_compiler_flags" title="Link to this definition"></a></dt>
 <dd><p>The fortran compiler flags used to make FHI-aims.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.header_summary" title="Link to this definition"></a></dt>
 <dd><p>Dictionary summarizing the information inside the header.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_charges</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_charges" title="Link to this definition"></a></dt>
 <dd><p>The initial charges for the structure</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_lattice" title="Link to this definition"></a></dt>
 <dd><p>The initial lattice vectors from the aims.out file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_magnetic_moments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_magnetic_moments" title="Link to this definition"></a></dt>
 <dd><p>The initial magnetic Moments</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">initial_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.initial_structure" title="Link to this definition"></a></dt>
 <dd><p>The initial structure</p>
 <p>Using the FHI-aims output file recreate the initial structure for
 the calculation.</p>
@@ -1380,78 +1503,78 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_md</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_md</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_md" title="Link to this definition"></a></dt>
 <dd><p>Is the output for a molecular dynamics calculation?</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_relaxation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_relaxation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.is_relaxation" title="Link to this definition"></a></dt>
 <dd><p>Is the output for a relaxation?</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_point_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_point_weights" title="Link to this definition"></a></dt>
 <dd><p>The k-point weights for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.k_points" title="Link to this definition"></a></dt>
 <dd><p>All k-points listed in the calculation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines">
-<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lines</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.lines" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linked_against</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">linked_against</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.linked_against" title="Link to this definition"></a></dt>
 <dd><p>All libraries used to link the FHI-aims executable.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">metadata_summary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.metadata_summary" title="Link to this definition"></a></dt>
 <dd><p>Dictionary containing all metadata for FHI-aims build.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_atoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms for the material.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of Kohn-Sham states for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_electrons" title="Link to this definition"></a></dt>
 <dd><p>The number of electrons for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_k_points</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_k_points" title="Link to this definition"></a></dt>
 <dd><p>The number of k_ppoints for the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_spins</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.n_spins" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels for the chunk.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">version_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">version_number</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/parsers.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk.version_number" title="Link to this definition"></a></dt>
 <dd><p>The commit hash for the FHI-aims version.</p>
 </dd></dl>
 
@@ -1459,7 +1582,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.AimsParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsParseError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L37-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsParseError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L37-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.AimsParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception raised if an error occurs when parsing an Aims output file.</p>
 <p>Initialize the error with the message, message</p>
@@ -1467,14 +1590,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.ParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L33-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.ParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L33-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.ParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Parse error during reading of a file</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.check_convergence">
-<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chunks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="pymatgen.io.aims.parsers.AimsOutCalcChunk"><span class="pre">AimsOutCalcChunk</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L1041-L1055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.check_convergence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_convergence</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chunks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutCalcChunk" title="pymatgen.io.aims.parsers.AimsOutCalcChunk"><span class="pre">AimsOutCalcChunk</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L1041-L1055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.check_convergence" title="Link to this definition"></a></dt>
 <dd><p>Check if the aims output file is for a converged calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1493,7 +1616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_aims_out_chunks">
-<span class="sig-name descname"><span class="pre">get_aims_out_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_chunk</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Generator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L985-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_aims_out_chunks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_out_chunks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_chunk</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Generator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L985-L1038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_aims_out_chunks" title="Link to this definition"></a></dt>
 <dd><p>Yield unprocessed chunks (header, lines) for each AimsOutChunk image.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1510,7 +1633,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_header_chunk">
-<span class="sig-name descname"><span class="pre">get_header_chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L957-L982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_header_chunk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_header_chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.parsers.AimsOutHeaderChunk" title="pymatgen.io.aims.parsers.AimsOutHeaderChunk"><span class="pre">AimsOutHeaderChunk</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L957-L982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_header_chunk" title="Link to this definition"></a></dt>
 <dd><p>Get the header chunk for an output</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1524,7 +1647,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.get_lines">
-<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L943-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">TextIOWrapper</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L943-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.get_lines" title="Link to this definition"></a></dt>
 <dd><p>Get a list of lines from a str or file of content</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1538,7 +1661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info">
-<span class="sig-name descname"><span class="pre">read_aims_header_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L1073-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_header_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L1073-L1098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info" title="Link to this definition"></a></dt>
 <dd><p>Read the FHI-aims header information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1552,7 +1675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_header_info_from_content">
-<span class="sig-name descname"><span class="pre">read_aims_header_info_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L1058-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info_from_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_header_info_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L1058-L1070"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_header_info_from_content" title="Link to this definition"></a></dt>
 <dd><p>Read the FHI-aims header information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1566,7 +1689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output">
-<span class="sig-name descname"><span class="pre">read_aims_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L1127-L1158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_output</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L1127-L1158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output" title="Link to this definition"></a></dt>
 <dd><p>Import FHI-aims output files with all data available.</p>
 <p>Includes all structures for relaxations and MD runs with FHI-aims</p>
 <dl class="field-list simple">
@@ -1585,7 +1708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.parsers.read_aims_output_from_content">
-<span class="sig-name descname"><span class="pre">read_aims_output_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/parsers.py#L1101-L1124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output_from_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_aims_output_from_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">non_convergence_ok</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/parsers.py#L1101-L1124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.parsers.read_aims_output_from_content" title="Link to this definition"></a></dt>
 <dd><p>Read and aims output file from the content of a file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.aims.sets.html b/docs/pymatgen.io.aims.sets.html
index 251933db200..e302aeb48a4 100644
--- a/docs/pymatgen.io.aims.sets.html
+++ b/docs/pymatgen.io.aims.sets.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.aims.sets package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.aims.sets package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -164,12 +164,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining base FHI-aims input set and generator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L178-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L183-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>A class to generate Aims input sets.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_params">
-<span class="sig-name descname"><span class="pre">user_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_params</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_params" title="Link to this definition"></a></dt>
 <dd><p>Updates the default
 parameters for the FHI-aims calculator</p>
 <dl class="field-list simple">
@@ -181,7 +181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.user_kpoints_settings" title="Link to this definition"></a></dt>
 <dd><p>The settings
 used to create the k-grid parameters for FHI-aims</p>
 <dl class="field-list simple">
@@ -193,7 +193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k">
-<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L355-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L366-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <p>inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]</p>
 <dl class="field-list simple">
@@ -217,7 +217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recipcell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recipcell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L395-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recipcell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recipcell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L406-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -243,7 +243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L193-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L198-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an AimsInputSet object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -265,7 +265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L343-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L350-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Update the parameters for a given calculation type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -285,7 +285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.k2d">
-<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L379-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L390-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the kpoint density in each direction from given k_grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -307,19 +307,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_params</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L37-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L38-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>A class to represent a set of Aims inputs.</p>
 <p>Construct the AimsInputSet.</p>
@@ -335,19 +335,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.control_in">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">control_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.control_in" title="Link to this definition"></a></dt>
 <dd><p>The control.in file contents.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.geometry_in">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometry_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geometry_in</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.geometry_in" title="Link to this definition"></a></dt>
 <dd><p>The geometry.in file contents.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.get_input_files">
-<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L67-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L68-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
 <dd><p>Get the input file contents for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -361,13 +361,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.params_json">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_json</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">params_json</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">slice</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/base.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.params_json" title="Link to this definition"></a></dt>
 <dd><p>The JSON representation of the parameters dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters">
-<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L136-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L137-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
 <dd><p>Remove the aims parameters listed in keys.</p>
 <p>This removes the aims variables from the parameters object.</p>
 <dl class="field-list simple">
@@ -390,7 +390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_parameters">
-<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L107-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L108-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
 <dd><p>Set the parameters object for the AimsTemplate.</p>
 <p>This sets the parameters object that is passed to an AimsTemplate and
 resets the control.in file</p>
@@ -409,7 +409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L162-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L167-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set the structure object for this input set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -423,7 +423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.recursive_update">
-<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/base.py#L430-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L441-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
 <dd><p>Update a dictionary recursively and return it.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -451,12 +451,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for band structure calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructureSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'bands'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/bs.py#L61-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the band structure calculation input set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculations</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -467,7 +467,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.k_point_density" title="Link to this definition"></a></dt>
 <dd><p>The number of k_points per angstrom</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -478,12 +478,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'bands'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/bs.py#L73-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/bs.py#L73-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.BandStructureSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -503,19 +503,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GWSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'GW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_point_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/bs.py#L93-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>A generator for the input set for calculations employing GW self-energy correction.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculations</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -526,7 +526,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.k_point_density" title="Link to this definition"></a></dt>
 <dd><p>The number of k_points per angstrom</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -537,12 +537,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'GW'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/bs.py#L106-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/bs.py#L106-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.GWSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -562,14 +562,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_point_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/bs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.bs.prepare_band_input">
-<span class="sig-name descname"><span class="pre">prepare_band_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/bs.py#L23-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.prepare_band_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prepare_band_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/bs.py#L23-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.bs.prepare_band_input" title="Link to this definition"></a></dt>
 <dd><p>Prepare the band information needed for the FHI-aims control.in file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -587,12 +587,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining core FHI-aims input set generators.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L40-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'relaxation'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'trm'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L40-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims relax sets for optimizing internal coordinates and lattice params.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -603,7 +603,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.relax_cell" title="Link to this definition"></a></dt>
 <dd><p>If True then relax the unit cell from the structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -614,7 +614,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force">
-<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_force</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.max_force" title="Link to this definition"></a></dt>
 <dd><p>Maximum allowed force in the calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -625,7 +625,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.method">
-<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">method</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.method" title="Link to this definition"></a></dt>
 <dd><p>Method used for the geometry optimization</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -636,12 +636,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'relaxation'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L56-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L56-L72"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.RelaxSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -661,29 +661,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_force</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">method</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'trm'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax_cell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L75-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SocketIOSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'multi_scf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">host:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'localhost'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">port:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">12345</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L75-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Generate FHI-aims input sets for running with the socket.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -694,7 +694,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.host">
-<span class="sig-name descname"><span class="pre">host</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">host</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.host" title="Link to this definition"></a></dt>
 <dd><p>The hostname for the server the socket is on</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -705,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.port">
-<span class="sig-name descname"><span class="pre">port</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">port</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.port" title="Link to this definition"></a></dt>
 <dd><p>The port the socket server is listening on</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -716,12 +716,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'multi_scf'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L89-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L89-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.SocketIOSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -741,24 +741,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">host</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'localhost'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">port</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">12345</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L17-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSetGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'static'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L17-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="pymatgen.io.aims.sets.base.AimsInputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">AimsInputGenerator</span></code></a></p>
 <p>Common class for ground-state generators.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>The type of calculation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -769,12 +769,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'static'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/sets/core.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/aims/sets/core.py#L27-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/core.py#L27-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.core.StaticSetGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter updates for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.cp2k.html b/docs/pymatgen.io.cp2k.html
index 0aadee004df..014d47417ac 100644
--- a/docs/pymatgen.io.cp2k.html
+++ b/docs/pymatgen.io.cp2k.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.cp2k package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.cp2k package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -449,12 +449,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomicMetadata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">PotentialInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2281-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomicMetadata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">PotentialInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2281-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Metadata for basis sets and potentials in cp2k.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.info" title="Link to this definition"></a></dt>
 <dd><p>Info about this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -465,7 +465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.element">
-<span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">element</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.element" title="Link to this definition"></a></dt>
 <dd><p>Element for this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -476,7 +476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.potential">
-<span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.potential" title="Link to this definition"></a></dt>
 <dd><p>The potential for this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -487,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.name" title="Link to this definition"></a></dt>
 <dd><p>Name of the object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -498,7 +498,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names">
-<span class="sig-name descname"><span class="pre">alias_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alias_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.alias_names" title="Link to this definition"></a></dt>
 <dd><p>Optional aliases</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -509,7 +509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.filename" title="Link to this definition"></a></dt>
 <dd><p>Name of the file containing this object</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -520,7 +520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.version">
-<span class="sig-name descname"><span class="pre">version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.version" title="Link to this definition"></a></dt>
 <dd><p>Version</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -531,49 +531,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">alias_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alias_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash">
-<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2326-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hash</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2326-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_hash" title="Link to this definition"></a></dt>
 <dd><p>Get a hash of this object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2334-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2334-L2336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo"><span class="pre">PotentialInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="pymatgen.io.cp2k.inputs.PotentialInfo"><span class="pre">PotentialInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id4">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All</span> <span class="pre">Electron'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Pseudopotential'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'All</span> <span class="pre">Electron'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Pseudopotential'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2304-L2324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2304-L2324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.AtomicMetadata.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if a desired basis/potential matches requirements.</p>
 <p>Does soft matching on the “info” attribute first. Then soft matches against the
 element and name/aliases.</p>
@@ -581,14 +581,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">version</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2097-L2173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint_sets</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><span class="pre">KpointSet</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BAND.bs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_mos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2097-L2173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify high symmetry paths for outputting the band structure in CP2K.</p>
 <dl class="field-list simple">
@@ -604,7 +604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BandStructure.from_kpoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2135-L2173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2135-L2173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BandStructure.from_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize band structure section from a line-mode Kpoint object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -620,7 +620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Band_Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Band_Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2176-L2178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Band_Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2176-L2178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Band_Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.BandStructure" title="pymatgen.io.cp2k.inputs.BandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">BandStructure</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -637,12 +637,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2766-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2766-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile" title="pymatgen.io.cp2k.inputs.DataFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">DataFile</span></code></a></p>
 <p>Data file for basis sets only.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2770-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2770-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string representation.</p>
 </dd></dl>
 
@@ -650,12 +650,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">core</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">polarization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diffuse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">molopt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lri</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">contracted</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2181-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">core</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valence</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">polarization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">diffuse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">molopt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lri</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">contracted</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2181-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Summary info about a basis set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.electrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -666,7 +666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.core">
-<span class="sig-name descname"><span class="pre">core</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.core" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">core</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.core" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions per core electron</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -677,7 +677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.valence">
-<span class="sig-name descname"><span class="pre">valence</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">valence</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.valence" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions per valence electron OR number of exp if it
 is a FIT formatted admm basis</p>
 <dl class="field-list simple">
@@ -689,7 +689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.polarization">
-<span class="sig-name descname"><span class="pre">polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polarization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.polarization" title="Link to this definition"></a></dt>
 <dd><p>Number of polarization functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -700,7 +700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.diffuse">
-<span class="sig-name descname"><span class="pre">diffuse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diffuse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.diffuse" title="Link to this definition"></a></dt>
 <dd><p>Number of added, diffuse/augmentation functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -711,7 +711,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.cc">
-<span class="sig-name descname"><span class="pre">cc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.cc" title="Link to this definition"></a></dt>
 <dd><p>Correlation consistent</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -722,7 +722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.pc">
-<span class="sig-name descname"><span class="pre">pc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.pc" title="Link to this definition"></a></dt>
 <dd><p>Polarization consistent</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -733,7 +733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.sr">
-<span class="sig-name descname"><span class="pre">sr</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sr</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.sr" title="Link to this definition"></a></dt>
 <dd><p>Short-range optimized</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -744,7 +744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.molopt">
-<span class="sig-name descname"><span class="pre">molopt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molopt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.molopt" title="Link to this definition"></a></dt>
 <dd><p>Optimized for molecules/solids</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -755,7 +755,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.admm">
-<span class="sig-name descname"><span class="pre">admm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">admm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.admm" title="Link to this definition"></a></dt>
 <dd><p>Whether this is an auxiliary basis set for ADMM</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -766,7 +766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.lri">
-<span class="sig-name descname"><span class="pre">lri</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lri</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.lri" title="Link to this definition"></a></dt>
 <dd><p>Whether this is a local resolution of identity auxiliary basis</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -777,7 +777,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.contracted">
-<span class="sig-name descname"><span class="pre">contracted</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contracted</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.contracted" title="Link to this definition"></a></dt>
 <dd><p>Whether this basis set is contracted</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -788,7 +788,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.xc">
-<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.xc" title="Link to this definition"></a></dt>
 <dd><p>Exchange correlation functional used for creating this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -799,87 +799,87 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">admm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">admm</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">cc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">contracted</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contracted</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">core</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">core</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">diffuse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diffuse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id12">
-<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id12" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2228-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2228-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get summary info from a string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id13">
-<span class="sig-name descname"><span class="pre">lri</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lri</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id13" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id14">
-<span class="sig-name descname"><span class="pre">molopt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molopt</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id14" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id15">
-<span class="sig-name descname"><span class="pre">pc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id15" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id16">
-<span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">polarization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id16" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BasisInfo.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2217-L2226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2217-L2226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BasisInfo.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if two basis sets match.</p>
 <p>Will only match those attributes which <em>are</em> defined for this basis info object (one way checking)</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id17">
-<span class="sig-name descname"><span class="pre">sr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sr</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id17" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id18">
-<span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">valence</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id18" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id19">
-<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id19" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrokenSymmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1701-L1830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrokenSymmetry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nel_beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(-1,)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1701-L1830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Define the required atomic orbital occupation assigned in initialization
 of the density matrix, by adding or subtracting electrons from specific
@@ -901,7 +901,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_el</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1764-L1830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_el</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxi_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1764-L1830"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.BrokenSymmetry.from_el" title="Link to this definition"></a></dt>
 <dd><p>Create section from element, oxidation state, and spin.</p>
 </dd></dl>
 
@@ -909,7 +909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cell">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1281-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1281-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cell" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the cell/lattice parameters for the simulation.</p>
 <p>Initialize the cell section.</p>
@@ -925,7 +925,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Coord">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1445-L1487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Coord</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">aliases</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1445-L1487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Coord" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify the coordinates of the atoms using a pymatgen structure object.</p>
 <dl class="field-list simple">
@@ -943,7 +943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K_INPUT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L653-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K_INPUT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L653-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Special instance of ‘Section’ class that is meant to represent the overall cp2k input.
 Distinguishes itself from Section by overriding get_str() to not print this section’s
@@ -951,31 +951,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Initialize Cp2kInput by calling the super.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L693-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L693-L698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_lines">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L709-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L709-L714"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_lines" title="Link to this definition"></a></dt>
 <dd><p>Helper method to read lines of file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L700-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L700-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L676-L681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L676-L681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation of the Cp2kInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Cp2kInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'cp2k.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L759-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'cp2k.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L759-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Cp2kInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write input to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -992,7 +992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1490-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1490-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the density of states.</p>
 <p>Initialize the DOS section.</p>
@@ -1010,35 +1010,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DataFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2732-L2763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DataFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2732-L2763"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A data file for a cp2k calc.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2738-L2745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2738-L2745"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Load from a file, reserved for child classes.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2747-L2751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2747-L2751"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2758-L2760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2758-L2760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.objects">
-<span class="sig-name descname"><span class="pre">objects</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.objects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">objects</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.objects" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DataFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2753-L2756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2753-L2756"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DataFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write to a file.</p>
 </dd></dl>
 
@@ -1046,7 +1046,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Davidson">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Davidson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_prec_each</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1134-L1182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Davidson" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Davidson</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_prec_each</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1134-L1182"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Davidson" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Parameters for davidson diagonalization.</p>
 <dl class="field-list simple">
@@ -1082,7 +1082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Dft">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_set_filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('BASIS_MOLOPT',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L844-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Dft" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_set_filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('BASIS_MOLOPT',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">uks</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L844-L899"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Dft" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the DFT parameters in Cp2k.</p>
 <p>Initialize the DFT section.</p>
@@ -1105,7 +1105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.DftPlusU">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftPlusU</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_u_ramping_each_scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_minus_j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1398-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DftPlusU" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftPlusU</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">init_u_ramping_each_scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_minus_j</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">u_ramping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1398-L1442"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.DftPlusU" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls DFT+U for an atom kind.</p>
 <p>Initialize the DftPlusU section.</p>
@@ -1126,7 +1126,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Diagonalization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Diagonalization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_adapt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_jacobi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jacobi_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1093-L1131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Diagonalization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Diagonalization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps_adapt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_jacobi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jacobi_threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1093-L1131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Diagonalization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls diagonalization settings (if using traditional diagonalization).</p>
 <p>Initialize the diagonalization section.</p>
@@ -1134,7 +1134,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.EDensityCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EDensityCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1642-L1659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EDensityCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1642-L1659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the electron density cube file.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -1177,7 +1177,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.E_Density_Cube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_Density_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1662-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.E_Density_Cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">E_Density_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1662-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.E_Density_Cube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.EDensityCube" title="pymatgen.io.cp2k.inputs.EDensityCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">EDensityCube</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -1219,7 +1219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.ForceEval">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceEval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L819-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.ForceEval" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceEval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L819-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.ForceEval" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the calculation of energy and forces in Cp2k.</p>
 <p>Initialize the ForceEval section.</p>
@@ -1227,12 +1227,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianTypeOrbitalBasisSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nset:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmax:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmin:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nshell:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exponents:</span> <span class="pre">list[list[float]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coefficients:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2339-L2495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianTypeOrbitalBasisSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">BasisInfo</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nset:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmax:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lmin:</span> <span class="pre">list[int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nshell:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exponents:</span> <span class="pre">list[list[float]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coefficients:</span> <span class="pre">list[dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2339-L2495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
 <p>Model definition of a GTO basis set.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.info" title="Link to this definition"></a></dt>
 <dd><p>Cardinality of this basis</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1243,7 +1243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset">
-<span class="sig-name descname"><span class="pre">nset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nset</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nset" title="Link to this definition"></a></dt>
 <dd><p>Number of exponent sets</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1254,7 +1254,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n">
-<span class="sig-name descname"><span class="pre">n</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.n" title="Link to this definition"></a></dt>
 <dd><p>Principle quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1265,7 +1265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax">
-<span class="sig-name descname"><span class="pre">lmax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmax</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmax" title="Link to this definition"></a></dt>
 <dd><p>Maximum angular momentum quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1276,7 +1276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin">
-<span class="sig-name descname"><span class="pre">lmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.lmin" title="Link to this definition"></a></dt>
 <dd><p>Minimum angular momentum quantum number for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1287,7 +1287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell">
-<span class="sig-name descname"><span class="pre">nshell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nshell</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nshell" title="Link to this definition"></a></dt>
 <dd><p>Number of shells for angular momentum l for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1298,7 +1298,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents">
-<span class="sig-name descname"><span class="pre">exponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exponents</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.exponents" title="Link to this definition"></a></dt>
 <dd><p>Exponents for each set</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1309,7 +1309,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients">
-<span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.coefficients" title="Link to this definition"></a></dt>
 <dd><p>Contraction coefficients for each set. Dict[exp-&gt;l-&gt;shell]</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1320,73 +1320,73 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id20">
-<span class="sig-name descname"><span class="pre">coefficients</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficients</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id20" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id21">
-<span class="sig-name descname"><span class="pre">exponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">exponents</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id21" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2427-L2495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2427-L2495"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read from standard cp2k GTO formatted string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2383-L2391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2383-L2391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Convert basis to keyword object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2398-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2398-L2425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get standard cp2k GTO formatted string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id22">
-<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.BasisInfo" title="pymatgen.io.cp2k.inputs.BasisInfo"><span class="pre">BasisInfo</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id22" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id23">
-<span class="sig-name descname"><span class="pre">lmax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmax</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id23" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id24">
-<span class="sig-name descname"><span class="pre">lmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lmin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id24" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id25">
-<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id25" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nexp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nexp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet.nexp" title="Link to this definition"></a></dt>
 <dd><p>Number of exponents.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id26">
-<span class="sig-name descname"><span class="pre">nset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nset</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id26" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id27">
-<span class="sig-name descname"><span class="pre">nshell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nshell</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id27" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Global">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Global</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ENERGY_FORCE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L779-L816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Global" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Global</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ENERGY_FORCE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L779-L816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Global" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls ‘global’ settings for cp2k execution such as RUN_TYPE and PROJECT_NAME.</p>
 <p>Initialize the global section.</p>
@@ -1403,12 +1403,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GthPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">PotentialInfo</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_elecs:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_loc:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nexp_ppl:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_exp_ppl:</span> <span class="pre">Sequence</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2547-L2729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GthPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info:</span> <span class="pre">PotentialInfo</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">element:</span> <span class="pre">Element</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential:</span> <span class="pre">Literal['All</span> <span class="pre">Electron'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'Pseudopotential']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias_names:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_elecs:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_loc:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nexp_ppl:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c_exp_ppl:</span> <span class="pre">Sequence</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radii:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hprj_ppnl:</span> <span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict[int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]]]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2547-L2729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.AtomicMetadata" title="pymatgen.io.cp2k.inputs.AtomicMetadata"><code class="xref py py-class docutils literal notranslate"><span class="pre">AtomicMetadata</span></code></a></p>
 <p>Representation of GTH-type (pseudo)potential.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.info">
-<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.info" title="Link to this definition"></a></dt>
 <dd><p>Info about this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1419,7 +1419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.n_elecs">
-<span class="sig-name descname"><span class="pre">n_elecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_elecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.n_elecs" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons for each quantum number</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1430,7 +1430,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.r_loc">
-<span class="sig-name descname"><span class="pre">r_loc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r_loc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.r_loc" title="Link to this definition"></a></dt>
 <dd><p>Radius of local projectors</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1441,7 +1441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl">
-<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nexp_ppl" title="Link to this definition"></a></dt>
 <dd><p>Number of the local pseudopotential functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1452,7 +1452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl">
-<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.c_exp_ppl" title="Link to this definition"></a></dt>
 <dd><p>Sequence = field(None, description=”Coefficients of the local pseudopotential functions</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1463,7 +1463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.radii">
-<span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.radii" title="Link to this definition"></a></dt>
 <dd><p>Radius of the nonlocal part for angular momentum quantum number l defined by the Gaussian
 function exponents alpha_prj_ppnl</p>
 <dl class="field-list simple">
@@ -1475,7 +1475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nprj">
-<span class="sig-name descname"><span class="pre">nprj</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj" title="Link to this definition"></a></dt>
 <dd><p>Number of projectors</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1486,7 +1486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl">
-<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.nprj_ppnl" title="Link to this definition"></a></dt>
 <dd><p>Number of the non-local projectors for the angular momentum quantum number</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1497,7 +1497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl">
-<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.hprj_ppnl" title="Link to this definition"></a></dt>
 <dd><p>Coefficients of the non-local projector functions. Coeff ij for ang momentum l</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1513,79 +1513,79 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id28">
-<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c_exp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id28" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.from_section">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2620-L2627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2620-L2627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_section" title="Link to this definition"></a></dt>
 <dd><p>Extract GTH-formatted string from a section and convert it to model.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2662-L2729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2662-L2729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize model from a GTH formatted string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2599-L2604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2599-L2604"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Get keyword object for the potential.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2606-L2618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2606-L2618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_section" title="Link to this definition"></a></dt>
 <dd><p>Convert model to a GTH-formatted section object for input files.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.GthPotential.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2629-L2660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2629-L2660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.GthPotential.get_str" title="Link to this definition"></a></dt>
 <dd><p>Convert model to a GTH-formatted string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id29">
-<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id29" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id30">
-<span class="sig-name descname"><span class="pre">n_elecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_elecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id30" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id31">
-<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nexp_ppl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id31" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id32">
-<span class="sig-name descname"><span class="pre">nprj</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id32" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id33">
-<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nprj_ppnl</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id33" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id34">
-<span class="sig-name descname"><span class="pre">r_loc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r_loc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id34" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id35">
-<span class="sig-name descname"><span class="pre">radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">radii</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id35" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L65-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">values</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L65-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A keyword argument in CP2K. Within CP2K Sections, which activate features
 of the CP2K code, the keywords are arguments that control the functionality of that feature.
@@ -1613,19 +1613,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L128-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L128-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L145-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L145-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L157-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">s</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L157-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string.</p>
 <p>Keywords must be labeled with strings. If the post-processor finds
 that the keywords is a number, then None is return (used by
@@ -1639,13 +1639,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L141-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L141-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.get_str" title="Link to this definition"></a></dt>
 <dd><p>String representation of Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Keyword.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L182-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L182-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Keyword.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Change the printing of this keyword’s description.</p>
 </dd></dl>
 
@@ -1653,7 +1653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KeywordList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L187-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KeywordList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L187-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Some keywords can be repeated, which makes accessing them via the normal dictionary
 methods a little unnatural. This class deals with this by defining a collection
@@ -1666,25 +1666,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L221-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L221-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.append" title="Link to this definition"></a></dt>
 <dd><p>Append the keyword list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L225-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Keyword" title="pymatgen.io.cp2k.inputs.Keyword"><span class="pre">Keyword</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L225-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.extend" title="Link to this definition"></a></dt>
 <dd><p>Extend the keyword list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L229-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L229-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.get_str" title="Link to this definition"></a></dt>
 <dd><p>String representation of Keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KeywordList.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L233-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L233-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KeywordList.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Silence all keywords in keyword list.</p>
 </dd></dl>
 
@@ -1692,7 +1692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kind">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kind</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnetization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_BASIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential" title="pymatgen.io.cp2k.inputs.GthPotential"><span class="pre">GthPotential</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ghost</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1305-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kind" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kind</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnetization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_BASIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GthPotential" title="pymatgen.io.cp2k.inputs.GthPotential"><span class="pre">GthPotential</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GTH_POTENTIALS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ghost</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aux_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet" title="pymatgen.io.cp2k.inputs.GaussianTypeOrbitalBasisSet"><span class="pre">GaussianTypeOrbitalBasisSet</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1305-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kind" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify the information for the different atom types being simulated.</p>
 <p>Initialize a KIND section.</p>
@@ -1722,7 +1722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.KpointSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2058-L2089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KpointSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2058-L2089"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.KpointSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Specify a kpoint line to be calculated between special points.</p>
 <dl class="field-list simple">
@@ -1744,7 +1744,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoint_Set">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint_Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2092-L2094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoint_Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2092-L2094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoint_Set" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.KpointSet" title="pymatgen.io.cp2k.inputs.KpointSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointSet</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1765,7 +1765,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_geo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parallel_group_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MONKHORST-PACK'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wavefunctions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COMPLEX'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1912-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_geo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">full_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parallel_group_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scheme</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MONKHORST-PACK'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'B_VECTOR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wavefunctions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COMPLEX'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1912-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Description of the k-points to use for the calculation.</p>
 <dl class="field-list simple">
@@ -1799,7 +1799,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Kpoints.from_kpoints">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1997-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">VaspKpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1997-L2055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Kpoints.from_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Initialize the section from a Kpoints object (pymatgen.io.vasp.inputs). CP2K
 does not have an automatic gamma-point constructor, so this is generally used
 to get the number of divisions from a kpoint static constructor and then
@@ -1822,7 +1822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.LDOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1537-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.LDOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1537-L1570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.LDOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the LDOS (List-Density of states). i.e. projects onto specific atoms.</p>
 <p>Initialize the LDOS section.</p>
@@ -1840,7 +1840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.MOCubes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MOCubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1598-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MOCubes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MOCubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1598-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MOCubes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the molecular orbital eigenvalues.</p>
 <p>Initialize the MO_CUBES section.</p>
@@ -1848,14 +1848,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.MO_Cubes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MO_Cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1637-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MO_Cubes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MO_Cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1637-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.MO_Cubes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.MOCubes" title="pymatgen.io.cp2k.inputs.MOCubes"><code class="xref py py-class docutils literal notranslate"><span class="pre">MOCubes</span></code></a></p>
 <p>Initialize the MO_CUBES section.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Mgrid">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mgrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">80</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1032-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Mgrid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mgrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">80</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1032-L1090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Mgrid" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the multigrid for numerical integration.</p>
 <p>Initialize the MGRID section.</p>
@@ -1879,7 +1879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.OrbitalTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'STRICT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1185-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'STRICT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1185-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.OrbitalTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Turns on the Orbital Transformation scheme for diagonalizing the Hamiltonian. Often faster
 and with guaranteed convergence compared to normal diagonalization, but requires the system
@@ -1924,7 +1924,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PBE">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PBE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameterization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ORIG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1866-L1909"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PBE" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PBE</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameterization</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ORIG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1866-L1909"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PBE" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Info about the PBE functional.</p>
 <dl class="field-list simple">
@@ -1944,7 +1944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PDOS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1512-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PDOS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PDOS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1512-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PDOS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of projected density of states onto the different atom KINDS
 (elemental decomposed DOS).</p>
@@ -1962,12 +1962,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2777-L2785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2777-L2785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.DataFile" title="pymatgen.io.cp2k.inputs.DataFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">DataFile</span></code></a></p>
 <p>Data file for potentials only.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2781-L2785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2781-L2785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize from a string representation.</p>
 </dd></dl>
 
@@ -1975,12 +1975,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlcc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2498-L2544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotentialInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlcc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2498-L2544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Metadata for this potential.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.electrons" title="Link to this definition"></a></dt>
 <dd><p>Total number of electrons</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1991,7 +1991,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.potential_type">
-<span class="sig-name descname"><span class="pre">potential_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.potential_type" title="Link to this definition"></a></dt>
 <dd><p>Potential type (e.g. GTH)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2002,7 +2002,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.nlcc">
-<span class="sig-name descname"><span class="pre">nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nlcc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.nlcc" title="Link to this definition"></a></dt>
 <dd><p>Nonlinear core corrected potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2013,7 +2013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.xc">
-<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.xc" title="Link to this definition"></a></dt>
 <dd><p>Exchange correlation functional used for creating this potential</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2024,42 +2024,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id36">
-<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id36" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2526-L2544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2526-L2544"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a cp2k formatted string representation.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id37">
-<span class="sig-name descname"><span class="pre">nlcc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nlcc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id37" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id38">
-<span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id38" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.PotentialInfo.softmatch">
-<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L2515-L2524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">softmatch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L2515-L2524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.PotentialInfo.softmatch" title="Link to this definition"></a></dt>
 <dd><p>Soft matching to see if two potentials match.</p>
 <p>Will only match those attributes which <em>are</em> defined for this basis info object (one way checking)</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id39">
-<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id39" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.QS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_pgf_orb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extrapolation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ASPC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L913-L968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.QS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_pgf_orb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extrapolation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ASPC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L913-L968"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.QS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the quickstep settings (DFT driver).</p>
 <p>Initialize the QS Section.</p>
@@ -2086,7 +2086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Scf">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Scf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_guess</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RESTART'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L971-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Scf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Scf</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_guess</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'RESTART'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L971-L1029"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Scf" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the self consistent field loop.</p>
 <p>Initialize the Scf section.</p>
@@ -2120,7 +2120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">section_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">location</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L239-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeats</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">section_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">location</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alias</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L239-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic input representation of input to Cp2k. Activates functionality inside of the
 Cp2k executable.</p>
@@ -2162,13 +2162,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L376-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L376-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.add" title="Link to this definition"></a></dt>
 <dd><p>Add another keyword to the current section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.by_path">
-<span class="sig-name descname"><span class="pre">by_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L524-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.by_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">by_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L524-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.by_path" title="Link to this definition"></a></dt>
 <dd><p>Access a sub-section using a path. Used by the file parser.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2179,7 +2179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.check">
-<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L507-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.check" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L507-L522"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.check" title="Link to this definition"></a></dt>
 <dd><p>Check if section exists within the current using a path. Can be useful for cross-checking
 whether or not required dependencies have been satisfied, which CP2K does not enforce.</p>
 <dl class="field-list simple">
@@ -2191,7 +2191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get">
-<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L382-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L382-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get" title="Link to this definition"></a></dt>
 <dd><p>Similar to get for dictionaries. This will attempt to retrieve the
 section or keyword matching d. Will not raise an error if d does not exist.</p>
 <dl class="field-list simple">
@@ -2206,7 +2206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_keyword">
-<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L409-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_keyword" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_keyword</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L409-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_keyword" title="Link to this definition"></a></dt>
 <dd><p>Get function, only for subsections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2220,7 +2220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L397-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L397-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_section" title="Link to this definition"></a></dt>
 <dd><p>Get function, only for subsections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2234,37 +2234,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L539-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L539-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get string representation of Section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.inc">
-<span class="sig-name descname"><span class="pre">inc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L490-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.inc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L490-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.inc" title="Link to this definition"></a></dt>
 <dd><p>Mongo style dict modification. Include.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L502-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L502-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a new section as a subsection of the current one.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.safeset">
-<span class="sig-name descname"><span class="pre">safeset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L474-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.safeset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">safeset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L474-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.safeset" title="Link to this definition"></a></dt>
 <dd><p>Alias for update with strict (no insertions). Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.set">
-<span class="sig-name descname"><span class="pre">set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L470-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L470-L472"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.set" title="Link to this definition"></a></dt>
 <dd><p>Alias for update. Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.setitem">
-<span class="sig-name descname"><span class="pre">setitem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L337-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.setitem" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setitem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L337-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.setitem" title="Link to this definition"></a></dt>
 <dd><p>Helper function for setting items. Kept separate from the double-underscore function so that
 “strict” option can be made possible.</p>
 <p>strict will only set values for items that already have a key entry (no insertion).</p>
@@ -2272,19 +2272,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.silence">
-<span class="sig-name descname"><span class="pre">silence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L584-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.silence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">silence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L584-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.silence" title="Link to this definition"></a></dt>
 <dd><p>Recursively delete all print sections so that only defaults are printed out.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.unset">
-<span class="sig-name descname"><span class="pre">unset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L478-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.unset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L478-L488"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.unset" title="Link to this definition"></a></dt>
 <dd><p>Dict based deletion. Used by custodian.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.update">
-<span class="sig-name descname"><span class="pre">update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L421-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L421-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.update" title="Link to this definition"></a></dt>
 <dd><p>Update the Section according to a dictionary argument. This is most useful
 for providing user-override settings to default parameters. As you pass a
 dictionary the class variables like “description”, “location”, or “repeats”
@@ -2318,7 +2318,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Section.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L572-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L572-L582"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Section.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Change the section verbosity recursively by turning on/off the printing of descriptions.
 Turning off descriptions may reduce the appealing documentation of input files, but also
 helps de-clutter them.</p>
@@ -2328,7 +2328,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SectionList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L593-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SectionList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><span class="pre">Section</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L593-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Section list.</p>
 <p>Initialize a SectionList object using a sequence of sections.</p>
@@ -2339,32 +2339,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L639-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">item</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L639-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.append" title="Link to this definition"></a></dt>
 <dd><p>Append the section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.extend">
-<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L643-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.extend" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extend</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L643-L645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.extend" title="Link to this definition"></a></dt>
 <dd><p>Extend the section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get">
-<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L633-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L633-L637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get" title="Link to this definition"></a></dt>
 <dd><p>Get for section list. If index is specified, return the section at that index.
 Otherwise, return a get on the last section.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L629-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L629-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return string representation of section list.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.SectionList.verbosity">
-<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L647-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verbosity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L647-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.SectionList.verbosity" title="Link to this definition"></a></dt>
 <dd><p>Silence all sections in section list.</p>
 </dd></dl>
 
@@ -2372,7 +2372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Smear">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elec_temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FERMI_DIRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_magnetic_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1667-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Smear" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Smear</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elec_temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FERMI_DIRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_magnetic_moment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1667-L1698"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Smear" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Control electron smearing.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2415,7 +2415,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Subsys">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L902-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Subsys" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L902-L910"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Subsys" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls the definition of the system to be simulated.</p>
 <p>Initialize the subsys section.</p>
@@ -2423,7 +2423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.VHartreeCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VHartreeCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1573-L1590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VHartreeCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1573-L1590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Controls printing of the hartree potential as a cube file.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2466,7 +2466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.V_Hartree_Cube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_Hartree_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1593-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">V_Hartree_Cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1593-L1595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.V_Hartree_Cube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.VHartreeCube" title="pymatgen.io.cp2k.inputs.VHartreeCube"><code class="xref py py-class docutils literal notranslate"><span class="pre">VHartreeCube</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -2508,7 +2508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.XCFunctional">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XCFunctional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1833-L1858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XCFunctional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keywords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subsections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1833-L1858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Section" title="pymatgen.io.cp2k.inputs.Section"><code class="xref py py-class docutils literal notranslate"><span class="pre">Section</span></code></a></p>
 <p>Info about which XC functional to use.</p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
@@ -2551,7 +2551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.inputs.Xc_Functional">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xc_Functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/inputs.py#L1861-L1863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Xc_Functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xc_Functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/inputs.py#L1861-L1863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.inputs.Xc_Functional" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.XCFunctional" title="pymatgen.io.cp2k.inputs.XCFunctional"><code class="xref py py-class docutils literal notranslate"><span class="pre">XCFunctional</span></code></a></p>
 <p>Basic object representing a CP2K Section. Sections activate different parts of the
 calculation. For example, FORCE_EVAL section will activate CP2K’s ability to calculate
@@ -2598,7 +2598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 for parsing CP2K-related outputs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_load</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L38-L1630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_load</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L38-L1630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse output file from CP2K. The CP2K output file is very flexible in the way that
 it is returned. This class will automatically parse parameters that should always be present,
@@ -2617,93 +2617,93 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1600-L1630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1600-L1630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Return dictionary representation of the output.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">band_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.band_structure" title="Link to this definition"></a></dt>
 <dd><p>Band structure object if it has been parsed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calculation_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.calculation_type" title="Link to this definition"></a></dt>
 <dd><p>The calculation type (what io.vasp.outputs calls run_type).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.charge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge from the input file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.complete_dos" title="Link to this definition"></a></dt>
 <dd><p>Complete dos object if it has been parsed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.completed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.completed" title="Link to this definition"></a></dt>
 <dd><p>Did the calculation complete.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.convergence">
-<span class="sig-name descname"><span class="pre">convergence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L397-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convergence</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L397-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.convergence" title="Link to this definition"></a></dt>
 <dd><p>Check whether or not the SCF and geometry optimization cycles converged.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cp2k_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cp2k_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.cp2k_version" title="Link to this definition"></a></dt>
 <dd><p>The cp2k version used in the calculation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_hubbard" title="Link to this definition"></a></dt>
 <dd><p>True if hubbard +U correction was used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_metal" title="Link to this definition"></a></dt>
 <dd><p>Was a band gap found? i.e. is it a metal.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.is_molecule" title="Link to this definition"></a></dt>
 <dd><p>True if the cp2k output was generated for a molecule (i.e.
 no periodicity in the cell).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiplicity</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.multiplicity" title="Link to this definition"></a></dt>
 <dd><p>The spin multiplicity from input file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_warnings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">num_warnings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.num_warnings" title="Link to this definition"></a></dt>
 <dd><p>How many warnings showed up during the run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info">
-<span class="sig-name descname"><span class="pre">parse_atomic_kind_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L725-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_atomic_kind_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L725-L801"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_atomic_kind_info" title="Link to this definition"></a></dt>
 <dd><p>Parse info on what atomic kinds are present and what basis/pseudopotential is describing
 each of them.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure">
-<span class="sig-name descname"><span class="pre">parse_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1257-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1257-L1335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Parse a CP2K bandstructure file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2719,31 +2719,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params">
-<span class="sig-name descname"><span class="pre">parse_cell_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L692-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_cell_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L692-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cell_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the lattice parameters (initial) from the output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor">
-<span class="sig-name descname"><span class="pre">parse_chi_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chi_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1395-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_chi_tensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chi_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1395-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_chi_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the magnetic susceptibility tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params">
-<span class="sig-name descname"><span class="pre">parse_cp2k_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L538-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_cp2k_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L538-L547"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_cp2k_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the CP2K general parameters from CP2K output file into a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params">
-<span class="sig-name descname"><span class="pre">parse_dft_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L578-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dft_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L578-L644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dft_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos">
-<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1171-L1245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1171-L1245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_dos" title="Link to this definition"></a></dt>
 <dd><p>Parse the dos files produced by cp2k calculation. CP2K produces different files based
 on the input file rather than assimilating them all into one file.</p>
 <p>One file type is the overall DOS file, which is used for k-point calculations. For
@@ -2768,7 +2768,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies">
-<span class="sig-name descname"><span class="pre">parse_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L435-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L435-L463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_energies" title="Link to this definition"></a></dt>
 <dd><p>Get the total energy from a CP2K calculation. Presently, the energy reported in the
 trajectory (pos.xyz) file takes precedence over the energy reported in the main output
 file. This is because the trajectory file keeps track of energies in between restarts,
@@ -2778,69 +2778,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files">
-<span class="sig-name descname"><span class="pre">parse_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L211-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L211-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_files" title="Link to this definition"></a></dt>
 <dd><p>Identify files present in the directory with the cp2k output file. Looks for trajectories,
 dos, and cubes.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces">
-<span class="sig-name descname"><span class="pre">parse_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L465-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L465-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_forces" title="Link to this definition"></a></dt>
 <dd><p>Get the forces from the forces file, or from the main output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params">
-<span class="sig-name descname"><span class="pre">parse_global_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L570-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_global_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L570-L576"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_global_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the GLOBAL section parameters from CP2K output file into a dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor">
-<span class="sig-name descname"><span class="pre">parse_gtensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gtensor_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1358-L1393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_gtensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gtensor_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1358-L1393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_gtensor" title="Link to this definition"></a></dt>
 <dd><p>Parse a file containing g tensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld">
-<span class="sig-name descname"><span class="pre">parse_hirshfeld</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L946-L995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hirshfeld</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L946-L995"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hirshfeld" title="Link to this definition"></a></dt>
 <dd><p>Parse the hirshfeld population analysis for each step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo">
-<span class="sig-name descname"><span class="pre">parse_homo_lumo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1147-L1169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_homo_lumo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1147-L1169"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_homo_lumo" title="Link to this definition"></a></dt>
 <dd><p>Find the HOMO - LUMO gap in [eV]. Returns the last value. For gaps/eigenvalues decomposed
 by spin up/spin down channel and over many ionic steps, see parse_mo_eigenvalues().</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine">
-<span class="sig-name descname"><span class="pre">parse_hyperfine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hyperfine_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1337-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hyperfine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hyperfine_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1337-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_hyperfine" title="Link to this definition"></a></dt>
 <dd><p>Parse a file containing hyperfine coupling tensors for each atomic site.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure">
-<span class="sig-name descname"><span class="pre">parse_initial_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L318-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_initial_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L318-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_initial_structure" title="Link to this definition"></a></dt>
 <dd><p>Parse the initial structure from the main cp2k output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input">
-<span class="sig-name descname"><span class="pre">parse_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L559-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L559-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_input" title="Link to this definition"></a></dt>
 <dd><p>Load in the input set from the input file (if it can be found).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps">
-<span class="sig-name descname"><span class="pre">parse_ionic_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L515-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_ionic_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L515-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>Parse the ionic step info. If already parsed, this will just assimilate.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues">
-<span class="sig-name descname"><span class="pre">parse_mo_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L997-L1145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_mo_eigenvalues</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L997-L1145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mo_eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Parse the MO eigenvalues from the cp2k output file. Will get the eigenvalues (and band gap)
 at each ionic step (if more than one exist).</p>
 <p>Everything is decomposed by spin channel. If calculation was performed without spin
@@ -2850,68 +2850,68 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken">
-<span class="sig-name descname"><span class="pre">parse_mulliken</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L931-L944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_mulliken</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L931-L944"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Parse the mulliken population analysis info for each step</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift">
-<span class="sig-name descname"><span class="pre">parse_nmr_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1450-L1452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_nmr_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1450-L1452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_nmr_shift" title="Link to this definition"></a></dt>
 <dd><p>Parse NMR calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps">
-<span class="sig-name descname"><span class="pre">parse_opt_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L879-L929"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_opt_steps</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L879-L929"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_opt_steps" title="Link to this definition"></a></dt>
 <dd><p>Parse the geometry optimization information.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition">
-<span class="sig-name descname"><span class="pre">parse_overlap_condition</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L664-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_overlap_condition</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L664-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_overlap_condition" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the overlap condition number</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params">
-<span class="sig-name descname"><span class="pre">parse_plus_u_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L549-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_plus_u_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L549-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_plus_u_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT+U params.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params">
-<span class="sig-name descname"><span class="pre">parse_qs_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L646-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_qs_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L646-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_qs_params" title="Link to this definition"></a></dt>
 <dd><p>Parse the DFT parameters (as well as functional, HF, vdW params).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman">
-<span class="sig-name descname"><span class="pre">parse_raman</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1458-L1460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_raman</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1458-L1460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_raman" title="Link to this definition"></a></dt>
 <dd><p>Parse raman calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt">
-<span class="sig-name descname"><span class="pre">parse_scf_opt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L826-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scf_opt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L826-L855"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_opt" title="Link to this definition"></a></dt>
 <dd><p>Parse the SCF cycles (not usually important).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params">
-<span class="sig-name descname"><span class="pre">parse_scf_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L676-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_scf_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L676-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_scf_params" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the most import SCF parameters: the max number of scf cycles (max_scf),
 the convergence cutoff for scf (eps_scf),.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses">
-<span class="sig-name descname"><span class="pre">parse_stresses</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L485-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_stresses</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L485-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_stresses" title="Link to this definition"></a></dt>
 <dd><p>Get the stresses from stress file, or from the main output file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures">
-<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L260-L316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">trajectory_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L260-L316"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_structures" title="Link to this definition"></a></dt>
 <dd><p>Parses the structures from a cp2k calculation. Static calculations simply use the initial
 structure. For calculations with ionic motion, the function will look for the appropriate
 trajectory and lattice files based on naming convention. If no file is given, and no file
@@ -2922,31 +2922,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt">
-<span class="sig-name descname"><span class="pre">parse_tddfpt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1454-L1456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_tddfpt</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1454-L1456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_tddfpt" title="Link to this definition"></a></dt>
 <dd><p>Parse TDDFPT calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing">
-<span class="sig-name descname"><span class="pre">parse_timing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L857-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_timing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L857-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_timing" title="Link to this definition"></a></dt>
 <dd><p>Parse the timing info (how long did the run take).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers">
-<span class="sig-name descname"><span class="pre">parse_total_numbers</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L803-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_total_numbers</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L803-L824"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.parse_total_numbers" title="Link to this definition"></a></dt>
 <dd><p>Parse total numbers (not usually important).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.project_name">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">project_name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.project_name" title="Link to this definition"></a></dt>
 <dd><p>What project name was used for this calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully">
-<span class="sig-name descname"><span class="pre">ran_successfully</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L374-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ran_successfully</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L374-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.ran_successfully" title="Link to this definition"></a></dt>
 <dd><p>Sanity checks that the program ran successfully. Looks at the bottom of the CP2K output
 file for the “PROGRAM ENDED” line, which is printed when successfully ran. Also grabs
 the number of warnings issued.</p>
@@ -2954,7 +2954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1477-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1477-L1509"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>Originally from pymatgen.io.vasp.outputs.Outcar.</p>
 <p>General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.</p>
@@ -2985,7 +2985,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1511-L1598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strip=None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1511-L1598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>This function originated in pymatgen.io.vasp.outputs.Outcar.</p>
 <p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
@@ -3030,13 +3030,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.run_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.run_type" title="Link to this definition"></a></dt>
 <dd><p>What type of run (Energy, MD, etc.) was performed.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.Cp2kOutput.spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Was the calculation spin polarized.</p>
 </dd></dl>
 
@@ -3044,19 +3044,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_dos">
-<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1653-L1669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1653-L1669"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_dos" title="Link to this definition"></a></dt>
 <dd><p>Parse a dos file. This format is different from the pdos files.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_energy_file">
-<span class="sig-name descname"><span class="pre">parse_energy_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1634-L1649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_energy_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_energy_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">energy_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1634-L1649"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_energy_file" title="Link to this definition"></a></dt>
 <dd><p>Parse energy file for calculations with multiple ionic steps.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.outputs.parse_pdos">
-<span class="sig-name descname"><span class="pre">parse_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_channel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/outputs.py#L1672-L1775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_channel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">total</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/outputs.py#L1672-L1775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.outputs.parse_pdos" title="Link to this definition"></a></dt>
 <dd><p>Parse a single DOS file created by cp2k. Must contain one PDOS snapshot. i.e. you cannot
 use this cannot deal with multiple concatenated dos files.</p>
 <dl class="field-list simple">
@@ -3112,7 +3112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.CellOptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1354-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.CellOptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1354-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.CellOptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for cell optimization relaxation.</p>
 <dl class="field-list simple">
@@ -3189,21 +3189,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kValidationError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1386-L1397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cp2kValidationError</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">message</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1386-L1397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Cp2k Validation Exception. Not exhausted. May raise validation
 errors for features which actually do work if using a newer version
 of cp2k.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION">
-<span class="sig-name descname"><span class="pre">CP2K_VERSION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'v2022.1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cp2k/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CP2K_VERSION</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'v2022.1'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cp2k/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.Cp2kValidationError.CP2K_VERSION" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-12</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'IRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override_default_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L77-L1336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DftSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">project_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CP2K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_gap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GPW'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_default</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-12</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIIS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FULL_SINGLE_INVERSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'IRAC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linesearch</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupation_preconditioner</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ngrids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">progression_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">override_default_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wfn_restart_file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smearing</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L77-L1336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.inputs.Cp2kInput" title="pymatgen.io.cp2k.inputs.Cp2kInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cp2kInput</span></code></a></p>
 <p>Base for an input set using the Quickstep module (i.e. a DFT calculation). The DFT section is
 pretty vast in CP2K, so this set hopes to make the DFT setup fairly simple. The provided
@@ -3280,19 +3280,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_epr">
-<span class="sig-name descname"><span class="pre">activate_epr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1096-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_epr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1096-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_epr" title="Link to this definition"></a></dt>
 <dd><p>Calculate g-tensor. Requires localize. Suggested with GAPW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization">
-<span class="sig-name descname"><span class="pre">activate_fast_minimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1180-L1189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_fast_minimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1180-L1189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_fast_minimization" title="Link to this definition"></a></dt>
 <dd><p>Modify the set to use fast SCF minimization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hybrid">
-<span class="sig-name descname"><span class="pre">activate_hybrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hybrid_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'PBE0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hf_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_x_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_c_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_memory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_coulomb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_gaussian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_longrange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BASIS_PROJECTION'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_purification_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_exch_correction_func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DEFAULT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_on_initial_p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_p_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L706-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_hybrid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hybrid_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'PBE0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hf_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_x_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.75</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gga_c_fraction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_memory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">omega</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.11</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_coulomb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_gaussian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_longrange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BASIS_PROJECTION'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_purification_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NONE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">admm_exch_correction_func</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DEFAULT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-07</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eps_schwarz_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_on_initial_p</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">screen_p_forces</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L706-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hybrid" title="Link to this definition"></a></dt>
 <dd><p>Basic set for activating hybrid DFT calculation using Auxiliary Density Matrix Method.</p>
 <p>Note 1: When running ADMM with cp2k, memory is very important. If the memory requirements
 exceed what is available (see max_memory), then CP2K will have to calculate the 4-electron
@@ -3360,13 +3360,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_hyperfine">
-<span class="sig-name descname"><span class="pre">activate_hyperfine</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1124-L1126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_hyperfine</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1124-L1126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_hyperfine" title="Link to this definition"></a></dt>
 <dd><p>Print the hyperfine coupling constants.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_localize">
-<span class="sig-name descname"><span class="pre">activate_localize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'OCCUPIED'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">restart</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1128-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_localize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'OCCUPIED'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">preconditioner</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'FULL_ALL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">restart</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1128-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_localize" title="Link to this definition"></a></dt>
 <dd><p>Activate calculation of the maximally localized wannier functions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3382,7 +3382,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_motion">
-<span class="sig-name descname"><span class="pre">activate_motion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.00045</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BFGS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trust_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NVE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermostat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NOSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc_rep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L972-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_motion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_drift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0015</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.00045</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rms_force</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0003</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_iter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'BFGS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trust_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_search</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'2PNT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ensemble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NVE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermostat</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NOSE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nproc_rep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L972-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_motion" title="Link to this definition"></a></dt>
 <dd><p>Turns on the motion section for GEO_OPT, CELL_OPT, etc. calculations.
 Will turn on the printing subsections and also bind any constraints
 to their respective atoms.</p>
@@ -3390,44 +3390,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nmr">
-<span class="sig-name descname"><span class="pre">activate_nmr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1103-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_nmr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1103-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nmr" title="Link to this definition"></a></dt>
 <dd><p>Calculate nmr shifts. Requires localize. Suggested with GAPW.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic">
-<span class="sig-name descname"><span class="pre">activate_nonperiodic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solver</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ANALYTIC'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1213-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_nonperiodic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solver</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ANALYTIC'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1213-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_nonperiodic" title="Link to this definition"></a></dt>
 <dd><p>Activates a calculation with non-periodic calculations by turning of PBC and
 changing the poisson solver. Still requires a CELL to put the atoms.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_polar">
-<span class="sig-name descname"><span class="pre">activate_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1116-L1122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_polar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1116-L1122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_polar" title="Link to this definition"></a></dt>
 <dd><p>Calculate polarizations (including raman).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization">
-<span class="sig-name descname"><span class="pre">activate_robust_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1191-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_robust_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1191-L1199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_robust_minimization" title="Link to this definition"></a></dt>
 <dd><p>Modify the set to use more robust SCF minimization technique.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_spinspin">
-<span class="sig-name descname"><span class="pre">activate_spinspin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_spinspin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1110-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_spinspin" title="Link to this definition"></a></dt>
 <dd><p>Calculate spin-spin coupling tensor. Requires localize.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_tddfpt">
-<span class="sig-name descname"><span class="pre">activate_tddfpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1090-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_tddfpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1090-L1094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_tddfpt" title="Link to this definition"></a></dt>
 <dd><p>Activate TDDFPT for calculating excited states. Only works with GPW. Supports hfx.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential">
-<span class="sig-name descname"><span class="pre">activate_vdw_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dispersion_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1149-L1178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_vdw_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dispersion_functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potential_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1149-L1178"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_vdw_potential" title="Link to this definition"></a></dt>
 <dd><p>Activate van der Waals dispersion corrections.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3443,19 +3443,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization">
-<span class="sig-name descname"><span class="pre">activate_very_strict_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1201-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate_very_strict_minimization</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1201-L1211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.activate_very_strict_minimization" title="Link to this definition"></a></dt>
 <dd><p>Method to modify the set to use very strict SCF minimization scheme</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.create_subsys">
-<span class="sig-name descname"><span class="pre">create_subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1224-L1289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_subsys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1224-L1289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.create_subsys" title="Link to this definition"></a></dt>
 <dd><p>Create the structure for the input.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis_and_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L349-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis_and_potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_and_potential</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L349-L541"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_basis_and_potential" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary of basis and potential info for constructing the input file.</p>
 <p>data in basis_and_potential argument can be specified in several ways:</p>
 <blockquote>
@@ -3513,20 +3513,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_cutoff_from_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L543-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_cutoff_from_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rel_cutoff</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L543-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_cutoff_from_basis" title="Link to this definition"></a></dt>
 <dd><p>Given a basis and a relative cutoff. Determine the ideal cutoff variable.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.get_xc_functionals">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_xc_functionals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L563-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_xc_functionals</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xc_functionals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L563-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.get_xc_functionals" title="Link to this definition"></a></dt>
 <dd><p>Get XC functionals. If simplified names are provided in kwargs, they
 will be expanded into their corresponding X and C names.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters">
-<span class="sig-name descname"><span class="pre">modify_dft_print_iters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_last</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'no'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1291-L1323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">modify_dft_print_iters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">iters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_last</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'no'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1291-L1323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.modify_dft_print_iters" title="Link to this definition"></a></dt>
 <dd><p>Modify all DFT print iterations at once. Common use is to set iters to the max
 number of iterations + 1 and then set add_last to numeric. This would have the
 effect of printing only the first and last iteration, which might be useful for
@@ -3547,7 +3547,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_bandstructure">
-<span class="sig-name descname"><span class="pre">print_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L674-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_bandstructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L674-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Attaches a non-scf band structure calc the end of an SCF loop.</p>
 <p>This requires a kpoint calculation, which is not always default in cp2k.</p>
 <dl class="field-list simple">
@@ -3559,7 +3559,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_dos">
-<span class="sig-name descname"><span class="pre">print_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L608-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ndigits</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L608-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_dos" title="Link to this definition"></a></dt>
 <dd><p>Activate printing of the overall DOS file.</p>
 <p>Note: As of 2022.1, ndigits needs to be set to a sufficient value to ensure data is not lost.
 Note: As of 2022.1, can only be used with a k-point calculation.</p>
@@ -3567,25 +3567,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_e_density">
-<span class="sig-name descname"><span class="pre">print_e_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L669-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_e_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L669-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_e_density" title="Link to this definition"></a></dt>
 <dd><p>Controls the printing of cube files with electronic density and, for UKS, the spin density.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_forces">
-<span class="sig-name descname"><span class="pre">print_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L602-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L602-L606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_forces" title="Link to this definition"></a></dt>
 <dd><p>Print out the forces and stress during calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_hirshfeld">
-<span class="sig-name descname"><span class="pre">print_hirshfeld</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L692-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_hirshfeld</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L692-L695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_hirshfeld" title="Link to this definition"></a></dt>
 <dd><p>Activate or deactivate printing of Hirshfeld charges.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_ldos">
-<span class="sig-name descname"><span class="pre">print_ldos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L630-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_ldos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L630-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_ldos" title="Link to this definition"></a></dt>
 <dd><p>Activate the printing of LDOS files, printing one for each atom kind by default.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3598,13 +3598,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo">
-<span class="sig-name descname"><span class="pre">print_mo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L656-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L656-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo" title="Link to this definition"></a></dt>
 <dd><p>Print molecular orbitals when running non-OT diagonalization.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mo_cubes">
-<span class="sig-name descname"><span class="pre">print_mo_cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L644-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mo_cubes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">write_cube</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nhomo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L644-L654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mo_cubes" title="Link to this definition"></a></dt>
 <dd><p>Activate printing of molecular orbitals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3619,13 +3619,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_mulliken">
-<span class="sig-name descname"><span class="pre">print_mulliken</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L697-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_mulliken</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">on</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L697-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Activate or deactivate printing of Mulliken charges.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_pdos">
-<span class="sig-name descname"><span class="pre">print_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L618-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_pdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nlumo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L618-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_pdos" title="Link to this definition"></a></dt>
 <dd><p>Activate creation of the PDOS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3638,7 +3638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.print_v_hartree">
-<span class="sig-name descname"><span class="pre">print_v_hartree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L660-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_v_hartree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stride</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L660-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.print_v_hartree" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Controls the printing of a cube file with eletrostatic potential generated by the</dt><dd><p>total density (electrons+ions). It is valid only for QS with GPW formalism.</p>
 </dd>
@@ -3648,25 +3648,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L702-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L702-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall charge of the simulation cell.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1325-L1336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1325-L1336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.validate" title="Link to this definition"></a></dt>
 <dd><p>Implements a few checks for a valid input set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_basis_set_file">
-<span class="sig-name descname"><span class="pre">write_basis_set_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BASIS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L594-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_basis_set_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">basis_sets</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BASIS'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L594-L596"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_basis_set_file" title="Link to this definition"></a></dt>
 <dd><p>Write the basis sets to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.DftSet.write_potential_file">
-<span class="sig-name descname"><span class="pre">write_potential_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potentials</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIAL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L598-L600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_potential_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potentials</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIAL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L598-L600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.DftSet.write_potential_file" title="Link to this definition"></a></dt>
 <dd><p>Write the potentials to a file.</p>
 </dd></dl>
 
@@ -3674,7 +3674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridCellOptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridCellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1378-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridCellOptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridCellOptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1378-L1383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridCellOptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for hybrid cell optimization relaxation.</p>
 <dl class="field-list simple">
@@ -3751,7 +3751,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1370-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1370-L1375"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for hybrid geometry relaxation.</p>
 <dl class="field-list simple">
@@ -3828,7 +3828,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.HybridStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1362-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HybridStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1362-L1367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.HybridStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for static calculations.</p>
 <dl class="field-list simple">
@@ -3905,7 +3905,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.RelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1346-L1351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.RelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1346-L1351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.RelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for geometry relaxation.</p>
 <dl class="field-list simple">
@@ -3982,7 +3982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.sets.StaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/sets.py#L1339-L1343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.StaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/sets.py#L1339-L1343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.sets.StaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cp2k.sets.DftSet" title="pymatgen.io.cp2k.sets.DftSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">DftSet</span></code></a></p>
 <p>Quick Constructor for static calculations.</p>
 <dl class="field-list simple">
@@ -4063,19 +4063,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for assisting with cp2k IO.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.chunk">
-<span class="sig-name descname"><span class="pre">chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L99-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.chunk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chunk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L99-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.chunk" title="Link to this definition"></a></dt>
 <dd><p>Chunk the string from a cp2k basis or potential file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff">
-<span class="sig-name descname"><span class="pre">get_truncated_coulomb_cutoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L177-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_truncated_coulomb_cutoff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inp_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L177-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_truncated_coulomb_cutoff" title="Link to this definition"></a></dt>
 <dd><p>Get the truncated Coulomb cutoff for a given structure.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.get_unique_site_indices">
-<span class="sig-name descname"><span class="pre">get_unique_site_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L123-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_unique_site_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_unique_site_indices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L123-L174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.get_unique_site_indices" title="Link to this definition"></a></dt>
 <dd><p>Get unique site indices for a structure according to site properties. Whatever site-property
 has the most unique values is used for indexing.</p>
 <p>For example, if you have magnetic CoO with half Co atoms having a positive moment, and the
@@ -4089,7 +4089,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.natural_keys">
-<span class="sig-name descname"><span class="pre">natural_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L110-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.natural_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">natural_keys</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L110-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.natural_keys" title="Link to this definition"></a></dt>
 <dd><p>Sort text by numbers coming after an underscore with natural number
 convention,
 Ex: [file_1, file_12, file_2] becomes [file_1, file_2, file_12].</p>
@@ -4097,7 +4097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.postprocessor">
-<span class="sig-name descname"><span class="pre">postprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L16-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.postprocessor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">postprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L16-L50"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.postprocessor" title="Link to this definition"></a></dt>
 <dd><p>Helper function to post process the results of the pattern matching functions in Cp2kOutput
 and turn them to Python types.</p>
 <dl class="field-list simple">
@@ -4118,7 +4118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cp2k.utils.preprocessor">
-<span class="sig-name descname"><span class="pre">preprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cp2k/utils.py#L53-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.preprocessor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">preprocessor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cp2k/utils.py#L53-L96"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cp2k.utils.preprocessor" title="Link to this definition"></a></dt>
 <dd><p>Cp2k contains internal preprocessor flags that are evaluated before execution. This helper
 function recognizes those preprocessor flags and replaces them with an equivalent cp2k input
 (this way everything is contained neatly in the cp2k input structure, even if the user preferred
diff --git a/docs/pymatgen.io.exciting.html b/docs/pymatgen.io.exciting.html
index db6d138be30..5abc445ad92 100644
--- a/docs/pymatgen.io.exciting.html
+++ b/docs/pymatgen.io.exciting.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.exciting package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.exciting package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -105,13 +105,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing exciting input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitingInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lockxyz</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L32-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ExcitingInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lockxyz</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L32-L385"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data stored in the structure part of the
 exciting input.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.structure" title="Link to this definition"></a></dt>
 <dd><p>Associated Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -122,7 +122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.title">
-<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.title" title="Link to this definition"></a></dt>
 <dd><p>Optional title string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -133,7 +133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.lockxyz">
-<span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.lockxyz" title="Link to this definition"></a></dt>
 <dd><p>Lockxyz attribute for each site if available. A Nx3 array of booleans.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -155,12 +155,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang">
-<span class="sig-name descname"><span class="pre">bohr2ang</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5291692998219677</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bohr2ang</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.5291692998219677</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.bohr2ang" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L160-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L160-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Filename</p>
@@ -173,19 +173,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L73-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L73-L158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the exciting input from a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lockxyz</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/exciting/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics site properties.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_etree">
-<span class="sig-name descname"><span class="pre">write_etree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L173-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_etree</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L173-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_etree" title="Link to this definition"></a></dt>
 <dd><p>Write the exciting input parameters to an XML object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -212,7 +212,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L313-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L313-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write exciting input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -238,7 +238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.exciting.inputs.ExcitingInput.write_string">
-<span class="sig-name descname"><span class="pre">write_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/exciting/inputs.py#L279-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">celltype</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandstr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/exciting/inputs.py#L279-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.exciting.inputs.ExcitingInput.write_string" title="Link to this definition"></a></dt>
 <dd><p>Write exciting input.xml as a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.feff.html b/docs/pymatgen.io.feff.html
index 6bd33b8742f..0013abca9e8 100644
--- a/docs/pymatgen.io.feff.html
+++ b/docs/pymatgen.io.feff.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.feff package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.feff package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -207,7 +207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>XANES and EXAFS input files, are available, for non-spin case at this time.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L372-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L372-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Atomic cluster centered around the absorbing atom.</p>
 <dl class="field-list simple">
@@ -221,7 +221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.atoms_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L417-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L417-L447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.atoms_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads atomic shells from file such as feff.inp or ATOMS file
 The lines are arranged as follows:</p>
 <p>x y z   ipot    Atom Symbol   Distance   Number</p>
@@ -239,13 +239,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster" title="Link to this definition"></a></dt>
 <dd><p>The atomic cluster as a Molecule object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.cluster_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L449-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cluster_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L449-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.cluster_from_file" title="Link to this definition"></a></dt>
 <dd><p>Parse the feff input file and return the atomic cluster as a Molecule
 object.</p>
 <dl class="field-list simple">
@@ -267,7 +267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.get_lines">
-<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L471-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lines</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L471-L496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.get_lines" title="Link to this definition"></a></dt>
 <dd><p>Get a list of string representations of the atomic configuration
 information(x, y, z, ipot, atom_symbol, distance, id).</p>
 <dl class="field-list simple">
@@ -282,7 +282,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Atoms.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ATOMS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L508-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ATOMS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L508-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Atoms.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Atoms list to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -295,7 +295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.FeffParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L958-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FeffParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L958-L961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.FeffParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
@@ -303,7 +303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L146-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L146-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Create Header for the FEFF input file.</p>
 <p>Has the following format:</p>
@@ -340,13 +340,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.formula" title="Link to this definition"></a></dt>
 <dd><p>Formula of structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_cif_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L199-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L199-L215"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_cif_file" title="Link to this definition"></a></dt>
 <dd><p>Create Header object from cif_file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -365,13 +365,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L227-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L227-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get Header object from file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L277-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L277-L330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads Header string and returns Header object if header was
 generated by pymatgen.
 Note: Checks to see if generated by pymatgen, if not it is impossible</p>
@@ -391,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.header_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L233-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.header_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L233-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.header_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Header string from either a HEADER file or feff.inp file
 Will also read a header from a non-pymatgen generated feff.inp file.</p>
 <dl class="field-list simple">
@@ -406,13 +406,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.structure_symmetry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_symmetry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.structure_symmetry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_symmetry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.structure_symmetry" title="Link to this definition"></a></dt>
 <dd><p>The space group symbol and space number of the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Header.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HEADER'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L362-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HEADER'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L362-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Header.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Header to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -425,7 +425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">paths</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degeneracies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L917-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Paths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">paths</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">degeneracies</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L917-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Set FEFF scattering paths(‘paths.dat’ file used by the ‘genfmt’ module).</p>
 <dl class="field-list simple">
@@ -441,7 +441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Paths.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'paths.dat'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L952-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'paths.dat'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L952-L955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Paths.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write paths.dat.</p>
 </dd></dl>
 
@@ -449,7 +449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L775-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L775-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>FEFF atomic potential.</p>
 <dl class="field-list simple">
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_dict_from_str">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pot_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L839-L870"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_dict_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pot_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L839-L870"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_dict_from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates atomic symbol/potential number dictionary
 forward and reverse.</p>
 <dl class="field-list simple">
@@ -477,7 +477,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.pot_string_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L793-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pot_string_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L793-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.pot_string_from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Potential parameters from a feff.inp or FEFFPOT file.
 The lines are arranged as follows:</p>
 <blockquote>
@@ -495,7 +495,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Potential.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIALS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L907-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POTENTIALS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L907-L914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Potential.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -508,7 +508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L518-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Tags</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L518-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>FEFF control parameters.</p>
 <dl class="field-list simple">
@@ -518,7 +518,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L547-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L547-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -529,7 +529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L734-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L734-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.diff" title="Link to this definition"></a></dt>
 <dd><p>Diff function. Compares two PARAMETER files and indicates which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.</p>
@@ -553,7 +553,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L559-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L559-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates Tags object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -567,7 +567,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L636-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L636-L685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a Tags dictionary from a PARAMETER or feff.inp file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -581,7 +581,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L572-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L572-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string representation of the Tags. The reason why this
 method is different from the __str__ method is to provide options
 for pretty printing.</p>
@@ -604,7 +604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L687-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L687-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Static helper method to convert Feff parameters to proper types, e.g.
 integers, floats, lists, etc.</p>
 <dl class="field-list simple">
@@ -619,7 +619,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.Tags.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PARAMETERS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L627-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'PARAMETERS'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L627-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.Tags.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Tags to a Feff parameter tag file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -632,7 +632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index">
-<span class="sig-name descname"><span class="pre">get_absorbing_atom_symbol_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L984-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_absorbing_atom_symbol_index</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L984-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_absorbing_atom_symbol_index" title="Link to this definition"></a></dt>
 <dd><p>Get the absorbing atom symbol and site index in the given structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -652,7 +652,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.feff.inputs.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/inputs.py#L964-L981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/inputs.py#L964-L981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.inputs.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Get a dict that maps each atomic symbol to a unique integer starting from 1.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -677,7 +677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Currently supports the xmu.dat, ldos.dat output files are for non-spin case.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L382-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L382-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse’eels.dat’ file.</p>
 <dl class="field-list simple">
@@ -687,31 +687,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L425-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L425-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict representations of Xmu object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.atomic_background">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_background</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.atomic_background" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_background</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.atomic_background" title="Link to this definition"></a></dt>
 <dd><p>The atomic background of EELS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.energies" title="Link to this definition"></a></dt>
 <dd><p>The energies in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.fine_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fine_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.fine_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fine_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.fine_structure" title="Link to this definition"></a></dt>
 <dd><p>The fine structure of EELS.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eels_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eels.dat'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L412-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eels_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eels.dat'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L412-L423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.from_file" title="Link to this definition"></a></dt>
 <dd><p>Parse eels spectrum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -725,7 +725,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Eels.total_spectrum">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_spectrum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.total_spectrum" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">total_spectrum</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Eels.total_spectrum" title="Link to this definition"></a></dt>
 <dd><p>The total eels spectrum.</p>
 </dd></dl>
 
@@ -733,7 +733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">complete_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_transfer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L35-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">complete_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_transfer</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L35-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for ldos files ldos01, ldos02, …</p>
 <dl class="field-list simple">
@@ -747,7 +747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_transfer_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L152-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">charge_transfer_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L152-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_from_file" title="Link to this definition"></a></dt>
 <dd><p>Get charge transfer from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -766,13 +766,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.charge_transfer_to_str">
-<span class="sig-name descname"><span class="pre">charge_transfer_to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L227-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_transfer_to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L227-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.charge_transfer_to_str" title="Link to this definition"></a></dt>
 <dd><p>Get charge transfer as string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.LDos.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ldos'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L48-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ldos_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ldos'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L48-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.LDos.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates LDos object from raw Feff ldos files by
 by assuming they are numbered consecutively, i.e. ldos01.dat
 ldos02.dat…</p>
@@ -790,7 +790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xmu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L257-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xmu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L257-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for data in ‘xmu.dat’ file.
 The file ‘xmu.dat’ contains XANES, EXAFS or NRIXS data depending on the
@@ -823,43 +823,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L375-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L375-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict representations of Xmu object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.calc">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">calc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.calc" title="Link to this definition"></a></dt>
 <dd><p>Type of Feff calculation, XANES or EXAFS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.chi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.chi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">chi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.chi" title="Link to this definition"></a></dt>
 <dd><p>The normalized fine structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.e_fermi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.e_fermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.e_fermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi level in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.edge">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.edge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">edge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.edge" title="Link to this definition"></a></dt>
 <dd><p>Excitation edge.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.energies" title="Link to this definition"></a></dt>
 <dd><p>The absolute energies in eV.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xmu_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xmu.dat'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/outputs.py#L292-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xmu_dat_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xmu.dat'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">feff_inp_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'feff.inp'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/outputs.py#L292-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get Xmu from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -876,37 +876,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.material_formula">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">material_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.material_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">material_formula</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.material_formula" title="Link to this definition"></a></dt>
 <dd><p>Chemical formula of material from feff.inp file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu" title="Link to this definition"></a></dt>
 <dd><p>The total absorption cross-section.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.mu0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mu0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.mu0" title="Link to this definition"></a></dt>
 <dd><p>The embedded atomic background absorption.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.relative_energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">relative_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.relative_energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">relative_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.relative_energies" title="Link to this definition"></a></dt>
 <dd><p>Energy with respect to the Fermi level E - E_f.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.source">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.source" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">source</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.source" title="Link to this definition"></a></dt>
 <dd><p>Source identification from Header file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.outputs.Xmu.wavenumber">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">wavenumber</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.wavenumber" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">wavenumber</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.outputs.Xmu.wavenumber" title="Link to this definition"></a></dt>
 <dd><p>Get the wave number in units of AA^-1. k=sqrt(E - E_f) where E is
 the energy and E_f is the Fermi level computed from electron gas theory
 at the average interstitial charge density.</p>
@@ -924,7 +924,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 runs.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractFeffInputSet</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L47-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractFeffInputSet</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L47-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract base class representing a set of Feff input parameters.
 The idea is that using a FeffInputSet, a complete set of input files
@@ -932,13 +932,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 can be generated in an automated fashion for any structure.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.all_input">
-<span class="sig-name descname"><span class="pre">all_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.all_input" title="Link to this definition"></a></dt>
 <dd><p>Get all input files as a dict of {filename: feffio object}.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.atoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.atoms" title="Link to this definition"></a></dt>
 <dd><p>Get Atoms string from a structure that goes in feff.inp file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -949,25 +949,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.header">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L55-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.header" title="Link to this definition"></a></dt>
 <dd><p>Get header to be used in feff.inp file from a pymatgen structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.potential">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.potential" title="Link to this definition"></a></dt>
 <dd><p>Get POTENTIAL section used in feff.inp from a structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.tags">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.tags" title="Link to this definition"></a></dt>
 <dd><p>Get standard calculation parameters.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.AbstractFeffInputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L88-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L88-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.AbstractFeffInputSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write a FEFF input set to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -984,7 +984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FEFFDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'EXAFS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L117-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FEFFDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'EXAFS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_analyzer_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L117-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.AbstractFeffInputSet" title="pymatgen.io.feff.sets.AbstractFeffInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractFeffInputSet</span></code></a></p>
 <p>Standard implementation of FeffInputSet, which can be extended by specific
 implementations.</p>
@@ -1025,7 +1025,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.atoms" title="Link to this definition"></a></dt>
 <dd><p>absorber + the rest.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1036,14 +1036,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L284-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L284-L349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Read in a set of FEFF input files from a directory, which is
 useful when existing FEFF input needs some adjustment.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.header">
-<span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L217-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L217-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.header" title="Link to this definition"></a></dt>
 <dd><p>Creates header string from structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1062,7 +1062,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.potential">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential" title="pymatgen.io.feff.inputs.Potential"><span class="pre">Potential</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Potential" title="pymatgen.io.feff.inputs.Potential"><span class="pre">Potential</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.potential" title="Link to this definition"></a></dt>
 <dd><p>FEFF potential.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1073,7 +1073,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.FEFFDictSet.tags">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags" title="pymatgen.io.feff.inputs.Tags"><span class="pre">Tags</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.feff.inputs.Tags" title="pymatgen.io.feff.inputs.Tags"><span class="pre">Tags</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.FEFFDictSet.tags" title="Link to this definition"></a></dt>
 <dd><p>FEFF job parameters.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1086,7 +1086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEELSDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEELSDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L430-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEELSDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L430-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for ELNES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1115,7 +1115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPELNESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L501-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPELNESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L501-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
 <p>FeffDictSet for ELNES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1141,14 +1141,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPELNESSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'ELNES':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">'4</span> <span class="pre">0.04</span> <span class="pre">0.1',</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-20.0</span> <span class="pre">20.0</span> <span class="pre">0.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'6.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'ELNES':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">'4</span> <span class="pre">0.04</span> <span class="pre">0.1',</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-20.0</span> <span class="pre">20.0</span> <span class="pre">0.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'6.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPELNESSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXAFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L391-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXAFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L391-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for EXAFS spectroscopy.</p>
 <dl class="field-list simple">
@@ -1167,14 +1167,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXAFSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXAFS':</span> <span class="pre">20,</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXAFS':</span> <span class="pre">20,</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXAFSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXELFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L557-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPEXELFSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beam_direction</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">collection_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence_angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_eels_settings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L557-L610"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.MPEELSDictSet" title="pymatgen.io.feff.sets.MPEELSDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPEELSDictSet</span></code></a></p>
 <p>FeffDictSet for EXELFS spectroscopy.</p>
 <dl class="field-list simple">
@@ -1200,14 +1200,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPEXELFSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'EXELFS':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">20,</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'5.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'EXELFS':</span> <span class="pre">{'ANGLES':</span> <span class="pre">'1</span> <span class="pre">1',</span> <span class="pre">'BEAM_DIRECTION':</span> <span class="pre">'0</span> <span class="pre">1</span> <span class="pre">0',</span> <span class="pre">'BEAM_ENERGY':</span> <span class="pre">'100</span> <span class="pre">0</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'ENERGY':</span> <span class="pre">20,</span> <span class="pre">'MESH':</span> <span class="pre">'50</span> <span class="pre">1',</span> <span class="pre">'POSITION':</span> <span class="pre">'0.0</span> <span class="pre">0.0'},</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'RPATH':</span> <span class="pre">10,</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'5.0</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">0.2</span> <span class="pre">1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPEXELFSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPXANESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/feff/sets.py#L352-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPXANESSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">absorbing_atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'K'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_tag_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/feff/sets.py#L352-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.feff.sets.FEFFDictSet" title="pymatgen.io.feff.sets.FEFFDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">FEFFDictSet</span></code></a></p>
 <p>FeffDictSet for XANES spectroscopy.</p>
 <dl class="field-list simple">
@@ -1226,7 +1226,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.feff.sets.MPXANESSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-30.</span> <span class="pre">15.</span> <span class="pre">.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1',</span> <span class="pre">'XANES':</span> <span class="pre">'3.7</span> <span class="pre">.04</span> <span class="pre">.1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'CONTROL':</span> <span class="pre">'1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1</span> <span class="pre">1',</span> <span class="pre">'COREHOLE':</span> <span class="pre">'FSR',</span> <span class="pre">'EDGE':</span> <span class="pre">'K',</span> <span class="pre">'EXCHANGE':</span> <span class="pre">'0</span> <span class="pre">0.0</span> <span class="pre">0.0</span> <span class="pre">2',</span> <span class="pre">'FMS':</span> <span class="pre">'7.5</span> <span class="pre">0',</span> <span class="pre">'LDOS':</span> <span class="pre">'-30.</span> <span class="pre">15.</span> <span class="pre">.1',</span> <span class="pre">'PRINT':</span> <span class="pre">'1</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0</span> <span class="pre">0',</span> <span class="pre">'S02':</span> <span class="pre">0.0,</span> <span class="pre">'SCF':</span> <span class="pre">'4.5</span> <span class="pre">0</span> <span class="pre">30</span> <span class="pre">.2</span> <span class="pre">1',</span> <span class="pre">'XANES':</span> <span class="pre">'3.7</span> <span class="pre">.04</span> <span class="pre">.1'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/feff/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.feff.sets.MPXANESSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
diff --git a/docs/pymatgen.io.html b/docs/pymatgen.io.html
index 94c4ddfc639..036fabe9938 100644
--- a/docs/pymatgen.io.html
+++ b/docs/pymatgen.io.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io namespace &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io namespace &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +36,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -1275,6 +1275,20 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
+</ul>
+</li>
+<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
+</ul>
+</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
@@ -3192,7 +3206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>IO for ADF files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L523-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">task</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L523-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF input file writer.</p>
 <p>Initialization method.</p>
@@ -3203,7 +3217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L535-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inp_file</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L535-L561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write an ADF input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3217,14 +3231,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L35-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L35-L36"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for ADF.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L43-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfKey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L43-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The basic input unit for ADF. A key is a string of characters that does not
 contain a delimiter (blank, comma or equal sign). A key may have multiple
@@ -3246,7 +3260,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_option">
-<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L201-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L201-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_option" title="Link to this definition"></a></dt>
 <dd><p>Add a new option to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3262,7 +3276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.add_subkey">
-<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L174-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L174-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.add_subkey" title="Link to this definition"></a></dt>
 <dd><p>Add a new subkey to this key.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3275,18 +3289,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L256-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L256-L269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.block_keys">
-<span class="sig-name descname"><span class="pre">block_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('SCF',</span> <span class="pre">'GEOMETRY',</span> <span class="pre">'XC',</span> <span class="pre">'UNITS',</span> <span class="pre">'ATOMS',</span> <span class="pre">'CHARGE',</span> <span class="pre">'BASIS',</span> <span class="pre">'SYMMETRY',</span> <span class="pre">'RELATIVISTIC',</span> <span class="pre">'OCCUPATIONS',</span> <span class="pre">'SAVE',</span> <span class="pre">'A1FIT',</span> <span class="pre">'INTEGRATION',</span> <span class="pre">'UNRESTRICTED',</span> <span class="pre">'ZLMFIT',</span> <span class="pre">'TITLE',</span> <span class="pre">'EXACTDENSITY',</span> <span class="pre">'TOTALENERGY',</span> <span class="pre">'ANALYTICALFREQ')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">block_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('SCF',</span> <span class="pre">'GEOMETRY',</span> <span class="pre">'XC',</span> <span class="pre">'UNITS',</span> <span class="pre">'ATOMS',</span> <span class="pre">'CHARGE',</span> <span class="pre">'BASIS',</span> <span class="pre">'SYMMETRY',</span> <span class="pre">'RELATIVISTIC',</span> <span class="pre">'OCCUPATIONS',</span> <span class="pre">'SAVE',</span> <span class="pre">'A1FIT',</span> <span class="pre">'INTEGRATION',</span> <span class="pre">'UNRESTRICTED',</span> <span class="pre">'ZLMFIT',</span> <span class="pre">'TITLE',</span> <span class="pre">'EXACTDENSITY',</span> <span class="pre">'TOTALENERGY',</span> <span class="pre">'ANALYTICALFREQ')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.block_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L271-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L271-L286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfKey object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3303,7 +3317,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L288-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L288-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct an AdfKey object from the string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3323,7 +3337,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_option">
-<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L244-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L244-L254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_option" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>option</strong> (<em>str</em>) – The option.</p>
@@ -3339,7 +3353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.has_subkey">
-<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><span class="pre">AdfKey</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L158-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.has_subkey" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>subkey</strong> (<em>str</em><em> | </em><a class="reference internal" href="#pymatgen.io.adf.AdfKey" title="pymatgen.io.adf.AdfKey"><em>AdfKey</em></a>) – A key name or AdfKey object.</p>
@@ -3355,19 +3369,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.is_block_key">
-<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L113-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_block_key</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L113-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.is_block_key" title="Link to this definition"></a></dt>
 <dd><p>Return True if this key is a block key.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.key">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">key</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">key</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.key" title="Link to this definition"></a></dt>
 <dd><p>The name of this key. If this is a block key, the name will be converted to upper cases.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_option">
-<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L221-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_option</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L221-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_option" title="Link to this definition"></a></dt>
 <dd><p>Remove an option.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3381,7 +3395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.remove_subkey">
-<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L187-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_subkey</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subkey</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L187-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.remove_subkey" title="Link to this definition"></a></dt>
 <dd><p>Remove the given subkey, if existed, from this AdfKey.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3392,19 +3406,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfKey.sub_keys">
-<span class="sig-name descname"><span class="pre">sub_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('AtomDepQuality',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sub_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('AtomDepQuality',)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfKey.sub_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L564-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L564-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basic ADF output file parser.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_failed">
-<span class="sig-name descname"><span class="pre">is_failed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_failed</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_failed" title="Link to this definition"></a></dt>
 <dd><p>Whether the ADF job is failed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3415,7 +3429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.is_internal_crash">
-<span class="sig-name descname"><span class="pre">is_internal_crash</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_internal_crash</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.is_internal_crash" title="Link to this definition"></a></dt>
 <dd><p>Whether the job crashed.
 Please read ‘TAPE13’ of the ADF manual for more detail.</p>
 <dl class="field-list simple">
@@ -3427,7 +3441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.error">
-<span class="sig-name descname"><span class="pre">error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">error</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.error" title="Link to this definition"></a></dt>
 <dd><p>The error description.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3438,7 +3452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.run_type">
-<span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.run_type" title="Link to this definition"></a></dt>
 <dd><p>The RunType of this ADF job. Possible options are:
 ‘SinglePoint’, ‘GeometryOptimization’, ‘AnalyticalFreq’ and ‘NUmericalFreq’.</p>
 <dl class="field-list simple">
@@ -3450,7 +3464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_energy">
-<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The final molecule energy (a.u).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3461,7 +3475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.final_structure">
-<span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>The final structure of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3472,7 +3486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.energies" title="Link to this definition"></a></dt>
 <dd><p>The energy of each cycle.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3483,7 +3497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>The structure of each cycle If geometry optimization is performed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3494,7 +3508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.frequencies">
-<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.frequencies" title="Link to this definition"></a></dt>
 <dd><p>The frequencies of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3505,7 +3519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.normal_modes">
-<span class="sig-name descname"><span class="pre">normal_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normal_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.normal_modes" title="Link to this definition"></a></dt>
 <dd><p>The normal modes of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3516,7 +3530,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutput.freq_type">
-<span class="sig-name descname"><span class="pre">freq_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">freq_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutput.freq_type" title="Link to this definition"></a></dt>
 <dd><p>Either ‘Analytical’ or ‘Numerical’.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3535,14 +3549,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfOutputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L39-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfOutputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L39-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfOutputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>The default error class for errors raised by <code class="docutils literal notranslate"><span class="pre">AdfOutput</span></code>.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L364-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AdfTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'energy'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'ADF_RUN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geo_subkeys</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L364-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic task for ADF. All settings in this class are independent of molecules.</p>
 <p class="rubric">Notes</p>
@@ -3565,13 +3579,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L481-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L481-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON-serializable dict representation of self.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L496-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L496-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Construct a MSONable AdfTask object from the JSON dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3585,44 +3599,44 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_basis_set">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L416-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L416-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_basis_set" title="Link to this definition"></a></dt>
 <dd><p>Get Default basis set.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_geo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L426-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_geo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L426-L429"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_geo" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default geometry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_scf">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L421-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_scf</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L421-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_scf" title="Link to this definition"></a></dt>
 <dd><p>Get ADF using default SCF.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_units">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L436-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_units</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L436-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_units" title="Link to this definition"></a></dt>
 <dd><p>Get Default units.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.get_default_xc">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L431-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_default_xc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L431-L434"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.get_default_xc" title="Link to this definition"></a></dt>
 <dd><p>Get ADFKey using default XC.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.adf.AdfTask.operations">
-<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'numerical_frequencies':</span> <span class="pre">'Compute</span> <span class="pre">molecular</span> <span class="pre">frequencies</span> <span class="pre">using</span> <span class="pre">numerical</span> <span class="pre">method.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'numerical_frequencies':</span> <span class="pre">'Compute</span> <span class="pre">molecular</span> <span class="pre">frequencies</span> <span class="pre">using</span> <span class="pre">numerical</span> <span class="pre">method.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/adf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.AdfTask.operations" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.adf.is_numeric">
-<span class="sig-name descname"><span class="pre">is_numeric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/adf.py#L25-L32"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.is_numeric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_numeric</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/adf.py#L25-L32"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.adf.is_numeric" title="Link to this definition"></a></dt>
 <dd><p>True if input string is numeric and can be converted to an int or a float.</p>
 </dd></dl>
 
@@ -3633,12 +3647,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Atoms object and pymatgen Structure objects.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L82-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AseAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L82-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between ASE Atoms and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_atoms">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L85-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">msonable</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.ase.MSONAtoms" title="pymatgen.io.ase.MSONAtoms"><span class="pre">MSONAtoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L85-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get ASE Atoms object from pymatgen structure or molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3659,7 +3673,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_molecule">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L353-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Molecule]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Molecule'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L353-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen molecule from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3680,7 +3694,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.AseAtomsAdaptor.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L224-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms:</span> <span class="pre">~ase.atoms.Atoms</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls:</span> <span class="pre">type[~pymatgen.core.structure.Structure]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.core.structure.Structure'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">**cls_kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L224-L351"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.AseAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from ASE Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3703,18 +3717,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L51-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MSONAtoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numbers</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">momenta</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaled_positions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">celldisp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraint</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L51-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Atoms</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A custom subclass of ASE Atoms that is MSONable, including <cite>.as_dict()</cite> and <cite>.from_dict()</cite> methods.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L54-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L54-L66"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.as_dict" title="Link to this definition"></a></dt>
 <dd><p>A JSON serializable dict representation of an object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.ase.MSONAtoms.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/ase.py#L68-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/ase.py#L68-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.ase.MSONAtoms.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>d</strong> – Dict representation.</p>
@@ -3733,7 +3747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/writing mcsqs files following the rndstr.in format.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/atat.py#L17-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/atat.py#L17-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Handle input/output for the crystal definition format
 used by mcsqs and other ATAT codes.</p>
@@ -3744,7 +3758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.structure_from_str">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/atat.py#L57-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.structure_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/atat.py#L57-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.structure_from_str" title="Link to this definition"></a></dt>
 <dd><p>Parses a rndstr.in, lat.in or bestsqs.out file into pymatgen’s
 Structure format.</p>
 <dl class="field-list simple">
@@ -3759,7 +3773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.atat.Mcsqs.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/atat.py#L30-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/atat.py#L30-L55"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.atat.Mcsqs.to_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>a structure in mcsqs rndstr.in format.</p>
@@ -3780,7 +3794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 installed. Please consult the openbabel docs <a class="reference external" href="https://openbabel.org">https://openbabel.org</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s
 Molecule.</p>
@@ -3792,13 +3806,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.add_hydrogen">
-<span class="sig-name descname"><span class="pre">add_hydrogen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L140-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_hydrogen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L140-L142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.add_hydrogen" title="Link to this definition"></a></dt>
 <dd><p>Add hydrogens (make all hydrogen explicit).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.confab_conformers">
-<span class="sig-name descname"><span class="pre">confab_conformers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freeze_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rmsd_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conf_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L231-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">confab_conformers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">freeze_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rmsd_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conf_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L231-L294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.confab_conformers" title="Link to this definition"></a></dt>
 <dd><p>Conformer generation based on Confab to generate all diverse low-energy
 conformers for molecules. This is different from rotor_conformer or
 gen3d_conformer as it aims to not simply to find a low energy
@@ -3829,7 +3843,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L312-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_all_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L312-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_file" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to read a molecule from a file in all supported formats.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3849,7 +3863,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L335-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L335-L346"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_molecule_graph" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a pymatgen MoleculeGraph object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3863,7 +3877,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to read a molecule from a string in all supported
 formats.</p>
 <dl class="field-list simple">
@@ -3881,7 +3895,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer">
-<span class="sig-name descname"><span class="pre">gen3d_conformer</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L208-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gen3d_conformer</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L208-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.gen3d_conformer" title="Link to this definition"></a></dt>
 <dd><p>A combined method to first generate 3D structures from 0D or 2D
 structures and then find the minimum energy conformer:</p>
 <ol class="arabic simple">
@@ -3903,7 +3917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.localopt">
-<span class="sig-name descname"><span class="pre">localopt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.localopt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">localopt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L104-L115"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.localopt" title="Link to this definition"></a></dt>
 <dd><p>A wrapper to pybel’s localopt method to optimize a Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3918,7 +3932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.make3d">
-<span class="sig-name descname"><span class="pre">make3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L117-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.make3d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make3d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L117-L138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.make3d" title="Link to this definition"></a></dt>
 <dd><p>A wrapper to pybel’s make3D method generate a 3D structure from a
 2D or 0D structure.
 The 3D structure is made very quickly using a combination of rules
@@ -3942,25 +3956,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.openbabel_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">openbabel_mol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">openbabel_mol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.openbabel_mol" title="Link to this definition"></a></dt>
 <dd><p>OpenBabel’s OBMol.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pybel_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pybel_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pybel_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pybel_mol" title="Link to this definition"></a></dt>
 <dd><p>Pybel’s Molecule object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pymatgen_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pymatgen_mol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/babel.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.pymatgen_mol" title="Link to this definition"></a></dt>
 <dd><p>Pymatgen Molecule object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.remove_bond">
-<span class="sig-name descname"><span class="pre">remove_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idx2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idx2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L144-L156"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.remove_bond" title="Link to this definition"></a></dt>
 <dd><p>Remove a bond from an openbabel molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3974,7 +3988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.rotor_conformer">
-<span class="sig-name descname"><span class="pre">rotor_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">rotor_args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WeightedRotorSearch'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotor_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">rotor_args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WeightedRotorSearch'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">forcefield</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mmff94'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L158-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.rotor_conformer" title="Link to this definition"></a></dt>
 <dd><p>Conformer search based on several Rotor Search algorithms of openbabel.
 If the input molecule is not 3D, make3d will be called (generate 3D
 structure, add hydrogen, a quick localopt). All hydrogen atoms need
@@ -4001,7 +4015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/babel.py#L301-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L301-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.write_file" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to output all supported formats.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4021,16 +4035,16 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for Cif input and output from Structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L43-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L43-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Object for storing cif data. All data is stored in a single dictionary.
+<p>Object for storing CIF data. All data is stored in a single dictionary.
 Data inside loops are stored in lists in the data dictionary, and
 information on which keys are grouped together are stored in the loops
 attribute.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>data</strong> – dict of data to go into the cif. Values should be convertible to string,
+<li><p><strong>data</strong> – dict of data to go into the CIF. Values should be convertible to string,
 or lists of these if the key is in a loop</p></li>
 <li><p><strong>loops</strong> – list of lists of keys, grouped by which loop they should appear in</p></li>
 <li><p><strong>header</strong> – name of the block (appears after the <a href="#id9"><span class="problematic" id="id10">data_</span></a> on the first line).</p></li>
@@ -4039,7 +4053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L185-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L185-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read CifBlock from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4053,28 +4067,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock.max_len">
-<span class="sig-name descname"><span class="pre">max_len</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.max_len" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_len</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">70</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock.max_len" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orig_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L240-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orig_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L240-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read and parse CifBlocks from a .cif file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>data</strong> (<em>dict</em>) – Of CifBlock objects.</p></li>
-<li><p><strong>orig_string</strong> (<em>str</em>) – The original cif.</p></li>
+<li><p><strong>orig_string</strong> (<em>str</em>) – The original CIF.</p></li>
 <li><p><strong>comment</strong> (<em>str</em>) – Comment.</p></li>
 </ul>
 </dd>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L290-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L290-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read CifFile from a filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4088,7 +4102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L263-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L263-L288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read CifFile from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4104,7 +4118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifParser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L305-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifParser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">StringIO</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comp_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L305-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>CIF file parser. Attempt to fix CIFs that are out-of-spec, but will issue warnings
 if corrections applied. These are also stored in the CifParser’s warnings attribute.
@@ -4132,13 +4146,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1382-L1389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1382-L1389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.check">
-<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1396-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.check" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1396-L1473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.check" title="Link to this definition"></a></dt>
 <dd><p>Check whether a Structure created from CIF passes sanity checks.</p>
 <dl class="simple">
 <dt>Checks:</dt><dd><ul class="simple">
@@ -4178,7 +4192,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L400-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L400-L410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create a CifParser from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4192,7 +4206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_bibtex_string">
-<span class="sig-name descname"><span class="pre">get_bibtex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1312-L1380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_bibtex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bibtex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1312-L1380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_bibtex_string" title="Link to this definition"></a></dt>
 <dd><p>Get BibTeX reference from CIF file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4206,7 +4220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L647-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L647-L680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Generate the lattice from the provided lattice parameters.
 In the absence of all six lattice parameters, the crystal system
 and necessary parameters are parsed.</p>
@@ -4214,7 +4228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_lattice_no_exception">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice_no_exception</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L682-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice_no_exception</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('a',</span> <span class="pre">'b',</span> <span class="pre">'c')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_strings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('alpha',</span> <span class="pre">'beta',</span> <span class="pre">'gamma')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L682-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_lattice_no_exception" title="Link to this definition"></a></dt>
 <dd><p>Convert a CifBlock to a pymatgen Lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4233,7 +4247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_magsymops">
-<span class="sig-name descname"><span class="pre">get_magsymops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L812-L872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_magsymops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magsymops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L812-L872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_magsymops" title="Link to this definition"></a></dt>
 <dd><p>Equivalent to get_symops except for magnetic symmetry groups.
 Separate function since additional operation for time reversal symmetry
 (which changes magnetic moments on sites) needs to be returned.</p>
@@ -4241,12 +4255,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_structures">
-<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_symops">
-<span class="sig-name descname"><span class="pre">get_symops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L706-L810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_symops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.cif.CifBlock" title="pymatgen.io.cif.CifBlock"><span class="pre">CifBlock</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L706-L810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_symops" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry operations, in order to generate symmetry
 equivalent positions. If no symops are present, the space
 group symbol is parsed, and symops are generated.</p>
@@ -4254,13 +4268,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.has_errors">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.has_errors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.has_errors" title="Link to this definition"></a></dt>
 <dd><p>Whether there are errors/warnings detected in CIF parsing.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.parse_structures">
-<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_occu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'warn'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1226-L1291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.parse_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_occu</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_error</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'warn'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1226-L1291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.parse_structures" title="Link to this definition"></a></dt>
 <dd><p>Return list of structures in CIF file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4297,7 +4311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1494-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_magmoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1494-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A wrapper around CifFile to write CIF files from pymatgen Structure.</p>
 <dl class="field-list simple">
@@ -4305,7 +4319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>struct</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to write.</p></li>
 <li><p><strong>symprec</strong> (<em>float</em>) – If not none, finds the symmetry of the structure
-and writes the cif with symmetry information. Passes symprec
+and writes the CIF with symmetry information. Passes symprec
 to the SpacegroupAnalyzer. See also refine_struct.</p></li>
 <li><p><strong>write_magmoms</strong> (<em>bool</em>) – If True, will write magCIF file. Incompatible
 with symprec</p></li>
@@ -4323,13 +4337,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.cif_file">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cif_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifFile" title="pymatgen.io.cif.CifFile"><span class="pre">CifFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.cif_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cif_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.cif.CifFile" title="pymatgen.io.cif.CifFile"><span class="pre">CifFile</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/cif.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.cif_file" title="Link to this definition"></a></dt>
 <dd><p>CifFile associated with the CifWriter.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifWriter.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'w'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'a'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'at'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'w'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1715-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'w'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'a'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'wt'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'at'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'w'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1715-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifWriter.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the CIF file.</p>
 </dd></dl>
 
@@ -4337,7 +4351,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.cif.str2float">
-<span class="sig-name descname"><span class="pre">str2float</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cif.py#L1476-L1491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.str2float" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str2float</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L1476-L1491"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.str2float" title="Link to this definition"></a></dt>
 <dd><p>Remove uncertainty brackets from strings and return the float.</p>
 </dd></dl>
 
@@ -4347,13 +4361,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for defining common data used and produced by atomistic simulation packages.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L26-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L26-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Simple volumetric object. Used to read LOCPOT/CHGCAR files produced by
 vasp as well as cube files produced by other codes.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure associated with the Volumetric Data object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4364,7 +4378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>True if run is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4375,7 +4389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.dim">
-<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.dim" title="Link to this definition"></a></dt>
 <dd><p>Tuple of dimensions of volumetric grid in each direction (nx, ny, nz).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4386,7 +4400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.data" title="Link to this definition"></a></dt>
 <dd><p>Actual data as a dict of {string: np.array}. The string are “total”
 and “diff”, in accordance to the output format of Vasp LOCPOT and
 CHGCAR files where the total spin density is written first, followed
@@ -4400,7 +4414,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.ngridpts">
-<span class="sig-name descname"><span class="pre">ngridpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.ngridpts" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ngridpts</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.ngridpts" title="Link to this definition"></a></dt>
 <dd><p>Total number of grid points in volumetric data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4427,13 +4441,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L115-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L115-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of VolumetricData object</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_cube">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L356-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_cube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L356-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_cube" title="Link to this definition"></a></dt>
 <dd><p>Initialize the cube object and store the data as data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4444,7 +4458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.from_hdf5">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L303-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_hdf5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L303-L322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.from_hdf5" title="Link to this definition"></a></dt>
 <dd><p>Reads VolumetricData from HDF5 file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4458,7 +4472,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_average_along_axis">
-<span class="sig-name descname"><span class="pre">get_average_along_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_average_along_axis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_along_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L247-L266"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_average_along_axis" title="Link to this definition"></a></dt>
 <dd><p>Get the averaged total of the volumetric data a certain axis direction.
 For example, useful for visualizing Hartree Potentials from a LOCPOT
 file.</p>
@@ -4474,7 +4488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_axis_grid">
-<span class="sig-name descname"><span class="pre">get_axis_grid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L98-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_axis_grid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_axis_grid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L98-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_axis_grid" title="Link to this definition"></a></dt>
 <dd><p>Get the grid for a particular axis.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4485,7 +4499,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.get_integrated_diff">
-<span class="sig-name descname"><span class="pre">get_integrated_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L196-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_integrated_diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_integrated_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbins</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L196-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.get_integrated_diff" title="Link to this definition"></a></dt>
 <dd><p>Get integrated difference of atom index ind up to radius. This can be
 an extremely computationally intensive process, depending on how many
 grid points are in the VolumetricData.</p>
@@ -4510,7 +4524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_add">
-<span class="sig-name descname"><span class="pre">linear_add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L124-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linear_add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L124-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_add" title="Link to this definition"></a></dt>
 <dd><p>Method to do a linear sum of volumetric objects. Used by + and -
 operators as well. Returns a VolumetricData object containing the
 linear sum.</p>
@@ -4529,7 +4543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.linear_slice">
-<span class="sig-name descname"><span class="pre">linear_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L174-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_slice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">linear_slice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L174-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.linear_slice" title="Link to this definition"></a></dt>
 <dd><p>Get a linear slice of the volumetric data with n data points from
 point p1 to point p2, in the form of a list.</p>
 <dl class="field-list simple">
@@ -4549,13 +4563,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.scale">
-<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L152-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.scale" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L152-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.scale" title="Link to this definition"></a></dt>
 <dd><p>Scale the data in place by a factor.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.spin_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.spin_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/common.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.spin_data" title="Link to this definition"></a></dt>
 <dd><p>data}.
 Essentially, this provides the actual Spin.up and Spin.down data
 instead of the total and diff. Note that by definition, a
@@ -4569,7 +4583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_cube">
-<span class="sig-name descname"><span class="pre">to_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L324-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_cube" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L324-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_cube" title="Link to this definition"></a></dt>
 <dd><p>Write the total volumetric data to a cube file format, which consists of two comment lines,
 a header section defining the structure IN BOHR, and the data.</p>
 <dl class="field-list simple">
@@ -4584,7 +4598,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.to_hdf5">
-<span class="sig-name descname"><span class="pre">to_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L268-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_hdf5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_hdf5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L268-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.to_hdf5" title="Link to this definition"></a></dt>
 <dd><p>Write the VolumetricData to a HDF5 format, which is a highly optimized
 format for reading storing large data. The mapping of the VolumetricData
 to this file format is as follows:</p>
@@ -4608,7 +4622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.common.VolumetricData.value_at">
-<span class="sig-name descname"><span class="pre">value_at</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">z</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/common.py#L157-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.value_at" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">value_at</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">z</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/common.py#L157-L172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.common.VolumetricData.value_at" title="Link to this definition"></a></dt>
 <dd><p>Get a data value from self.data at a given point (x, y, z) in terms
 of fractional lattice parameters. Will be interpolated using a
 RegularGridInterpolator on self.data if (x, y, z) is not in the original
@@ -4658,7 +4672,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L49-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L51-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Abstract base class to represent a single input file. Note that use of this class
 is optional; it is possible create an InputSet that does not rely on underlying
@@ -4669,7 +4683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 to __init__ as attributes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L90-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L94-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates an InputFile object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4683,7 +4697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L76-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L80-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an InputFile object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4697,13 +4711,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.get_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L62-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L67-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L66-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L71-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4716,14 +4730,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L248-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L247-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>InputGenerator classes serve as generators for Input objects. They contain
 settings or sets of instructions for how to create Input from a set of
 coordinates or a previous calculation directory.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator.get_input_set">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L255-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L254-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an InputSet object. Typically the first argument to this method
 will be a Structure or other form of atomic coordinates.</p>
 </dd></dl>
@@ -4732,7 +4746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L109-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L109-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
 <p>Abstract base class for all InputSet classes. InputSet are dict-like
 containers for all calculation input data.</p>
@@ -4759,7 +4773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L228-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L227-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4770,7 +4784,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L238-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
 <dd><p>A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.</p>
 <p>Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
@@ -4778,8 +4792,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L181-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
-<dd><p>Write Inputs to one or more files.</p>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L180-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
+<dd><p>Write inputs to one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -4798,9 +4812,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.core.ParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/core.py#L263-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L262-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">SyntaxError</span></code></p>
-<p>This exception indicates a problem was encountered during parsing due to unexpected formatting.</p>
+<p>Indicate a problem was encountered during parsing due to unexpected formatting.</p>
 </dd></dl>
 
 </section>
@@ -4809,7 +4823,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides input and output from the CSSR file format.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cssr.py#L26-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cssr.py#L26-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Basic object for working with Cssr file. Right now, only conversion from
 a Structure to a Cssr file is supported.</p>
@@ -4820,7 +4834,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cssr.py#L87-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cssr.py#L87-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a CSSR file to a Cssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4834,7 +4848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cssr.py#L63-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cssr.py#L63-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a string representation to a Cssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4848,7 +4862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cssr.Cssr.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/cssr.py#L54-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cssr.py#L54-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cssr.Cssr.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write out a CSSR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4870,7 +4884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BSEOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSEOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L811-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BSEOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSEOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L811-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BSEOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A bse output file parser. The start…</p>
 <p>All energies are in eV.</p>
@@ -4883,7 +4897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisSetReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L197-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BasisSetReader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L197-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A basis set reader.
 Basis set are stored in data as a dict:
@@ -4896,12 +4910,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set">
-<span class="sig-name descname"><span class="pre">infos_on_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L282-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infos_on_basis_set</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L282-L292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.infos_on_basis_set" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.BasisSetReader.set_n_nlmo">
-<span class="sig-name descname"><span class="pre">set_n_nlmo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L267-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_n_nlmo</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L267-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.BasisSetReader.set_n_nlmo" title="Link to this definition"></a></dt>
 <dd><p>the number of nlm orbitals for the basis set</p>
 </dd></dl>
 
@@ -4909,7 +4923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correlation_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_dft_option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohsex_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bse_tddft_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L295-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">correlation_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exc_dft_option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohsex_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gw_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bse_tddft_options</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L295-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Input File for Fiesta called “cell.in” by default (mandatory in Fiesta for now).</p>
 <dl class="field-list simple">
@@ -4926,13 +4940,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L539-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run">
-<span class="sig-name descname"><span class="pre">dump_bse_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BSE_dump</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L386-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump_bse_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">BSE_dump</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L386-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_bse_data_in_gw_run" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>BSE_dump</strong> – bool</p>
@@ -4945,7 +4959,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run">
-<span class="sig-name descname"><span class="pre">dump_tddft_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tddft_dump</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L399-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump_tddft_data_in_gw_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tddft_dump</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L399-L407"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.dump_tddft_data_in_gw_run" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>TDDFT_dump</strong> – bool</p>
@@ -4958,7 +4972,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation</p>
@@ -4971,7 +4985,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L703-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L703-L716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an Fiesta input from a file. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -4986,7 +5000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L568-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L568-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an FiestaInput from a string. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -5001,25 +5015,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.infos_on_system">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">infos_on_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">infos_on_system</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.infos_on_system" title="Link to this definition"></a></dt>
 <dd><p>Infos on initial parameters as in the log file of Fiesta.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">make_full_bse_densities_folder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L366-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">make_full_bse_densities_folder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L366-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.make_full_bse_densities_folder" title="Link to this definition"></a></dt>
 <dd><p>Mkdir “FULL_BSE_Densities” folder (needed for bse run) in the desired folder.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/fiesta.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this FiestaInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set">
-<span class="sig-name descname"><span class="pre">set_auxiliary_basis_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_basis_set_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'aug_cc_pvtz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L338-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_auxiliary_basis_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auxiliary_basis_set_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'aug_cc_pvtz'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L338-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_auxiliary_basis_set" title="Link to this definition"></a></dt>
 <dd><p>copy in the desired folder the needed auxiliary basis set “X2.ion” where X is a specie.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5034,7 +5048,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_bse_options">
-<span class="sig-name descname"><span class="pre">set_bse_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_excitations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nit_bse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L375-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_bse_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_excitations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nit_bse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L375-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_bse_options" title="Link to this definition"></a></dt>
 <dd><p>Set parameters in cell.in for a BSE computation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5050,7 +5064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.set_gw_options">
-<span class="sig-name descname"><span class="pre">set_gw_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nv_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nc_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_iteration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dE_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L354-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_gw_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nv_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nc_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_iteration</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dE_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L354-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.set_gw_options" title="Link to this definition"></a></dt>
 <dd><p>Set parameters in cell.in for a GW computation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5066,7 +5080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L530-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L530-L537"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write FiestaInput to a file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5079,7 +5093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L719-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L719-L808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Fiesta output file parser.</p>
 <p>All energies are in eV.</p>
@@ -5092,7 +5106,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L100-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FiestaRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L100-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <dl class="simple">
 <dt>To run FIESTA inside python:</dt><dd><p>if grid is [x,x] then bse runs
@@ -5111,19 +5125,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L175-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L175-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.bse_run">
-<span class="sig-name descname"><span class="pre">bse_run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L153-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.bse_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bse_run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L153-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.bse_run" title="Link to this definition"></a></dt>
 <dd><p>Perform BSE run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L185-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L185-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation</p>
@@ -5136,7 +5150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.FiestaRun.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L119-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L119-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.FiestaRun.run" title="Link to this definition"></a></dt>
 <dd><p>Perform FIESTA (gw) run.</p>
 </dd></dl>
 
@@ -5144,7 +5158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nwchem2Fiesta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nwchem'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'log_n2f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L37-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Nwchem2Fiesta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">folder</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'nwchem'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">log_file</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'log_n2f'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L37-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>To run NWCHEM2FIESTA inside python:</p>
 <p>If nwchem.nw is the input, nwchem.out the output, and structure.movecs the
@@ -5161,13 +5175,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L79-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L88-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L88-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -5180,7 +5194,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.fiesta.Nwchem2Fiesta.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/fiesta.py#L61-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/fiesta.py#L61-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.fiesta.Nwchem2Fiesta.run" title="Link to this definition"></a></dt>
 <dd><p>Perform actual NWCHEM2FIESTA run.</p>
 </dd></dl>
 
@@ -5192,7 +5206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements input and output processing from Gaussian.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HF'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31G(d)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'#P'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gen_basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L83-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HF'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31G(d)'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'#P'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gen_basis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L83-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Gaussian input file.</p>
 <dl class="field-list simple">
@@ -5232,13 +5246,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L446-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L446-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L463-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L463-L482"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> – dict</p>
@@ -5251,7 +5265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L356-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L356-L368"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates GaussianInput from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5265,7 +5279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L279-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L279-L354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates GaussianInput from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5279,25 +5293,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_cart_coords">
-<span class="sig-name descname"><span class="pre">get_cart_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L374-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cart_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L374-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_cart_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the Cartesian coordinates of the molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L370-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L370-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this GaussianInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L384-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L384-L436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.to_str" title="Link to this definition"></a></dt>
 <dd><p>Return GaussianInput string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5309,7 +5323,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L438-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L438-L444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the input string into a file.</p>
 <p>Option: see __str__ method</p>
 </dd></dl>
@@ -5318,13 +5332,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L485-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GaussianOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L485-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for Gaussian output files.</p>
 <p>Note: Still in early beta.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures" title="Link to this definition"></a></dt>
 <dd><p>All structures from the calculation in the standard orientation. If the
 symmetry is not considered, the standard orientation is not printed out
 and the input orientation is used instead. Check the <cite>standard_orientation</cite>
@@ -5338,7 +5352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.structures_input_orientation">
-<span class="sig-name descname"><span class="pre">structures_input_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures_input_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.structures_input_orientation" title="Link to this definition"></a></dt>
 <dd><p>All structures from the calculation in the input
 orientation or the Z-matrix orientation (if an opt=z-matrix was requested).</p>
 <dl class="field-list simple">
@@ -5350,7 +5364,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.opt_structures">
-<span class="sig-name descname"><span class="pre">opt_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">opt_structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.opt_structures" title="Link to this definition"></a></dt>
 <dd><p>All optimized structures from the calculation in the standard
 orientation, if the attribute ‘standard_orientation’ is True, otherwise in the input
 or the Z-matrix orientation.</p>
@@ -5363,7 +5377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.energies" title="Link to this definition"></a></dt>
 <dd><p>All energies from the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5374,7 +5388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>List of eigenvalues for the last geometry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5385,7 +5399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.MO_coefficients">
-<span class="sig-name descname"><span class="pre">MO_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">MO_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.MO_coefficients" title="Link to this definition"></a></dt>
 <dd><p>Matrix of MO coefficients for the last geometry.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5396,7 +5410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.cart_forces">
-<span class="sig-name descname"><span class="pre">cart_forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cart_forces</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.cart_forces" title="Link to this definition"></a></dt>
 <dd><p>All Cartesian forces from the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5407,7 +5421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.frequencies">
-<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">frequencies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.frequencies" title="Link to this definition"></a></dt>
 <dd><p>A list for each freq calculation and for each mode of a dict with
 {</p>
 <blockquote>
@@ -5431,7 +5445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.hessian">
-<span class="sig-name descname"><span class="pre">hessian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.hessian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hessian</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.hessian" title="Link to this definition"></a></dt>
 <dd><p>Matrix of second derivatives of the energy with respect to cartesian
 coordinates in the input orientation frame. Need #P in the route section in order to
 be in the output.</p>
@@ -5444,7 +5458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.properly_terminated">
-<span class="sig-name descname"><span class="pre">properly_terminated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">properly_terminated</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.properly_terminated" title="Link to this definition"></a></dt>
 <dd><p>True if run has properly terminated.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5455,7 +5469,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_pcm">
-<span class="sig-name descname"><span class="pre">is_pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_pcm" title="Link to this definition"></a></dt>
 <dd><p>True if run is a PCM run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5466,7 +5480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.is_spin">
-<span class="sig-name descname"><span class="pre">is_spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.is_spin" title="Link to this definition"></a></dt>
 <dd><p>True if it is an unrestricted run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5477,7 +5491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.stationary_type">
-<span class="sig-name descname"><span class="pre">stationary_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stationary_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.stationary_type" title="Link to this definition"></a></dt>
 <dd><p>If it is a relaxation run, indicates whether it is a minimum
 (Minimum) or a saddle point (“Saddle”).</p>
 <dl class="field-list simple">
@@ -5489,7 +5503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.corrections">
-<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">corrections</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.corrections" title="Link to this definition"></a></dt>
 <dd><p>Thermochemical corrections if this run is a Freq run as a dict. Keys
 are “Zero-point”, “Thermal”, “Enthalpy” and “Gibbs Free Energy”.</p>
 <dl class="field-list simple">
@@ -5501,7 +5515,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.functional">
-<span class="sig-name descname"><span class="pre">functional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.functional" title="Link to this definition"></a></dt>
 <dd><p>Functional used in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5512,7 +5526,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.basis_set">
-<span class="sig-name descname"><span class="pre">basis_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.basis_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_set</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.basis_set" title="Link to this definition"></a></dt>
 <dd><p>Basis set used in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5523,7 +5537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.route">
-<span class="sig-name descname"><span class="pre">route</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.route" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">route</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.route" title="Link to this definition"></a></dt>
 <dd><p>Additional route parameters as a dict. For example,
 {‘SP’:””, “SCF”:”Tight”}.</p>
 <dl class="field-list simple">
@@ -5535,7 +5549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.dieze_tag">
-<span class="sig-name descname"><span class="pre">dieze_tag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dieze_tag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.dieze_tag" title="Link to this definition"></a></dt>
 <dd><p># preceding the route line, e.g. “#P”.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5546,7 +5560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.link0">
-<span class="sig-name descname"><span class="pre">link0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.link0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">link0</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.link0" title="Link to this definition"></a></dt>
 <dd><p>Link0 parameters as a dict. e.g. {“%mem”: “1000MW”}.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5557,7 +5571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.charge">
-<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5568,7 +5582,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.spin_multiplicity">
-<span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_multiplicity</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.spin_multiplicity" title="Link to this definition"></a></dt>
 <dd><p>Spin multiplicity for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5579,7 +5593,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.num_basis_func">
-<span class="sig-name descname"><span class="pre">num_basis_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_basis_func</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.num_basis_func" title="Link to this definition"></a></dt>
 <dd><p>Number of basis functions in the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5590,7 +5604,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.electrons">
-<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.electrons" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrons</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.electrons" title="Link to this definition"></a></dt>
 <dd><p>Number of alpha and beta electrons as (N alpha, N beta).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5601,7 +5615,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.pcm">
-<span class="sig-name descname"><span class="pre">pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.pcm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pcm</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.pcm" title="Link to this definition"></a></dt>
 <dd><p>PCM parameters and output if available.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5612,7 +5626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.errors">
-<span class="sig-name descname"><span class="pre">errors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.errors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">errors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.errors" title="Link to this definition"></a></dt>
 <dd><p>Error if not properly terminated (list to be completed in error_defs).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5623,7 +5637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.Mulliken_charges">
-<span class="sig-name descname"><span class="pre">Mulliken_charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Mulliken_charges</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.Mulliken_charges" title="Link to this definition"></a></dt>
 <dd><p>Mulliken atomic charges.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5634,7 +5648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.eigenvectors">
-<span class="sig-name descname"><span class="pre">eigenvectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvectors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.eigenvectors" title="Link to this definition"></a></dt>
 <dd><p>Matrix of shape (num_basis_func, num_basis_func). Each column is an
 eigenvectors and contains AO coefficients of an MO.
 eigenvectors[Spin] = mat(num_basis_func, num_basis_func).</p>
@@ -5647,7 +5661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.molecular_orbital">
-<span class="sig-name descname"><span class="pre">molecular_orbital</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">molecular_orbital</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.molecular_orbital" title="Link to this definition"></a></dt>
 <dd><p>MO development coefficients on AO in a more convenient array dict
 for each atom and basis set label.
 mo[Spin][OM j][atom i] = {AO_k: coeff, AO_k: coeff … }.</p>
@@ -5660,7 +5674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.atom_basis_labels">
-<span class="sig-name descname"><span class="pre">atom_basis_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atom_basis_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.atom_basis_labels" title="Link to this definition"></a></dt>
 <dd><p>Labels of AO for each atoms. These labels are those used in the
 output of molecular orbital coefficients (POP=Full) and in the molecular_orbital array
 dict. atom_basis_labels[iatom] = [AO_k, AO_k, …].</p>
@@ -5673,7 +5687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.resumes">
-<span class="sig-name descname"><span class="pre">resumes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.resumes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">resumes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.resumes" title="Link to this definition"></a></dt>
 <dd><p>List of gaussian data resume given at the end of the output file before
 the quotation. The resumes are given as string.</p>
 <dl class="field-list simple">
@@ -5685,7 +5699,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.title">
-<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.title" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">title</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.title" title="Link to this definition"></a></dt>
 <dd><p>Title of the gaussian run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5696,7 +5710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.standard_orientation">
-<span class="sig-name descname"><span class="pre">standard_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standard_orientation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.standard_orientation" title="Link to this definition"></a></dt>
 <dd><p>If True, the geometries stored in the structures are in the
 standard orientation. Else, the geometries are in the input orientation.</p>
 <dl class="field-list simple">
@@ -5708,7 +5722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.bond_orders">
-<span class="sig-name descname"><span class="pre">bond_orders</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bond_orders</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.bond_orders" title="Link to this definition"></a></dt>
 <dd><p>Dict of bond order values read in the output file such as:
 {(0, 1): 0.8709, (1, 6): 1.234, …}.
 The keys are the atom indexes and the values are the Wiberg bond indexes that are
@@ -5722,26 +5736,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.to_input">
-<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1273-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.to_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1273-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.to_input" title="Link to this definition"></a></dt>
 <dd><p>Return a GaussianInput object using the last geometry and the same
 calculation parameters.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_scan">
-<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1090-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_scan" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1090-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_scan" title="Link to this definition"></a></dt>
 <dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_scan_plot">
-<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_scan_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the potential energy surface</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_scan_plot">
-<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1174-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1174-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_scan_plot" title="Link to this definition"></a></dt>
 <dd><p>Save a matplotlib plot of the potential energy surface to a file</p>
 </dd></dl>
 
@@ -5752,25 +5766,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1042-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1042-L1088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>Final energy in Gaussian output.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.final_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/gaussian.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.final_structure" title="Link to this definition"></a></dt>
 <dd><p>Final structure in Gaussian output.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1148-L1172"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the potential energy surface.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5781,7 +5795,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.get_spectre_plot">
-<span class="sig-name descname"><span class="pre">get_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1209-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1209-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.get_spectre_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot of the UV-visible xas. Transitions are plotted
 as vertical lines and as a sum of normal functions with sigma with. The
 broadening is applied in energy and the xas is plotted as a function
@@ -5810,7 +5824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.read_excitation_energies">
-<span class="sig-name descname"><span class="pre">read_excitation_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1185-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_excitation_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1185-L1207"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.read_excitation_energies" title="Link to this definition"></a></dt>
 <dd><p>Read a excitation energies after a TD-DFT calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5828,7 +5842,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1090-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1090-L1146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Read a potential energy surface from a gaussian scan calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -5846,7 +5860,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'scan.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1174-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_scan_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'scan.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1174-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot of the potential energy surface to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5861,7 +5875,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.GaussianOutput.save_spectre_plot">
-<span class="sig-name descname"><span class="pre">save_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'spectre.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1261-L1271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_spectre_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'spectre.pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">step</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1261-L1271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.GaussianOutput.save_spectre_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot of the spectre to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5877,7 +5891,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L1273-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">route_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link0_parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dieze_tag</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L1273-L1333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Create a new input object using by default the last geometry read in
 the output file and with the same calculation parameters. Arguments
 are the same as GaussianInput class.</p>
@@ -5895,7 +5909,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.gaussian.read_route_line">
-<span class="sig-name descname"><span class="pre">read_route_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">route</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/gaussian.py#L37-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.read_route_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_route_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">route</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/gaussian.py#L37-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.gaussian.read_route_line" title="Link to this definition"></a></dt>
 <dd><p>read route line in gaussian input/output and return functional basis_set
 and a dictionary of other route parameters.</p>
 <dl class="field-list simple">
@@ -5918,7 +5932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-icet-module"></span><h2>pymatgen.io.icet module<a class="headerlink" href="#module-pymatgen.io.icet" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcetSQS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/icet.py#L31-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IcetSQS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_cutoffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/icet.py#L31-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Interface to the Icet library of SQS structure generation tools.</p>
 <p><a class="reference external" href="https://icet.materialsmodeling.org">https://icet.materialsmodeling.org</a></p>
@@ -5951,7 +5965,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.enumerate_sqs_structures">
-<span class="sig-name descname"><span class="pre">enumerate_sqs_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/icet.py#L223-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">enumerate_sqs_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/icet.py#L223-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.enumerate_sqs_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate an SQS by enumeration of all possible arrangements.</p>
 <p>Adapted from icet.tools.structure_generation.generate_sqs_by_enumeration
 to accommodate multiprocessing.</p>
@@ -5978,7 +5992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.get_icet_sqs_obj">
-<span class="sig-name descname"><span class="pre">get_icet_sqs_obj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/icet.py#L202-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_icet_sqs_obj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_space</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">_ClusterSpace</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/icet.py#L202-L221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.get_icet_sqs_obj" title="Link to this definition"></a></dt>
 <dd><p>Get the SQS objective function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5998,13 +6012,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures">
-<span class="sig-name descname"><span class="pre">monte_carlo_sqs_structures</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/icet.py#L323-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">monte_carlo_sqs_structures</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/icet.py#L323-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.monte_carlo_sqs_structures" title="Link to this definition"></a></dt>
 <dd><p>Run <cite>self.instances</cite> Monte Carlo SQS search with Icet.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.command_line.html#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/icet.py#L156-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.command_line.html#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/icet.py#L156-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.run" title="Link to this definition"></a></dt>
 <dd><p>Run the SQS search with icet.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6015,12 +6029,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_kwarg_names">
-<span class="sig-name descname"><span class="pre">sqs_kwarg_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'enumeration':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'tol'),</span> <span class="pre">'monte_carlo':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'T_start',</span> <span class="pre">'T_stop',</span> <span class="pre">'n_steps',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'random_seed',</span> <span class="pre">'tol')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sqs_kwarg_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'enumeration':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'tol'),</span> <span class="pre">'monte_carlo':</span> <span class="pre">('include_smaller_cells',</span> <span class="pre">'pbc',</span> <span class="pre">'T_start',</span> <span class="pre">'T_stop',</span> <span class="pre">'n_steps',</span> <span class="pre">'optimality_weight',</span> <span class="pre">'random_seed',</span> <span class="pre">'tol')}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_kwarg_names" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.icet.IcetSQS.sqs_methods">
-<span class="sig-name descname"><span class="pre">sqs_methods</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('enumeration',</span> <span class="pre">'monte_carlo')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_methods" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sqs_methods</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('enumeration',</span> <span class="pre">'monte_carlo')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/icet.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.icet.IcetSQS.sqs_methods" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6032,12 +6046,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Atoms object and pymatgen Structure objects.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JarvisAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/jarvis.py#L16-L54"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JarvisAtomsAdaptor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/jarvis.py#L16-L54"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between JARVIS Atoms and pymatgen objects.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/jarvis.py#L19-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/jarvis.py#L19-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get JARVIS Atoms object from pymatgen structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6051,7 +6065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/jarvis.py#L42-L54"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/jarvis.py#L42-L54"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.jarvis.JarvisAtomsAdaptor.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get pymatgen structure from JARVIS Atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6073,12 +6087,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Structure object in the pymatgen.electronic_structure.cohp.py module.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L274-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCopl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'COPL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_eV</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L274-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COPL files, which contain COHP data.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.cohp_data">
-<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.cohp_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.cohp_data" title="Link to this definition"></a></dt>
 <dd><p>Contains the COHP data of the form:
 {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
 <blockquote>
@@ -6094,7 +6108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy in Ry or eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6105,7 +6119,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies in Ry or eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6116,7 +6130,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCopl.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lmto.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCopl.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -6138,7 +6152,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L34-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LMTOCtrl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LMASA-47'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L34-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse CTRL files from the Stuttgart LMTO-ASA code.
 Currently, only HEADER, VERS and the structure can be used.</p>
@@ -6154,7 +6168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L92-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L92-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the CTRL as a dictionary. “SITE” and “CLASS” are of
 the form {‘CATEGORY’: {‘TOKEN’: value}}, the rest is of the
 form ‘TOKEN’/’CATEGORY’: value. It gets the conventional standard
@@ -6165,7 +6179,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L227-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L227-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a dictionary. The dictionary
 must contain the items “ALAT”, PLAT” and “SITE”.</p>
 <dl class="simple">
@@ -6190,7 +6204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L139-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L139-L152"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from an existing file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6204,7 +6218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L154-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L154-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates a CTRL file object from a string. This will mostly be
 used to read an LMTOCtrl object from a CTRL file. Empty spheres
 are ignored.</p>
@@ -6220,14 +6234,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L64-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigfigs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L64-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.get_str" title="Link to this definition"></a></dt>
 <dd><p>Generate the string representation of the CTRL file. This is
 the minimal CTRL file necessary to execute lmhart.run.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lmto.LMTOCtrl.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lmto.py#L132-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'CTRL'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lmto.py#L132-L137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lmto.LMTOCtrl.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write a CTRL file with structure, HEADER, and VERS that can be
 used as input for lmhart.run.</p>
 </dd></dl>
@@ -6262,7 +6276,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tasks</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('units',</span> <span class="pre">'angstroms')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">memory_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L330-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tasks</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('units',</span> <span class="pre">'angstroms')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">memory_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L330-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An object representing a Nwchem input file, which is essentially a list
 of tasks on a particular molecule.</p>
@@ -6287,13 +6301,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L397-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L397-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L408-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L408-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6306,7 +6320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L522-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L522-L535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an NwInput from a file. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -6321,7 +6335,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L426-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L426-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an NwInput from a string. Currently tested to work with
 files generated from this class itself.</p>
 <dl class="field-list simple">
@@ -6336,13 +6350,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this GaussianInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L389-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L389-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInput.write_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename.</p>
@@ -6354,14 +6368,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L538-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L538-L539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Error class for NwInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L542-L933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L542-L933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A Nwchem output file parser. Very basic for now - supports only dft and
 only parses energies and geometries. Please note that Nwchem typically
@@ -6374,7 +6388,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.get_excitation_spectrum">
-<span class="sig-name descname"><span class="pre">get_excitation_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L613-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_excitation_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">npoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2000</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L613-L655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.get_excitation_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Generate an excitation spectra from the singlet roots of TDDFT calculations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6395,7 +6409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwOutput.parse_tddft">
-<span class="sig-name descname"><span class="pre">parse_tddft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.parse_tddft" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_tddft</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwOutput.parse_tddft" title="Link to this definition"></a></dt>
 <dd><p>Parses TDDFT roots. Adapted from nw_spectrum.py script.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -6415,7 +6429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'dft'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L48-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NwTask</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'dft'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L48-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Base task for Nwchem.</p>
 <p>Very flexible arguments to support many types of potential setups.
@@ -6450,13 +6464,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L190-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L190-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.dft_task">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dft_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'b3lyp'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L300-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.dft_task" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dft_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'b3lyp'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L300-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.dft_task" title="Link to this definition"></a></dt>
 <dd><p>A class method for quickly creating DFT tasks with optional
 cosmo parameter .</p>
 <dl class="field-list simple">
@@ -6473,7 +6487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.esp_task">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">esp_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L316-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.esp_task" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">esp_task</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L316-L327"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.esp_task" title="Link to this definition"></a></dt>
 <dd><p>A class method for quickly creating ESP tasks with RESP
 charge fitting.</p>
 <dl class="field-list simple">
@@ -6489,7 +6503,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L206-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L206-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6502,7 +6516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.from_molecule">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31g'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/nwchem.py#L227-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'6-31g'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set_option</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'cartesian'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">title</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'optimize'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theory_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alternate_directives</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/nwchem.py#L227-L298"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.from_molecule" title="Link to this definition"></a></dt>
 <dd><p>Very flexible arguments to support many types of potential setups.
 Users should use more friendly static methods unless they need the
 flexibility.</p>
@@ -6539,12 +6553,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.operations">
-<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'':</span> <span class="pre">'dummy',</span> <span class="pre">'dynamics':</span> <span class="pre">'Perform</span> <span class="pre">classical</span> <span class="pre">molecular</span> <span class="pre">dynamics.',</span> <span class="pre">'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'gradient':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">derivative</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">with</span> <span class="pre">respect</span> <span class="pre">to</span> <span class="pre">nuclear</span> <span class="pre">coordinates.',</span> <span class="pre">'hessian':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.',</span> <span class="pre">'property':</span> <span class="pre">'Calculate</span> <span class="pre">the</span> <span class="pre">properties</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">wave</span> <span class="pre">function.',</span> <span class="pre">'saddle':</span> <span class="pre">'Conduct</span> <span class="pre">a</span> <span class="pre">search</span> <span class="pre">for</span> <span class="pre">a</span> <span class="pre">transition</span> <span class="pre">state</span> <span class="pre">(or</span> <span class="pre">saddle</span> <span class="pre">point).',</span> <span class="pre">'thermodynamics':</span> <span class="pre">'Perform</span> <span class="pre">multi-configuration</span> <span class="pre">thermodynamic</span> <span class="pre">integration</span> <span class="pre">using</span> <span class="pre">classical</span> <span class="pre">MD.',</span> <span class="pre">'vscf':</span> <span class="pre">'Compute</span> <span class="pre">anharmonic</span> <span class="pre">contributions</span> <span class="pre">to</span> <span class="pre">the</span> <span class="pre">vibrational</span> <span class="pre">modes.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">operations</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'':</span> <span class="pre">'dummy',</span> <span class="pre">'dynamics':</span> <span class="pre">'Perform</span> <span class="pre">classical</span> <span class="pre">molecular</span> <span class="pre">dynamics.',</span> <span class="pre">'energy':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">single</span> <span class="pre">point</span> <span class="pre">energy.',</span> <span class="pre">'freq':</span> <span class="pre">'Same</span> <span class="pre">as</span> <span class="pre">frequencies.',</span> <span class="pre">'frequencies':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives</span> <span class="pre">and</span> <span class="pre">print</span> <span class="pre">out</span> <span class="pre">an</span> <span class="pre">analysis</span> <span class="pre">of</span> <span class="pre">molecular</span> <span class="pre">vibrations.',</span> <span class="pre">'gradient':</span> <span class="pre">'Evaluate</span> <span class="pre">the</span> <span class="pre">derivative</span> <span class="pre">of</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">with</span> <span class="pre">respect</span> <span class="pre">to</span> <span class="pre">nuclear</span> <span class="pre">coordinates.',</span> <span class="pre">'hessian':</span> <span class="pre">'Compute</span> <span class="pre">second</span> <span class="pre">derivatives.',</span> <span class="pre">'optimize':</span> <span class="pre">'Minimize</span> <span class="pre">the</span> <span class="pre">energy</span> <span class="pre">by</span> <span class="pre">varying</span> <span class="pre">the</span> <span class="pre">molecular</span> <span class="pre">structure.',</span> <span class="pre">'property':</span> <span class="pre">'Calculate</span> <span class="pre">the</span> <span class="pre">properties</span> <span class="pre">for</span> <span class="pre">the</span> <span class="pre">wave</span> <span class="pre">function.',</span> <span class="pre">'saddle':</span> <span class="pre">'Conduct</span> <span class="pre">a</span> <span class="pre">search</span> <span class="pre">for</span> <span class="pre">a</span> <span class="pre">transition</span> <span class="pre">state</span> <span class="pre">(or</span> <span class="pre">saddle</span> <span class="pre">point).',</span> <span class="pre">'thermodynamics':</span> <span class="pre">'Perform</span> <span class="pre">multi-configuration</span> <span class="pre">thermodynamic</span> <span class="pre">integration</span> <span class="pre">using</span> <span class="pre">classical</span> <span class="pre">MD.',</span> <span class="pre">'vscf':</span> <span class="pre">'Compute</span> <span class="pre">anharmonic</span> <span class="pre">contributions</span> <span class="pre">to</span> <span class="pre">the</span> <span class="pre">vibrational</span> <span class="pre">modes.'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.operations" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.nwchem.NwTask.theories">
-<span class="sig-name descname"><span class="pre">theories</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'band':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'ccsd':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">single</span> <span class="pre">and</span> <span class="pre">double</span> <span class="pre">excitations',</span> <span class="pre">'ccsd(t)':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">linearized</span> <span class="pre">triples</span> <span class="pre">approximation',</span> <span class="pre">'ccsd+t(ccsd)':</span> <span class="pre">'Fourth</span> <span class="pre">order</span> <span class="pre">triples</span> <span class="pre">contribution',</span> <span class="pre">'dft':</span> <span class="pre">'DFT',</span> <span class="pre">'direct_mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">full-direct</span> <span class="pre">algorithm',</span> <span class="pre">'esp':</span> <span class="pre">'ESP',</span> <span class="pre">'g3gn':</span> <span class="pre">'some</span> <span class="pre">description',</span> <span class="pre">'mcscf':</span> <span class="pre">'Multiconfiguration</span> <span class="pre">SCF',</span> <span class="pre">'md':</span> <span class="pre">'Classical</span> <span class="pre">molecular</span> <span class="pre">dynamics</span> <span class="pre">simulation',</span> <span class="pre">'mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">semi-direct</span> <span class="pre">algorithm',</span> <span class="pre">'pspw':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">molecules</span> <span class="pre">and</span> <span class="pre">insulating</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'rimp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">RI</span> <span class="pre">approximation',</span> <span class="pre">'scf':</span> <span class="pre">'Hartree-Fock',</span> <span class="pre">'selci':</span> <span class="pre">'Selected</span> <span class="pre">CI</span> <span class="pre">with</span> <span class="pre">perturbation</span> <span class="pre">correction',</span> <span class="pre">'sodft':</span> <span class="pre">'Spin-Orbit</span> <span class="pre">DFT',</span> <span class="pre">'tce':</span> <span class="pre">'Tensor</span> <span class="pre">Contraction</span> <span class="pre">Engine',</span> <span class="pre">'tddft':</span> <span class="pre">'Time</span> <span class="pre">Dependent</span> <span class="pre">DFT'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.theories" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">theories</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'band':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'ccsd':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">single</span> <span class="pre">and</span> <span class="pre">double</span> <span class="pre">excitations',</span> <span class="pre">'ccsd(t)':</span> <span class="pre">'Coupled-cluster</span> <span class="pre">linearized</span> <span class="pre">triples</span> <span class="pre">approximation',</span> <span class="pre">'ccsd+t(ccsd)':</span> <span class="pre">'Fourth</span> <span class="pre">order</span> <span class="pre">triples</span> <span class="pre">contribution',</span> <span class="pre">'dft':</span> <span class="pre">'DFT',</span> <span class="pre">'direct_mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">full-direct</span> <span class="pre">algorithm',</span> <span class="pre">'esp':</span> <span class="pre">'ESP',</span> <span class="pre">'g3gn':</span> <span class="pre">'some</span> <span class="pre">description',</span> <span class="pre">'mcscf':</span> <span class="pre">'Multiconfiguration</span> <span class="pre">SCF',</span> <span class="pre">'md':</span> <span class="pre">'Classical</span> <span class="pre">molecular</span> <span class="pre">dynamics</span> <span class="pre">simulation',</span> <span class="pre">'mp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">a</span> <span class="pre">semi-direct</span> <span class="pre">algorithm',</span> <span class="pre">'pspw':</span> <span class="pre">'Pseudopotential</span> <span class="pre">plane-wave</span> <span class="pre">DFT</span> <span class="pre">for</span> <span class="pre">molecules</span> <span class="pre">and</span> <span class="pre">insulating</span> <span class="pre">solids</span> <span class="pre">using</span> <span class="pre">NWPW',</span> <span class="pre">'rimp2':</span> <span class="pre">'MP2</span> <span class="pre">using</span> <span class="pre">the</span> <span class="pre">RI</span> <span class="pre">approximation',</span> <span class="pre">'scf':</span> <span class="pre">'Hartree-Fock',</span> <span class="pre">'selci':</span> <span class="pre">'Selected</span> <span class="pre">CI</span> <span class="pre">with</span> <span class="pre">perturbation</span> <span class="pre">correction',</span> <span class="pre">'sodft':</span> <span class="pre">'Spin-Orbit</span> <span class="pre">DFT',</span> <span class="pre">'tce':</span> <span class="pre">'Tensor</span> <span class="pre">Contraction</span> <span class="pre">Engine',</span> <span class="pre">'tddft':</span> <span class="pre">'Time</span> <span class="pre">Dependent</span> <span class="pre">DFT'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/nwchem.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.nwchem.NwTask.theories" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6555,7 +6569,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for classical MD subpackage.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.add_conformer">
-<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L183-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L183-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
 <dd><p>Add conformers to an OpenFF Molecule based on the provided geometry.</p>
 <p>If a geometry is provided, infers an OpenFF Molecule from it,
 finds an atom mapping between the inferred molecule and the
@@ -6585,7 +6599,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.assign_partial_charges">
-<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L222-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L222-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
 <dd><p>Assign partial charges to an OpenFF Molecule.</p>
 <p>If partial charges are provided, assigns them to the molecule
 based on the atom mapping. If the molecule has only one atom,
@@ -6613,7 +6627,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.create_openff_mol">
-<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L260-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L260-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Create an OpenFF Molecule from a SMILES string and optional geometry.</p>
 <p>Constructs an OpenFF Molecule from the provided SMILES
 string, adds conformers based on the provided geometry (if
@@ -6645,7 +6659,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L125-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L125-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Compute an atom mapping between two OpenFF Molecules.</p>
 <p>Attempts to find an isomorphism between the molecules, considering various matching
 criteria such as formal charges, stereochemistry, and bond orders. Returns the atom
@@ -6672,7 +6686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.infer_openff_mol">
-<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L163-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L163-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Infer an OpenFF Molecule from a Pymatgen Molecule.</p>
 <p>Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local
 environment strategy and extends metal edges. Converts the resulting MoleculeGraph
@@ -6692,7 +6706,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_from_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L79-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L79-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6709,7 +6723,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_to_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/openff.py#L28-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L28-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6742,7 +6756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 executable to the PATH environment variable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/packmol.py#L101-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L105-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Generator for a Packmol InputSet that packs one or more molecules into a rectangular
 simulation box.</p>
@@ -6762,7 +6776,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/packmol.py#L135-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L139-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate a Packmol InputSet for a set of molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6801,7 +6815,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/packmol.py#L39-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L43-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>InputSet for the Packmol software. This class defines several attributes related to.</p>
 <p>Instantiate an InputSet.</p>
@@ -6821,18 +6835,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/packmol.py#L90-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L94-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>directory</strong> (<em>str</em><em> | </em><em>Path</em>) – Directory to read input files from.</p>
+<dd class="field-odd"><p><strong>directory</strong> (<em>PathLike</em>) – Directory to read input files from.</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/packmol.py#L44-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L48-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
 <dd><p>Run packmol and write out the packed structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6858,7 +6872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module for interfacing with phonopy, see <a class="reference external" href="https://atztogo.github.io/phonopy/">https://atztogo.github.io/phonopy/</a>.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.eigvec_to_eigdispl">
-<span class="sig-name descname"><span class="pre">eigvec_to_eigdispl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eig_vec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L85-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.eigvec_to_eigdispl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigvec_to_eigdispl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eig_vec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">q</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mass</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L85-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.eigvec_to_eigdispl" title="Link to this definition"></a></dt>
 <dd><p>Converts a single eigenvector to an eigendisplacement in the primitive cell
 according to the formula:</p>
 <blockquote>
@@ -6880,7 +6894,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_complete_ph_dos">
-<span class="sig-name descname"><span class="pre">get_complete_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">partial_dos_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phonopy_yaml_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L209-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_complete_ph_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complete_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">partial_dos_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phonopy_yaml_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L209-L230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_complete_ph_dos" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen CompletePhononDos from a partial_dos.dat and
 phonopy.yaml files.
 The second is produced when generating a Dos and is needed to extract
@@ -6897,7 +6911,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_displaced_structures">
-<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of symmetrically inequivalent displaced structures for
 phonon calculations.</p>
 <dl class="field-list simple">
@@ -6920,7 +6934,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line">
-<span class="sig-name descname"><span class="pre">get_gruneisen_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L620-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisen_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L620-L640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisen_ph_bs_symm_line" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen GruneisenPhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’ key is found the eigendisplacements will be
@@ -6949,7 +6963,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gruneisenparameter">
-<span class="sig-name descname"><span class="pre">get_gruneisenparameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L411-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisenparameter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gruneisenparameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L411-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gruneisenparameter" title="Link to this definition"></a></dt>
 <dd><p>Get Gruneisen object from gruneisen.yaml file, as obtained from phonopy (Frequencies in THz!).
 The order is structure &gt; structure path &gt; structure from gruneisen dict.
 Newer versions of phonopy include the structure in the YAML file,
@@ -6970,7 +6984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict">
-<span class="sig-name descname"><span class="pre">get_gs_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L468-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gs_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L468-L597"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_gs_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen GruneisenPhononBandStructure object from the dictionary
 extracted by the gruneisen.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -7002,7 +7016,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line">
-<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L182-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L182-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononBandStructure from a band.yaml file.
 The labels will be extracted from the dictionary, if present.
 If the ‘eigenvector’  key is found the eigendisplacements will be
@@ -7025,7 +7039,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict">
-<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L106-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_bs_symm_line_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L106-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_bs_symm_line_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononBandStructure object from the dictionary
 extracted by the band.yaml file produced by phonopy. The labels
 will be extracted from the dictionary, if present. If the ‘eigenvector’
@@ -7056,7 +7070,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_ph_dos">
-<span class="sig-name descname"><span class="pre">get_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_dos_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L199-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ph_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_dos_path</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L199-L206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_ph_dos" title="Link to this definition"></a></dt>
 <dd><p>Create a pymatgen PhononDos from a total_dos.dat file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7067,7 +7081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a uniform phonon band structure from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7089,7 +7103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a phonon band structure along a high symmetry path from phonopy force
 constants.</p>
 <dl class="field-list simple">
@@ -7113,7 +7127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_dos_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a projected phonon density of states from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7136,7 +7150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonopy_structure">
-<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a pymatgen Structure object to a PhonopyAtoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7147,7 +7161,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_pmg_structure">
-<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a PhonopyAtoms object to pymatgen Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7158,7 +7172,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_structure_from_dict">
-<span class="sig-name descname"><span class="pre">get_structure_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L60-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_structure_from_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L60-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_structure_from_dict" title="Link to this definition"></a></dt>
 <dd><p>Extracts a structure from the dictionary extracted from the output
 files of phonopy like phonopy.yaml or band.yaml.
 Adds “phonopy_masses” in the site_properties of the structures.
@@ -7167,7 +7181,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_thermal_displacement_matrices">
-<span class="sig-name descname"><span class="pre">get_thermal_displacement_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacements_yaml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'thermal_displacement_matrices.yaml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POSCAR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/phonopy.py#L643-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_thermal_displacement_matrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacements_yaml</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'thermal_displacement_matrices.yaml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'POSCAR'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/phonopy.py#L643-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_thermal_displacement_matrices" title="Link to this definition"></a></dt>
 <dd><p>Read “thermal_displacement_matrices.yaml” from phonopy and return a list of
 ThermalDisplacementMatrices objects</p>
 <dl class="field-list simple">
@@ -7189,7 +7203,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Write Prismatic (<a class="reference external" href="http://prism-em.com">http://prism-em.com</a>) input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Prismatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Generated</span> <span class="pre">by</span> <span class="pre">pymatgen'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/prismatic.py#L11-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Prismatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Generated</span> <span class="pre">by</span> <span class="pre">pymatgen'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/prismatic.py#L11-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Write Prismatic  (<a class="reference external" href="http://prism-em.com">http://prism-em.com</a>) input files.
 This is designed for STEM image simulation.</p>
@@ -7203,7 +7217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.prismatic.Prismatic.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/prismatic.py#L25-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/prismatic.py#L25-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.prismatic.Prismatic.to_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p><dl class="simple">
@@ -7226,7 +7240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements input and output processing from PWSCF.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L22-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pseudo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">electrons</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'automatic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L22-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Base input file class. Right now, only supports no symmetry and is
 very basic.</p>
@@ -7258,7 +7272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L176-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L176-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Create a dictionary representation of a PWInput object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7269,7 +7283,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L192-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L192-L214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Load a PWInput object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7283,7 +7297,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L225-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L225-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads an PWInput object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7297,7 +7311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L239-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L239-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads an PWInput object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7311,7 +7325,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L357-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L357-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Static helper method to convert PWINPUT parameters to proper type, e.g.
 integers, floats, etc.</p>
 <dl class="field-list simple">
@@ -7326,7 +7340,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInput.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L216-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L216-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInput.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the PWSCF input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7339,14 +7353,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWInputError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L497-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWInputError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L497-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWInputError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Error for PWInput.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L501-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PWOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L501-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for PWSCF output file.</p>
 <dl class="field-list simple">
@@ -7356,13 +7370,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.final_energy" title="Link to this definition"></a></dt>
 <dd><p>The final energy from the PW output.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.get_celldm">
-<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L566-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_celldm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L566-L574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.get_celldm" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>idx</strong> (<em>int</em>) – index.</p>
@@ -7375,18 +7389,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.lattice_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.lattice_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.lattice_type" title="Link to this definition"></a></dt>
 <dd><p>The lattice type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.patterns">
-<span class="sig-name descname"><span class="pre">patterns</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'celldm1':</span> <span class="pre">'celldm\\(1\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm2':</span> <span class="pre">'celldm\\(2\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm3':</span> <span class="pre">'celldm\\(3\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm4':</span> <span class="pre">'celldm\\(4\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm5':</span> <span class="pre">'celldm\\(5\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm6':</span> <span class="pre">'celldm\\(6\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'ecut':</span> <span class="pre">'kinetic\\-energy</span> <span class="pre">cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry',</span> <span class="pre">'energies':</span> <span class="pre">'total</span> <span class="pre">energy\\s+=\\s+([\\d\\.\\-]+)\\sRy',</span> <span class="pre">'lattice_type':</span> <span class="pre">'bravais\\-lattice</span> <span class="pre">index\\s+=\\s+(\\d+)',</span> <span class="pre">'nkpts':</span> <span class="pre">'number</span> <span class="pre">of</span> <span class="pre">k</span> <span class="pre">points=\\s+([\\d]+)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.patterns" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">patterns</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'celldm1':</span> <span class="pre">'celldm\\(1\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm2':</span> <span class="pre">'celldm\\(2\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm3':</span> <span class="pre">'celldm\\(3\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm4':</span> <span class="pre">'celldm\\(4\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm5':</span> <span class="pre">'celldm\\(5\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'celldm6':</span> <span class="pre">'celldm\\(6\\)=\\s+([\\d\\.]+)\\s',</span> <span class="pre">'ecut':</span> <span class="pre">'kinetic\\-energy</span> <span class="pre">cutoff\\s+=\\s+([\\d\\.\\-]+)\\s+Ry',</span> <span class="pre">'energies':</span> <span class="pre">'total</span> <span class="pre">energy\\s+=\\s+([\\d\\.\\-]+)\\sRy',</span> <span class="pre">'lattice_type':</span> <span class="pre">'bravais\\-lattice</span> <span class="pre">index\\s+=\\s+(\\d+)',</span> <span class="pre">'nkpts':</span> <span class="pre">'number</span> <span class="pre">of</span> <span class="pre">k</span> <span class="pre">points=\\s+([\\d]+)'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwscf.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.patterns" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwscf.PWOutput.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwscf.py#L533-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwscf.py#L533-L564"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwscf.PWOutput.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Uses monty’s regrep method. Takes the same
 arguments.</p>
 <dl class="field-list simple">
@@ -7428,7 +7442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 REM entries.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L373-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L373-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.res.ResProvider" title="pymatgen.io.res.ResProvider"><code class="xref py py-class docutils literal notranslate"><span class="pre">ResProvider</span></code></a></p>
 <p>Provides access to the res file as does ResProvider. This class additionally provides
 access to fields in the TITL entry and various other fields found in the REM entries
@@ -7448,7 +7462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>The <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_str" title="pymatgen.io.res.AirssProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.AirssProvider.from_file" title="pymatgen.io.res.AirssProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.appearances">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.appearances" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.appearances" title="Link to this definition"></a></dt>
 <dd><p>This is sometimes the number of times a structure was found in an AIRSS search.
 Using the cryan tool that comes with AIRSS may be a better approach than relying
 on this property.</p>
@@ -7456,37 +7470,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L599-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L599-L603"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get dict with title fields, structure and rems of this AirssProvider.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.energy" title="Link to this definition"></a></dt>
 <dd><p>Energy of the structure. With CASTEP, this is usually the enthalpy and is in eV.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.entry">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.entry" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.entry" title="Link to this definition"></a></dt>
 <dd><p>This res file as a ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L411-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L411-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L406-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_rems</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gentle'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'strict'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gentle'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L406-L409"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_airss_version">
-<span class="sig-name descname"><span class="pre">get_airss_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">date</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L507-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_airss_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_airss_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">date</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L507-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_airss_version" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the version of AIRSS that was used along with the build date (not compile date).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7497,7 +7511,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_castep_version">
-<span class="sig-name descname"><span class="pre">get_castep_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L448-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_castep_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_castep_version</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L448-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_castep_version" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the version of CASTEP that the res file was computed with from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7508,7 +7522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc">
-<span class="sig-name descname"><span class="pre">get_cut_grid_gmax_fsbc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L476-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cut_grid_gmax_fsbc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L476-L489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_cut_grid_gmax_fsbc" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the cut-off energy, grid scale, Gmax, and finite basis set correction setting
 from the REM entries.</p>
 <dl class="field-list simple">
@@ -7523,7 +7537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_func_rel_disp">
-<span class="sig-name descname"><span class="pre">get_func_rel_disp</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L462-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_func_rel_disp</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L462-L474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_func_rel_disp" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the functional, relativity scheme, and dispersion correction from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7537,7 +7551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing">
-<span class="sig-name descname"><span class="pre">get_mpgrid_offset_nkpts_spacing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L491-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mpgrid_offset_nkpts_spacing</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Tuple3Ints</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Vector3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L491-L505"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_mpgrid_offset_nkpts_spacing" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the MP grid, the grid offsets, number of kpoints, and maximum kpoint spacing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7551,7 +7565,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_pspots">
-<span class="sig-name descname"><span class="pre">get_pspots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L531-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_pspots" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pspots</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L531-L545"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_pspots" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the OTFG pseudopotential string that can be used to generate the
 pseudopotentials used in the calculation.</p>
 <dl class="field-list simple">
@@ -7563,7 +7577,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.get_run_start_info">
-<span class="sig-name descname"><span class="pre">get_run_start_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">date</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L433-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_run_start_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_run_start_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">date</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L433-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.get_run_start_info" title="Link to this definition"></a></dt>
 <dd><p>Retrieves the run start date and the path it was started in from the REM entries.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -7577,38 +7591,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_absolute_spin_density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
 <dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">|Spin</span> <span class="pre">Density|</span></code> in the CASTEP file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.integrated_spin_density">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_spin_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.integrated_spin_density" title="Link to this definition"></a></dt>
 <dd><p>Corresponds to the last <code class="docutils literal notranslate"><span class="pre">Integrated</span> <span class="pre">Spin</span> <span class="pre">Density</span></code> in the CASTEP file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.pressure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.pressure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.pressure" title="Link to this definition"></a></dt>
 <dd><p>Pressure for the run. This is in GPa if CASTEP was used.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.seed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.seed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.seed" title="Link to this definition"></a></dt>
 <dd><p>The seed name, typically also the name of the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.spacegroup_label">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.spacegroup_label" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.spacegroup_label" title="Link to this definition"></a></dt>
 <dd><p>The Hermann-Mauguin notation of the spacegroup with ascii characters.
 So no. 225 would be Fm-3m, and no. 194 would be P6_3/mmc.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssProvider.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssProvider.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the structure. This is in cubic Angstroms if CASTEP was used.</p>
 </dd></dl>
 
@@ -7616,152 +7630,152 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssTITL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_absolute_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">appearances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L36-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AirssTITL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pressure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated_absolute_spin_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">appearances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L36-L52"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.appearances">
-<span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.appearances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">appearances</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.appearances" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.energy">
-<span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_absolute_spin_density">
-<span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integrated_absolute_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_absolute_spin_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.integrated_spin_density">
-<span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_spin_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">integrated_spin_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.integrated_spin_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.pressure">
-<span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.pressure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pressure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.pressure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.seed">
-<span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.seed" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.seed" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.spacegroup_label">
-<span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.spacegroup_label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spacegroup_label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.spacegroup_label" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.AirssTITL.volume">
-<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.AirssTITL.volume" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'Vector3D'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float</span> <span class="pre">|</span> <span class="pre">None'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L72-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'str'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">specie_num</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'int'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'Vector3D'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float</span> <span class="pre">|</span> <span class="pre">None'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L72-L86"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.occupancy">
-<span class="sig-name descname"><span class="pre">occupancy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.occupancy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occupancy</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.occupancy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.pos">
-<span class="sig-name descname"><span class="pre">pos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.pos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Vector3D</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.pos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie">
-<span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">specie</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.specie_num">
-<span class="sig-name descname"><span class="pre">specie_num</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie_num" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">specie_num</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.specie_num" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Ion.spin">
-<span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Ion.spin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Res</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">TITL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">REMS</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CELL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">SFAC</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L100-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Res</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">TITL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">REMS</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">CELL</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">SFAC</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L100-L116"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Representation for the data in a res file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.CELL">
-<span class="sig-name descname"><span class="pre">CELL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.CELL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CELL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResCELL" title="pymatgen.io.res.ResCELL"><span class="pre">ResCELL</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.CELL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.REMS">
-<span class="sig-name descname"><span class="pre">REMS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.REMS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">REMS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.REMS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.SFAC">
-<span class="sig-name descname"><span class="pre">SFAC</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.SFAC" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SFAC</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.ResSFAC" title="pymatgen.io.res.ResSFAC"><span class="pre">ResSFAC</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.SFAC" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.Res.TITL">
-<span class="sig-name descname"><span class="pre">TITL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.TITL" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TITL</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.res.AirssTITL" title="pymatgen.io.res.AirssTITL"><span class="pre">AirssTITL</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.Res.TITL" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResCELL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unknown_field_1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L55-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResCELL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unknown_field_1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'float'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L55-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.a">
-<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">a</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.a" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.alpha">
-<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">alpha</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.alpha" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.b">
-<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">b</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.b" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.beta">
-<span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.beta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.beta" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.c">
-<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.c" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">c</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.c" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.gamma">
-<span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResCELL.unknown_field_1">
-<span class="sig-name descname"><span class="pre">unknown_field_1</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.unknown_field_1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unknown_field_1</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResCELL.unknown_field_1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L123-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L123-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>This exception indicates a problem was encountered while trying to retrieve a value or
 perform an action that a provider for the res file does not support.</p>
@@ -7769,7 +7783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L606-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResIO</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L606-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Convenience methods for converting a Structure or ComputedStructureEntry
 to/from a string or file in the res format as used by AIRSS.</p>
@@ -7782,49 +7796,49 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 a Structure. Attempting to get an Entry will raise a ResError.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L645-L648"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L645-L648"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_file" title="Link to this definition"></a></dt>
 <dd><p>Produce a pymatgen ComputedStructureEntry from a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L640-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L640-L643"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_from_str" title="Link to this definition"></a></dt>
 <dd><p>Produce a pymatgen ComputedStructureEntry from contents of a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L655-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L655-L658"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_file" title="Link to this definition"></a></dt>
 <dd><p>Write a pymatgen ComputedStructureEntry to a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.entry_to_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L650-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">entry_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L650-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.entry_to_str" title="Link to this definition"></a></dt>
 <dd><p>Produce the contents of a res file from a pymatgen ComputedStructureEntry.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L625-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L625-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_file" title="Link to this definition"></a></dt>
 <dd><p>Produces a pymatgen Structure from a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L620-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L620-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_from_str" title="Link to this definition"></a></dt>
 <dd><p>Produces a pymatgen Structure from contents of a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L635-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L635-L638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_file" title="Link to this definition"></a></dt>
 <dd><p>Write a pymatgen Structure to a res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResIO.structure_to_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L630-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure_to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L630-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResIO.structure_to_str" title="Link to this definition"></a></dt>
 <dd><p>Produce the contents of a res file from a pymatgen Structure.</p>
 </dd></dl>
 
@@ -7832,57 +7846,57 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L119-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L119-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>This exception indicates a problem was encountered during parsing due to unexpected formatting.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResParser">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L130-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParser" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResParser</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L130-L248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResParser" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for the ShelX res file.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L323-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResProvider</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">res</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.res.Res" title="pymatgen.io.res.Res"><span class="pre">Res</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L323-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Access elements of the RES file as familiar pymatgen objects.</p>
 <p>The <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_str" title="pymatgen.io.res.ResProvider.from_str"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_str()</span></code></a> and <a class="reference internal" href="#pymatgen.io.res.ResProvider.from_file" title="pymatgen.io.res.ResProvider.from_file"><code class="xref py py-func docutils literal notranslate"><span class="pre">from_file()</span></code></a> methods should be used instead of constructing this directly.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L342-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L342-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L337-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L337-L340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.from_str" title="Link to this definition"></a></dt>
 <dd><p>Construct a Provider from a string.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.lattice" title="Link to this definition"></a></dt>
 <dd><p>Construct a Lattice from the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.rems">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.rems" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rems</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.rems" title="Link to this definition"></a></dt>
 <dd><p>The full list of REM entries contained within the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.sites">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.sites" title="Link to this definition"></a></dt>
 <dd><p>Construct a list of PeriodicSites from the res file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResProvider.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResProvider.structure" title="Link to this definition"></a></dt>
 <dd><p>Construct a Structure from the res file.</p>
 </dd></dl>
 
@@ -7890,35 +7904,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResSFAC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[str]'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[Ion]'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L89-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResSFAC</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[str]'</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="s"><span class="pre">'list[Ion]'</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L89-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.ions">
-<span class="sig-name descname"><span class="pre">ions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.res.Ion" title="pymatgen.io.res.Ion"><span class="pre">Ion</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.ions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.res.Ion" title="pymatgen.io.res.Ion"><span class="pre">Ion</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.ions" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResSFAC.species">
-<span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">species</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResSFAC.species" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L251-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ResWriter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">entry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L251-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class provides a means to write a Structure or ComputedStructureEntry to a res file.</p>
 <p>This class can be constructed from either a pymatgen Structure or ComputedStructureEntry object.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/res.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.string" title="Link to this definition"></a></dt>
 <dd><p>The contents of the res file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.res.ResWriter.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/res.py#L317-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/res.py#L317-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.res.ResWriter.write" title="Link to this definition"></a></dt>
 <dd><p>Write the res data to a file.</p>
 </dd></dl>
 
@@ -7930,7 +7944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements reading and writing of ShengBTE CONTROL files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Control</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/shengbte.py#L32-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Control</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ngrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/shengbte.py#L32-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code></p>
 <p>Read, update, and write ShengBTE CONTROL files.
 See <a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a> for more
@@ -7966,33 +7980,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.allocations_keys">
-<span class="sig-name descname"><span class="pre">allocations_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'norientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.allocations_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">allocations_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'norientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.allocations_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/shengbte.py#L263-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/shengbte.py#L263-L265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.crystal_keys">
-<span class="sig-name descname"><span class="pre">crystal_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lfactor',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'masses',</span> <span class="pre">'gfactors',</span> <span class="pre">'epsilon',</span> <span class="pre">'born',</span> <span class="pre">'scell',</span> <span class="pre">'orientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.crystal_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">crystal_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('lfactor',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'masses',</span> <span class="pre">'gfactors',</span> <span class="pre">'epsilon',</span> <span class="pre">'born',</span> <span class="pre">'scell',</span> <span class="pre">'orientations')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.crystal_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.data_keys">
-<span class="sig-name descname"><span class="pre">data_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.data_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.data_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.flags_keys">
-<span class="sig-name descname"><span class="pre">flags_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nonanalytic',</span> <span class="pre">'convergence',</span> <span class="pre">'isotopes',</span> <span class="pre">'autoisotopes',</span> <span class="pre">'nanowires',</span> <span class="pre">'onlyharmonic',</span> <span class="pre">'espresso')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.flags_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">flags_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nonanalytic',</span> <span class="pre">'convergence',</span> <span class="pre">'isotopes',</span> <span class="pre">'autoisotopes',</span> <span class="pre">'nanowires',</span> <span class="pre">'onlyharmonic',</span> <span class="pre">'espresso')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.flags_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">control_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/shengbte.py#L153-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">control_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/shengbte.py#L153-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Write a CONTROL file from a Python dictionary. Description and default
 parameters can be found at
 <a class="reference external" href="https://bitbucket.org/sousaw/shengbte/src/master/">https://bitbucket.org/sousaw/shengbte/src/master/</a>.
@@ -8007,7 +8021,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L126-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L126-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CONTROL namelist file and output a ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8021,7 +8035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/shengbte.py#L199-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">50000</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/shengbte.py#L199-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a ShengBTE control object from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8041,7 +8055,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.get_structure">
-<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/shengbte.py#L238-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.get_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/shengbte.py#L238-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a pymatgen Structure from a ShengBTE control object.</p>
 <p>The control object must have the “lattvec”, “types”, “elements”, and
 “positions” settings otherwise an error will be thrown.</p>
@@ -8054,17 +8068,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.params_keys">
-<span class="sig-name descname"><span class="pre">params_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('t',</span> <span class="pre">'t_min',</span> <span class="pre">'t_max',</span> <span class="pre">'t_step',</span> <span class="pre">'omega_max',</span> <span class="pre">'scalebroad',</span> <span class="pre">'rmin',</span> <span class="pre">'rmax',</span> <span class="pre">'dr',</span> <span class="pre">'maxiter',</span> <span class="pre">'nticks',</span> <span class="pre">'eps')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.params_keys" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">params_keys</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('t',</span> <span class="pre">'t_min',</span> <span class="pre">'t_max',</span> <span class="pre">'t_step',</span> <span class="pre">'omega_max',</span> <span class="pre">'scalebroad',</span> <span class="pre">'rmin',</span> <span class="pre">'rmax',</span> <span class="pre">'dr',</span> <span class="pre">'maxiter',</span> <span class="pre">'nticks',</span> <span class="pre">'eps')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.params_keys" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.required_params">
-<span class="sig-name descname"><span class="pre">required_params</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.required_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">required_params</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('nelements',</span> <span class="pre">'natoms',</span> <span class="pre">'ngrid',</span> <span class="pre">'lattvec',</span> <span class="pre">'types',</span> <span class="pre">'elements',</span> <span class="pre">'positions',</span> <span class="pre">'scell')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/shengbte.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.required_params" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L166-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L166-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
 <dd><p>Write ShengBTE CONTROL file from ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8082,7 +8096,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 used to facilitate writing large numbers of input files based on a template.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/template.py#L24-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L24-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Concrete implementation of InputGenerator that is based on a single template input
 file with variables.</p>
@@ -8091,7 +8105,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 classes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/template.py#L34-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L34-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -8101,7 +8115,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 text to replaced with the values, e.g. {“TEMPERATURE”: 298} will
 replace the text $TEMPERATURE in the template. See Python’s
 Template.safe_substitute() method documentation for more details.</p></li>
-<li><p><strong>filename</strong> – name of the file to be written.</p></li>
+<li><p><strong>filename</strong> – the file to be written.</p></li>
 </ul>
 </dd>
 </dl>
@@ -8115,12 +8129,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Modules for working with wannier90 input and output.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ik</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/wannier90.py#L24-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ik</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/wannier90.py#L24-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object representing the data in a UNK file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ik">
-<span class="sig-name descname"><span class="pre">ik</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ik" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ik</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ik" title="Link to this definition"></a></dt>
 <dd><p>Index of kpoint for this file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8131,7 +8145,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.data" title="Link to this definition"></a></dt>
 <dd><p>Numpy array that contains the wavefunction data in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and (nbnd, 2, ngx, ngy, ngz)
 for noncollinear calculations.</p>
@@ -8144,7 +8158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.is_noncollinear">
-<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.is_noncollinear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.is_noncollinear" title="Link to this definition"></a></dt>
 <dd><p>Boolean that specifies if data is from a noncollinear calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8155,7 +8169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.nbnd">
-<span class="sig-name descname"><span class="pre">nbnd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.nbnd" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbnd</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.nbnd" title="Link to this definition"></a></dt>
 <dd><p>Number of bands in data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -8166,7 +8180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.ng">
-<span class="sig-name descname"><span class="pre">ng</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ng" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ng</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.ng" title="Link to this definition"></a></dt>
 <dd><p>Sequence of three integers that correspond to the grid size of the given data.
 The definition is ng = (ngx, ngy, ngz).</p>
 <dl class="field-list simple">
@@ -8188,7 +8202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>contains the wavefunction data in the UNK file.
 The shape should be (nbnd, ngx, ngy, ngz) for regular calculations and
 (nbnd, 2, ngx, ngy, ngz) for noncollinear calculations.</p>
@@ -8201,7 +8215,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/wannier90.py#L92-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/wannier90.py#L92-L127"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads the UNK data from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8215,27 +8229,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">ik</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ik</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_noncollinear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">nbnd</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbnd</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">ng</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ng</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/wannier90.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.wannier90.Unk.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/wannier90.py#L129-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/wannier90.py#L129-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.wannier90.Unk.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the UNK file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8254,7 +8268,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Support for reading XCrysDen files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XSF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xcrysden.py#L18-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XSF</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xcrysden.py#L18-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parse XCrysden files.</p>
 <dl class="field-list simple">
@@ -8264,7 +8278,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls_</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xcrysden.py#L55-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls_</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xcrysden.py#L55-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.from_str" title="Link to this definition"></a></dt>
 <dd><p>Initialize a <cite>Structure</cite> object from a string with data in XSF format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8298,7 +8312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xcrysden.XSF.to_str">
-<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xcrysden.py#L28-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.to_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xcrysden.py#L28-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xcrysden.XSF.to_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string with the structure in XSF format
 See <a class="reference external" href="http://www.xcrysden.org/doc/XSF.html">http://www.xcrysden.org/doc/XSF.html</a>.</p>
 <dl class="field-list simple">
@@ -8321,7 +8335,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 that employed core-shell models.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xr.py#L35-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xr.py#L35-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>For working with XR files.</p>
 <dl class="field-list simple">
@@ -8331,7 +8345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xr.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xr.py#L141-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads an xr-formatted file to create an Xr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8360,7 +8374,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xr.py#L75-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_cores</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thresh</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xr.py#L75-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates an Xr object from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8389,7 +8403,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xr.Xr.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xr.py#L66-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xr.py#L66-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xr.Xr.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write out an xr file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8406,7 +8420,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module implementing an XYZ file object class.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xyz.py#L22-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">XYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xyz.py#L22-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Basic class for importing and exporting Molecules or Structures in XYZ
 format.</p>
@@ -8427,13 +8441,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.all_molecules">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_molecules</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.all_molecules" title="Link to this definition"></a></dt>
 <dd><p>All the frames of molecule associated with this XYZ.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xyz.py#L113-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xyz.py#L113-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Generate a coordinates data frame with columns: atom, x, y, and z
 In case of multiple frame XYZ, returns the last frame.</p>
 <dl class="field-list simple">
@@ -8445,7 +8459,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xyz.py#L99-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xyz.py#L99-L111"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8459,7 +8473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xyz.py#L74-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xyz.py#L74-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8473,14 +8487,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.molecule">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/xyz.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.molecule" title="Link to this definition"></a></dt>
 <dd><p>Molecule associated with this XYZ. In case of multi-frame
 XYZ, returns the last frame.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xyz.XYZ.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xyz.py#L139-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xyz.py#L139-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xyz.XYZ.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write XYZ file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8520,7 +8534,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </section>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoCssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L62-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoCssr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L62-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.cssr.Cssr" title="pymatgen.io.cssr.Cssr"><code class="xref py py-class docutils literal notranslate"><span class="pre">Cssr</span></code></a></p>
 <p>ZeoCssr adds extra fields to CSSR sites to conform with Zeo++
 input CSSR format. The coordinate system is rotated from xyz to zyx.
@@ -8533,7 +8547,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L138-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L138-L150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a CSSR file to a ZeoCssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8547,7 +8561,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoCssr.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L100-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L100-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoCssr.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a string representation to a ZeoCssr object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8563,7 +8577,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoVoronoiXYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L153-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ZeoVoronoiXYZ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L153-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.xyz.XYZ" title="pymatgen.io.xyz.XYZ"><code class="xref py py-class docutils literal notranslate"><span class="pre">XYZ</span></code></a></p>
 <p>Read Voronoi Nodes from XYZ file written by Zeo++.
 The sites have an additional column representing the voronoi node radius.
@@ -8575,7 +8589,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L192-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates XYZ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8589,7 +8603,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L166-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L166-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.ZeoVoronoiXYZ.from_str" title="Link to this definition"></a></dt>
 <dd><p>Creates Zeo++ Voronoi XYZ object from a string.
 from_string method of XYZ class is being redefined.</p>
 <dl class="field-list simple">
@@ -8606,7 +8620,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_free_sphere_params">
-<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L364-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L364-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
@@ -8632,7 +8646,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes">
-<span class="sig-name descname"><span class="pre">get_high_accuracy_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/zeopp.py#L306-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_high_accuracy_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/zeopp.py#L306-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_high_accuracy_voronoi_nodes" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using high accuracy
 voronoi decomposition.
 Calls Zeo++ for Voronoi decomposition.</p>
@@ -8659,7 +8673,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_voronoi_nodes">
-<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L216-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L216-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html
index 4d7d613e13b..ca22f93bd34 100644
--- a/docs/pymatgen.io.lammps.html
+++ b/docs/pymatgen.io.lammps.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.lammps package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.lammps package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -238,7 +238,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CombinedData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1211-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CombinedData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1211-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><code class="xref py py-class docutils literal notranslate"><span class="pre">LammpsData</span></code></a></p>
 <p>Object for a collective set of data for a series of LAMMPS data file.
 velocities not yet implemented.</p>
@@ -259,7 +259,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.as_lammpsdata">
-<span class="sig-name descname"><span class="pre">as_lammpsdata</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1483-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.as_lammpsdata" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_lammpsdata</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1483-L1508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.as_lammpsdata" title="Link to this definition"></a></dt>
 <dd><p>Convert a CombinedData object to a LammpsData object. attributes are deep-copied.</p>
 <p>box (LammpsBox): Simulation box.
 force_fieldct (dict): Data for force field sections. Optional</p>
@@ -277,7 +277,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.disassemble">
-<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1324-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.disassemble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1324-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.disassemble" title="Link to this definition"></a></dt>
 <dd><p>Breaks down each LammpsData in CombinedData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:
@@ -320,13 +320,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1362-L1365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1362-L1365"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_ff_and_topologies" title="Link to this definition"></a></dt>
 <dd><p>Unsupported constructor for CombinedData objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordinate_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1394-L1421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordinate_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1394-L1421"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_files" title="Link to this definition"></a></dt>
 <dd><p>Constructor that parse a series of data file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -342,7 +342,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_lammpsdata">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lammpsdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pd.DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1423-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_lammpsdata" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_lammpsdata</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_of_numbers</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinates</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pd.DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1423-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_lammpsdata" title="Link to this definition"></a></dt>
 <dd><p>Constructor that can infer atom_style.
 The input LammpsData objects are used non-destructively.</p>
 <dl class="field-list simple">
@@ -362,13 +362,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1367-L1370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1367-L1370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Unsupported constructor for CombinedData objects.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1451-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1451-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of CombinedData, essentially
 the string to be written to a file. Combination info is included
 as a comment. For single molecule ID data, the info format is:</p>
@@ -407,7 +407,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.parse_xyz">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_xyz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1372-L1392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.parse_xyz" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_xyz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1372-L1392"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.parse_xyz" title="Link to this definition"></a></dt>
 <dd><p>Load xyz file generated from packmol (for those who find it hard to install openbabel).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -418,7 +418,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.CombinedData.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.CombinedData.structure" title="Link to this definition"></a></dt>
 <dd><p>Exports a periodic structure object representing the simulation
 box.</p>
 <dl class="field-list simple">
@@ -432,12 +432,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceField</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mass_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nonbond_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topo_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1014-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceField</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mass_info</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nonbond_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topo_coeffs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1014-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Class carrying most data in masses and force field sections.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.masses">
-<span class="sig-name descname"><span class="pre">masses</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.masses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">masses</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.masses" title="Link to this definition"></a></dt>
 <dd><p>DataFrame for masses section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -448,7 +448,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.force_fieldct">
-<span class="sig-name descname"><span class="pre">force_fieldct</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.force_fieldct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_fieldct</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.force_fieldct" title="Link to this definition"></a></dt>
 <dd><p>Force field section keywords (keys) and
 data (values) as DataFrames.</p>
 <dl class="field-list simple">
@@ -460,7 +460,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.maps">
-<span class="sig-name descname"><span class="pre">maps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.maps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">maps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.maps" title="Link to this definition"></a></dt>
 <dd><p>Dict for labeling atoms and topologies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -527,7 +527,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1195-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1195-L1208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Constructor that reads in a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -538,7 +538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1183-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1183-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.from_file" title="Link to this definition"></a></dt>
 <dd><p>Constructor that reads in a file in YAML format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -549,7 +549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.ForceField.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L1168-L1181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L1168-L1181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.ForceField.to_file" title="Link to this definition"></a></dt>
 <dd><p>Save force field to a file in YAML format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -562,7 +562,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsBox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bounds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tilt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L116-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsBox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bounds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tilt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L116-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing a simulation box in LAMMPS settings.</p>
 <dl class="field-list simple">
@@ -578,7 +578,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.get_box_shift">
-<span class="sig-name descname"><span class="pre">get_box_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L173-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_box_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_box_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L173-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_box_shift" title="Link to this definition"></a></dt>
 <dd><p>Calculates the coordinate shift due to PBC.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -595,7 +595,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L155-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L155-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of simulation box in LAMMPS data file format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -607,7 +607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.to_lattice">
-<span class="sig-name descname"><span class="pre">to_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L186-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.to_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L186-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.to_lattice" title="Link to this definition"></a></dt>
 <dd><p>Convert the simulation box to a more powerful Lattice backend.
 Note that Lattice is always periodic in 3D space while a
 simulation box is not necessarily periodic in all dimensions.</p>
@@ -620,7 +620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsBox.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsBox.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of simulation box.</p>
 </dd></dl>
 
@@ -628,7 +628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topology</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L226-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topology</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L226-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data in a LAMMPS data file.</p>
 <p>Low level constructor designed to work with parsed data or other bridging
@@ -658,7 +658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.disassemble">
-<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L469-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.disassemble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disassemble</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">guess_element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L469-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.disassemble" title="Link to this definition"></a></dt>
 <dd><p>Breaks down LammpsData to building blocks
 (LammpsBox, ForceField and a series of Topology).
 RESTRICTIONS APPLIED:</p>
@@ -702,7 +702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L735-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_ff_and_topologies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.ForceField" title="pymatgen.io.lammps.data.ForceField"><span class="pre">ForceField</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.Topology" title="pymatgen.io.lammps.data.Topology"><span class="pre">Topology</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L735-L803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_ff_and_topologies" title="Link to this definition"></a></dt>
 <dd><p>Constructor building LammpsData from a ForceField object and a
 list of Topology objects. Do not support intermolecular
 topologies since a Topology object includes data for ONE
@@ -723,7 +723,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L621-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L621-L733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_file" title="Link to this definition"></a></dt>
 <dd><p>Constructor that parses a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -739,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'charge'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'charge'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L805-L849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'charge'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'charge'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L805-L849"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Simple constructor building LammpsData from a structure without
 force field parameters and topologies.</p>
 <dl class="field-list simple">
@@ -759,7 +759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L317-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hybrid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L317-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string representation of LammpsData, essentially the string
 to be written to a file. Supports hybrid style coeffs read and write.</p>
 <dl class="field-list simple">
@@ -790,7 +790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.set_charge_atom">
-<span class="sig-name descname"><span class="pre">set_charge_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L851-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_atom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L851-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom" title="Link to this definition"></a></dt>
 <dd><p>Set the charges of specific atoms of the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -803,7 +803,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.set_charge_atom_type">
-<span class="sig-name descname"><span class="pre">set_charge_atom_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L862-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_atom_type</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L862-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.set_charge_atom_type" title="Link to this definition"></a></dt>
 <dd><p>Add or modify charges of all atoms of a given type in the data.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -821,7 +821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/data.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.structure" title="Link to this definition"></a></dt>
 <dd><p>Exports a periodic structure object representing the simulation
 box.</p>
 <dl class="field-list simple">
@@ -833,7 +833,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.LammpsData.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L453-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L453-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.LammpsData.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write LammpsData to file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -855,7 +855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.Topology">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Topology</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L880-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Topology</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><span class="pre">SiteCollection</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">ff_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">topologies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L880-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Carry most data in Atoms, Velocities and Molecular Topology sections for
 ONE SINGLE Molecule or Structure object, or a plain list of Sites.</p>
@@ -892,7 +892,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.Topology.from_bonding">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bonding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dihedral</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L951-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology.from_bonding" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_bonding</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dihedral</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L951-L1011"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.Topology.from_bonding" title="Link to this definition"></a></dt>
 <dd><p>Another constructor that creates an instance from a molecule.
 Covalent bonds and other bond-based topologies (angles and
 dihedrals) can be automatically determined. Cannot be used for
@@ -917,7 +917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.data.lattice_2_lmpbox">
-<span class="sig-name descname"><span class="pre">lattice_2_lmpbox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/data.py#L197-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.lattice_2_lmpbox" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_2_lmpbox</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/data.py#L197-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.data.lattice_2_lmpbox" title="Link to this definition"></a></dt>
 <dd><p>Converts a lattice object to LammpsBox, and calculates the symmetry
 operation used.</p>
 <dl class="field-list simple">
@@ -945,7 +945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaseLammpsGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile:</span> <span class="pre">~pymatgen.io.lammps.inputs.LammpsInputFile</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data:</span> <span class="pre">~pymatgen.io.lammps.data.LammpsData</span> <span class="pre">|</span> <span class="pre">~pymatgen.io.lammps.data.CombinedData</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/generators.py#L34-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaseLammpsGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile:</span> <span class="pre">~pymatgen.io.lammps.inputs.LammpsInputFile</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data:</span> <span class="pre">~pymatgen.io.lammps.data.LammpsData</span> <span class="pre">|</span> <span class="pre">~pymatgen.io.lammps.data.CombinedData</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/generators.py#L34-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Base class to generate LAMMPS input sets.
 Uses template files for the input. The variables that can be changed
@@ -956,7 +956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 in the settings dictionary that you provide, e.g. <cite>{“nsteps”: 1000}</cite>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.template">
-<span class="sig-name descname"><span class="pre">template</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.template" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">template</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.template" title="Link to this definition"></a></dt>
 <dd><p>Path (string) to the template file used to create the InputFile for LAMMPS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -967,7 +967,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.calc_type" title="Link to this definition"></a></dt>
 <dd><p>Human-readable string used to briefly describe the type of computations performed by LAMMPS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -978,7 +978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.settings">
-<span class="sig-name descname"><span class="pre">settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">settings</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.settings" title="Link to this definition"></a></dt>
 <dd><p>Dictionary containing the values of the parameters to replace in the template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -989,7 +989,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages">
-<span class="sig-name descname"><span class="pre">keep_stages</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keep_stages</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.keep_stages" title="Link to this definition"></a></dt>
 <dd><p>If True, the string is formatted in a block structure with stage names</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1015,45 +1015,45 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lammps'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calc_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'lammps'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.data">
-<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.data" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="pymatgen.io.lammps.sets.LammpsInputSet"><span class="pre">LammpsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/generators.py#L67-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="pymatgen.io.lammps.sets.LammpsInputSet"><span class="pre">LammpsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/generators.py#L67-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate a LammpsInputSet from the structure/data, tailored to the template file.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile">
-<span class="sig-name descname"><span class="pre">inputfile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inputfile</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator.inputfile" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id1">
-<span class="sig-name descname"><span class="pre">keep_stages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keep_stages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id2">
-<span class="sig-name descname"><span class="pre">settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id3">
-<span class="sig-name descname"><span class="pre">template</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">template</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsMinimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'metal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dimension</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'p</span> <span class="pre">p</span> <span class="pre">p'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Unspecified</span> <span class="pre">force</span> <span class="pre">field!'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/generators.py#L84-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsMinimization</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'metal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'full'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dimension</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'p</span> <span class="pre">p</span> <span class="pre">p'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Unspecified</span> <span class="pre">force</span> <span class="pre">field!'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/generators.py#L84-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.lammps.generators.BaseLammpsGenerator" title="pymatgen.io.lammps.generators.BaseLammpsGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">BaseLammpsGenerator</span></code></a></p>
 <p>Generator that yields a LammpsInputSet tailored for minimizing the energy of a system by iteratively
 adjusting atom coordinates.
@@ -1095,37 +1095,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.atom_style">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.atom_style" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.atom_style" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘atom_style’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.boundary">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">boundary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.boundary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">boundary</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.boundary" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘boundary’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.dimension">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dimension</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.dimension" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dimension</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.dimension" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘dimension’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.force_field">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">force_field</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.force_field" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">force_field</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.force_field" title="Link to this definition"></a></dt>
 <dd><p>The details of the force field commands passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.read_data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.read_data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.read_data" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘read_data’ passed to the generator.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.generators.LammpsMinimization.units">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.units" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">units</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/generators.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.generators.LammpsMinimization.units" title="Link to this definition"></a></dt>
 <dd><p>The argument of the command ‘units’ passed to the generator.</p>
 </dd></dl>
 
@@ -1140,7 +1140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L46-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L46-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputFile</span></code></a></p>
 <p>LAMMPS input settings file such as <cite>in.lammps</cite>.
 Allows for LAMMPS input generation in line/stage wise manner. A stage
@@ -1171,7 +1171,7 @@ <h3>]<a class="headerlink" href="#id6" title="Link to this heading"></a></h3>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.add_commands">
-<span class="sig-name descname"><span class="pre">add_commands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L359-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_commands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_commands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L359-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_commands" title="Link to this definition"></a></dt>
 <dd><p>Method to add a LAMMPS commands and their arguments to a stage of
 the LammpsInputFile. The stage name should be provided: a default behavior
 is avoided here to avoid mistakes (e.g., the commands are added to the wrong stage).</p>
@@ -1220,7 +1220,7 @@ <h4>)<a class="headerlink" href="#id12" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.add_stage">
-<span class="sig-name descname"><span class="pre">add_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">after_stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L193-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">commands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">after_stage</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L193-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.add_stage" title="Link to this definition"></a></dt>
 <dd><p>Adds a new stage to the LammpsInputFile, either from a whole stage (dict) or
 from a stage_name and commands. Both ways are mutually exclusive.</p>
 <p class="rubric">Examples</p>
@@ -1310,7 +1310,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lmp_input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L455-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lmp_input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L455-L481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.append" title="Link to this definition"></a></dt>
 <dd><p>Appends a LammpsInputFile to another. The <cite>stages</cite> are merged,
 and the numbering of stages/comments is either kept the same or updated.</p>
 <dl class="field-list simple">
@@ -1322,7 +1322,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.contains_command">
-<span class="sig-name descname"><span class="pre">contains_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.contains_command" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">contains_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L137-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.contains_command" title="Link to this definition"></a></dt>
 <dd><p>Get whether a given command is present in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.</p>
 <dl class="field-list simple">
@@ -1343,7 +1343,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L611-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L611-L627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates an InputFile object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1362,7 +1362,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L533-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L533-L609"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Helper method to parse string representation of LammpsInputFile.
 If you created the input file by hand, there is no guarantee that the representation
 will be perfect as it is difficult to account for all the cosmetic changes you
@@ -1387,7 +1387,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.get_args">
-<span class="sig-name descname"><span class="pre">get_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L111-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_args" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L111-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_args" title="Link to this definition"></a></dt>
 <dd><p>Given a command, returns the corresponding arguments (or list of arguments) in the LammpsInputFile.
 A stage name can be given; in this case the search will happen only for this stage.
 If a stage name is not given, the command will be searched for through all of them.
@@ -1408,7 +1408,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L483-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L483-L518"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Generate and ² the string representation of the LammpsInputFile.
 Stages are separated by empty lines.
 The headers of the stages will be put in comments preceding each stage.
@@ -1433,7 +1433,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages">
-<span class="sig-name descname"><span class="pre">merge_stages</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L323-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_stages</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L323-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.merge_stages" title="Link to this definition"></a></dt>
 <dd><p>Merges multiple stages of a LammpsInputFile together.
 The merged stage will be at the same index as the first of the stages to be merged.
 The others will appear in the same order as provided in the list. Other non-merged stages will follow.</p>
@@ -1446,20 +1446,20 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.ncomments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncomments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.ncomments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncomments</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.ncomments" title="Link to this definition"></a></dt>
 <dd><p>The number of comments in the current LammpsInputFile. Includes the blocks of comments as well
 as inline comments (comment lines within blocks of LAMMPS commands).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.nstages">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nstages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.nstages" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nstages</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.nstages" title="Link to this definition"></a></dt>
 <dd><p>The number of stages in the current LammpsInputFile.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.remove_command">
-<span class="sig-name descname"><span class="pre">remove_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L413-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_command" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_command</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L413-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_command" title="Link to this definition"></a></dt>
 <dd><p>Removes a given command from a given stage. If no stage is given, removes all occurrences of the command.
 In case removing a command completely empties a stage, the choice whether to keep this stage in the
 LammpsInputFile is given by remove_empty_stages.</p>
@@ -1476,7 +1476,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage">
-<span class="sig-name descname"><span class="pre">remove_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L292-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L292-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.remove_stage" title="Link to this definition"></a></dt>
 <dd><p>Removes a whole stage from the LammpsInputFile.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1487,7 +1487,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage">
-<span class="sig-name descname"><span class="pre">rename_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L305-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rename_stage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">new_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L305-L321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.rename_stage" title="Link to this definition"></a></dt>
 <dd><p>Renames a stage <cite>stage_name</cite> from LammpsInputFile into <cite>new_name</cite>.
 First checks that the stage to rename is present, and that
 the new name is not already a stage name.</p>
@@ -1503,7 +1503,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.set_args">
-<span class="sig-name descname"><span class="pre">set_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">argument</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">how</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'all'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L150-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.set_args" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_args</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">argument</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stage_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">how</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'all'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L150-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.set_args" title="Link to this definition"></a></dt>
 <dd><p>Set the arguments for the given command to the given string.
 If the command is not found, nothing is done. Use LammpsInputFile.add_commands instead.
 If a stage name is specified, it will be replaced or set only for this stage.
@@ -1526,13 +1526,13 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.stages_names">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stages_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.stages_names" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">stages_names</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lammps/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.stages_names" title="Link to this definition"></a></dt>
 <dd><p>List of names for all the stages present in <cite>stages</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsInputFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L520-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_comments</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L520-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsInputFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write LAMMPS input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1551,7 +1551,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L844-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L844-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Examples for various simple LAMMPS runs with given simulation box,
 force field and a few more settings. Experienced LAMMPS users should
@@ -1576,7 +1576,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun.md">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsRun" title="pymatgen.io.lammps.inputs.LammpsRun"><span class="pre">LammpsRun</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L889-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.md" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_field</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsRun" title="pymatgen.io.lammps.inputs.LammpsRun"><span class="pre">LammpsRun</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L889-L921"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.md" title="Link to this definition"></a></dt>
 <dd><p>Example for a simple MD run based on template md.template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1596,7 +1596,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsRun.write_inputs">
-<span class="sig-name descname"><span class="pre">write_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L872-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.write_inputs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_inputs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L872-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsRun.write_inputs" title="Link to this definition"></a></dt>
 <dd><p>Write all input files (input script, and data if needed).
 Other supporting files are not handled at this moment.</p>
 <dl class="field-list simple">
@@ -1613,7 +1613,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsTemplateGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsTemplateGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L924-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsTemplateGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L924-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.template.TemplateInputGen" title="pymatgen.io.template.TemplateInputGen"><code class="xref py py-class docutils literal notranslate"><span class="pre">TemplateInputGen</span></code></a></p>
 <p>Create an InputSet object for a LAMMPS run based on a template file.
 The input script is constructed by substituting variables into placeholders
@@ -1626,7 +1626,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 See pymatgen.io.template.py for additional documentation of this method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/inputs.py#L937-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L937-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1655,7 +1655,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 files (log and dump).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsDump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">natoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L33-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsDump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">timestep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">natoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsBox" title="pymatgen.io.lammps.data.LammpsBox"><span class="pre">LammpsBox</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">DataFrame</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L33-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing dump data for a single snapshot.</p>
 <p>Base constructor.</p>
@@ -1671,13 +1671,13 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L89-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L89-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1690,7 +1690,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.LammpsDump.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L51-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L51-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.LammpsDump.from_str" title="Link to this definition"></a></dt>
 <dd><p>Constructor from string parsing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1703,7 +1703,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.parse_lammps_dumps">
-<span class="sig-name descname"><span class="pre">parse_lammps_dumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_pattern</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L101-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_dumps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_lammps_dumps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_pattern</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L101-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_dumps" title="Link to this definition"></a></dt>
 <dd><p>Generator that parses dump file(s).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1719,7 +1719,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.outputs.parse_lammps_log">
-<span class="sig-name descname"><span class="pre">parse_lammps_log</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log.lammps'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/outputs.py#L131-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_log" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_lammps_log</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'log.lammps'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/outputs.py#L131-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.outputs.parse_lammps_log" title="Link to this definition"></a></dt>
 <dd><p>Parses log file with focus on thermo data. Both one and multi line
 formats are supported. Any incomplete runs (no “Loop time” marker)
 will not be parsed.</p>
@@ -1748,7 +1748,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/sets.py#L34-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L34-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>Container class for all LAMMPS inputs. This class is intended to provide
 general functionality that can be customized to many purposes.
@@ -1774,9 +1774,9 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/sets.py#L77-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
-<dd><p>Construct a LammpsInputSet from a directory of two or more files.
-TODO: accept directories with only the input file, that should include the structure as well.</p>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L77-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
+<dd><p>Construct a LammpsInputSet from a directory of two or more files.</p>
+<p>TODO: accept directories with only the input file, that should include the structure as well.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1790,7 +1790,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/sets.py#L95-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L95-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.validate" title="Link to this definition"></a></dt>
 <dd><p>A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.
 Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
@@ -1804,7 +1804,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 <p>This module defines utility classes and functions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.LammpsRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps.in'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L430-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps.in'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lammps'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L430-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>LAMMPS wrapper.</p>
 <dl class="field-list simple">
@@ -1817,7 +1817,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.LammpsRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bytes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bytes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L449-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bytes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bytes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L449-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.LammpsRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write the input/data files and run LAMMPS.</p>
 </dd></dl>
 
@@ -1825,13 +1825,13 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L176-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L176-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Wrapper for the Packmol software that can be used to pack various types of
 molecules into a one single unit.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule">
-<span class="sig-name descname"><span class="pre">convert_obatoms_to_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">residue_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L351-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">convert_obatoms_to_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">residue_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L351-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.convert_obatoms_to_molecule" title="Link to this definition"></a></dt>
 <dd><p>Convert list of openbabel atoms to Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1850,7 +1850,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties">
-<span class="sig-name descname"><span class="pre">restore_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L396-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">restore_site_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ff_map'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L396-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.restore_site_properties" title="Link to this definition"></a></dt>
 <dd><p>Restore the site properties for the final packed molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1867,7 +1867,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L293-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_property</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L293-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write the input file to the scratch directory, run packmol and return
 the packed molecule to the current working directory.</p>
 <dl class="field-list simple">
@@ -1883,7 +1883,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.PackmolRunner.write_pdb">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_pdb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L321-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.write_pdb" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_pdb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L321-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.PackmolRunner.write_pdb" title="Link to this definition"></a></dt>
 <dd><p>Dump the molecule into pdb file with custom residue name and number.</p>
 </dd></dl>
 
@@ -1891,7 +1891,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.utils.Polymer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polymer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linear_chain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lammps/utils.py#L36-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.Polymer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Polymer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">s_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_monomer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_head</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">e_tail</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">link_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linear_chain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/utils.py#L36-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.utils.Polymer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Generate polymer chain via Random walk. At each position there are
 a total of 5 possible moves(excluding the previous direction).</p>
diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html
index 6b3b5b80d63..3a225589419 100644
--- a/docs/pymatgen.io.lobster.html
+++ b/docs/pymatgen.io.lobster.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.lobster package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.lobster package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -314,7 +314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L56-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">settingsdict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L56-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserDict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle and generate lobsterin files.
 Furthermore, it can also modify INCAR files for LOBSTER, generate KPOINTS files for fatband calculations in LOBSTER,
@@ -328,38 +328,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS">
-<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">AVAILABLE_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.AVAILABLE_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS">
-<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BOOLEAN_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'autorotate':</span> <span class="pre">'autoRotate',</span> <span class="pre">'bandwisespilling':</span> <span class="pre">'bandwiseSpilling',</span> <span class="pre">'bwdf':</span> <span class="pre">'BWDF',</span> <span class="pre">'bwdfcohp':</span> <span class="pre">'BWDFCOHP',</span> <span class="pre">'densityofenergy':</span> <span class="pre">'DensityOfEnergy',</span> <span class="pre">'donotignoreexcessivebands':</span> <span class="pre">'doNotIgnoreExcessiveBands',</span> <span class="pre">'donotorthogonalizebasis':</span> <span class="pre">'doNotOrthogonalizeBasis',</span> <span class="pre">'donotuseabsolutespilling':</span> <span class="pre">'doNotUseAbsoluteSpilling',</span> <span class="pre">'forceenergyrange':</span> <span class="pre">'forceEnergyRange',</span> <span class="pre">'forcev1hmatrix':</span> <span class="pre">'forceV1HMatrix',</span> <span class="pre">'kpointwisespilling':</span> <span class="pre">'kpointwiseSpilling',</span> <span class="pre">'loadprojectionfromfile':</span> <span class="pre">'loadProjectionFromFile',</span> <span class="pre">'lsodos':</span> <span class="pre">'LSODOS',</span> <span class="pre">'nofftforvisualization':</span> <span class="pre">'noFFTforVisualization',</span> <span class="pre">'nomemorymappedfiles':</span> <span class="pre">'noMemoryMappedFiles',</span> <span class="pre">'onlyreadvasprun.xml':</span> <span class="pre">'onlyReadVasprun.xml',</span> <span class="pre">'printlmosonatoms':</span> <span class="pre">'printLmosOnAtoms',</span> <span class="pre">'printtotalspilling':</span> <span class="pre">'printTotalSpilling',</span> <span class="pre">'rmsp':</span> <span class="pre">'RMSp',</span> <span class="pre">'saveprojectiontofile':</span> <span class="pre">'saveProjectionToFile',</span> <span class="pre">'skipcobi':</span> <span class="pre">'skipcobi',</span> <span class="pre">'skipcohp':</span> <span class="pre">'skipcohp',</span> <span class="pre">'skipcoop':</span> <span class="pre">'skipcoop',</span> <span class="pre">'skipdos':</span> <span class="pre">'skipdos',</span> <span class="pre">'skipgrosspopulation':</span> <span class="pre">'skipGrossPopulation',</span> <span class="pre">'skipmadelungenergy':</span> <span class="pre">'skipMadelungEnergy',</span> <span class="pre">'skippaworthonormalitytest':</span> <span class="pre">'skipPAWOrthonormalityTest',</span> <span class="pre">'skippopulationanalysis':</span> <span class="pre">'skipPopulationAnalysis',</span> <span class="pre">'skipprojection':</span> <span class="pre">'skipProjection',</span> <span class="pre">'skipreorthonormalization':</span> <span class="pre">'skipReOrthonormalization',</span> <span class="pre">'useoriginaltetrahedronmethod':</span> <span class="pre">'useOriginalTetrahedronMethod',</span> <span class="pre">'userecommendedbasisfunctions':</span> <span class="pre">'userecommendedbasisfunctions',</span> <span class="pre">'writebasisfunctions':</span> <span class="pre">'writeBasisFunctions',</span> <span class="pre">'writematricestofile':</span> <span class="pre">'writeMatricesToFile'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.BOOLEAN_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS">
-<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FLOAT_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisrotation':</span> <span class="pre">'basisRotation',</span> <span class="pre">'cohpendenergy':</span> <span class="pre">'COHPendEnergy',</span> <span class="pre">'cohpstartenergy':</span> <span class="pre">'COHPstartEnergy',</span> <span class="pre">'cohpsteps':</span> <span class="pre">'COHPSteps',</span> <span class="pre">'gaussiansmearingwidth':</span> <span class="pre">'gaussianSmearingWidth',</span> <span class="pre">'usedecimalplaces':</span> <span class="pre">'useDecimalPlaces'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.FLOAT_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS">
-<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">LIST_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisfunctions':</span> <span class="pre">'basisfunctions',</span> <span class="pre">'cobibetween':</span> <span class="pre">'cobiBetween',</span> <span class="pre">'cohpbetween':</span> <span class="pre">'cohpbetween',</span> <span class="pre">'createfatband':</span> <span class="pre">'createFatband',</span> <span class="pre">'customstoforatom':</span> <span class="pre">'customSTOforAtom'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.LIST_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS">
-<span class="sig-name descname"><span class="pre">STRING_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_KEYWORDS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'basisset':</span> <span class="pre">'basisSet',</span> <span class="pre">'cohpgenerator':</span> <span class="pre">'cohpGenerator',</span> <span class="pre">'ewaldsum':</span> <span class="pre">'EwaldSum',</span> <span class="pre">'kspacecohp':</span> <span class="pre">'kSpaceCOHP',</span> <span class="pre">'printlcaorealspacewavefunction':</span> <span class="pre">'printLCAORealSpaceWavefunction',</span> <span class="pre">'printpawrealspacewavefunction':</span> <span class="pre">'printPAWRealSpaceWavefunction',</span> <span class="pre">'realspacehamiltonian':</span> <span class="pre">'realspaceHamiltonian',</span> <span class="pre">'realspaceoverlap':</span> <span class="pre">'realspaceOverlap'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.STRING_KEYWORDS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L266-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L266-L271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L195-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L195-L238"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.diff" title="Link to this definition"></a></dt>
 <dd><p>Compare two Lobsterin and find which parameters are the same.
 Similar to the diff method of Incar.</p>
 <dl class="field-list simple">
@@ -377,7 +377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L273-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L273-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -390,7 +390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L568-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lobsterin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L568-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create Lobsterin from lobsterin file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -404,7 +404,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L383-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_all_possible_basis_functions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_min</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file_max</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L383-L420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_all_possible_basis_functions" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.get_basis">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L346-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_basis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L346-L381"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.get_basis" title="Link to this definition"></a></dt>
 <dd><p>Get the basis functions from given potcar_symbols, e.g., [“Fe_pv”, “Si”].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -447,7 +447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L655-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">standard_calculations_from_vasp_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">INCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POTCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Vasprun_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dict_for_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">option</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'standard'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L655-L844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.standard_calculations_from_vasp_files" title="Link to this definition"></a></dt>
 <dd><p>Generate lobsterin with standard settings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -479,7 +479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_INCAR">
-<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L310-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_INCAR</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">incar_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'INCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">further_settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L310-L344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_INCAR" title="Link to this definition"></a></dt>
 <dd><p>Write INCAR file. Will only make the run static, insert NBANDS,
 set ISYM=0, LWAVE=True and you have to check for the rest.</p>
 <dl class="field-list simple">
@@ -497,7 +497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L441-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_KPOINTS</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">KPOINTS_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">from_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">input_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Tuple3Ints</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(5,</span> <span class="pre">5,</span> <span class="pre">5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L441-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_KPOINTS" title="Link to this definition"></a></dt>
 <dd><p>Write a gamma-centered KPOINTS file for LOBSTER.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -519,7 +519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L422-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_POSCAR_with_standard_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">POSCAR_input</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">POSCAR_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L422-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_POSCAR_with_standard_primitive" title="Link to this definition"></a></dt>
 <dd><p>Write a POSCAR with the standard primitive cell.
 This is needed to arrive at the correct kpath.</p>
 <dl class="field-list simple">
@@ -535,7 +535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin">
-<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L240-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_lobsterin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'lobsterin'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwritedict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L240-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.Lobsterin.write_lobsterin" title="Link to this definition"></a></dt>
 <dd><p>Write a lobsterin file, and recover keys to Camel case.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -551,7 +551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.inputs.get_all_possible_basis_combinations">
-<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/inputs.py#L847-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_possible_basis_combinations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/inputs.py#L847-L888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.inputs.get_all_possible_basis_combinations" title="Link to this definition"></a></dt>
 <dd><p>Get all possible basis combinations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -583,7 +583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ICOHPNeighborsInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L1401-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ICOHPNeighborsInfo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">total_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_icohps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bonds</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">central_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L1401-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Tuple to represent information on relevant bonds
 :param total_icohp: sum of icohp values of neighbors to the selected sites [given by the id in structure]
@@ -606,37 +606,37 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of ICOHPNeighborsInfo(total_icohp, list_icohps, n_bonds, labels, atoms, central_isites)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms">
-<span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.atoms" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites">
-<span class="sig-name descname"><span class="pre">central_isites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">central_isites</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.central_isites" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 5</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels">
-<span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.labels" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps">
-<span class="sig-name descname"><span class="pre">list_icohps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_icohps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.list_icohps" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds">
-<span class="sig-name descname"><span class="pre">n_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n_bonds</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.n_bonds" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp">
-<span class="sig-name descname"><span class="pre">total_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_icohp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.ICOHPNeighborsInfo.total_icohp" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -644,7 +644,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterLightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L1262-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterLightStructureEnvironments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strategy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordination_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_nbs_sites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors_sets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_origin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L1262-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.chemenv.coordination_environments.html#pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments" title="pymatgen.analysis.chemenv.coordination_environments.structure_environments.LightStructureEnvironments"><code class="xref py py-class docutils literal notranslate"><span class="pre">LightStructureEnvironments</span></code></a></p>
 <p>Store LightStructureEnvironments based on Lobster outputs.</p>
 <p>Constructor for the LightStructureEnvironments object.</p>
@@ -664,7 +664,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L1373-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L1373-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Bson-serializable dict representation of the LightStructureEnvironments object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -675,7 +675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Lobster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_ce_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_permutation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighsite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighisite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L1265-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Lobster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_ce_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_csm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_permutation</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighsite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_neighisite</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L1265-L1366"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.from_Lobster" title="Link to this definition"></a></dt>
 <dd><p>Will set up a LightStructureEnvironments from Lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -697,7 +697,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">uniquely_determines_coordination_environments</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterLightStructureEnvironments.uniquely_determines_coordination_environments" title="Link to this definition"></a></dt>
 <dd><p>True if the coordination environments are uniquely determined.</p>
 </dd></dl>
 
@@ -705,7 +705,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterNeighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOHPLIST.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><span class="pre">Icohplist</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perc_strength_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_from_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><span class="pre">Charge</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Mulliken'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adapt_extremum_to_add_cond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_additional_data_sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOOP'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOBI'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L54-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterNeighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOHPLIST.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Icohplist" title="pymatgen.io.lobster.outputs.Icohplist"><span class="pre">Icohplist</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limits</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">additional_condition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perc_strength_icohp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">noise_cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">valences_from_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lobster.outputs.Charge" title="pymatgen.io.lobster.outputs.Charge"><span class="pre">Charge</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Mulliken'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">adapt_extremum_to_add_cond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">add_additional_data_sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOOP'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">id_blist_sg2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ICOBI'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L54-L1259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This class combines capabilities from LocalEnv and ChemEnv to determine coordination environments based on
 bonding analysis.</p>
@@ -752,7 +752,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anion_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">anion_types</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.anion_types" title="Link to this definition"></a></dt>
 <dd><p>The types of anions present in crystal structure as a set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -766,12 +766,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types">
-<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_cohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L488-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_cohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L488-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_cohps_to_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get info about the cohps (coops or cobis) as a summed cohp object and a label
 from all sites mentioned in isites with neighbors.</p>
 <dl class="field-list simple">
@@ -801,7 +801,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_icohps_between_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L614-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_icohps_between_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L614-L707"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_between_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get infos about interactions between neighbors of a certain atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -818,7 +818,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors">
-<span class="sig-name descname"><span class="pre">get_info_icohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L388-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_info_icohps_to_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L388-L428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_info_icohps_to_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get information on the icohps of neighbors for certain sites as identified by their site id.
 This is useful for plotting the relevant cohps of a site in the structure.
 (could be ICOOPLIST.lobster or ICOHPLIST.lobster or ICOBILIST.lobster)</p>
@@ -837,7 +837,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment">
-<span class="sig-name descname"><span class="pre">get_light_structure_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_cation_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L283-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_light_structure_environment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">only_cation_environments</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_indices</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L283-L386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_light_structure_environment" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterLightStructureEnvironments object
 if the structure only contains coordination environments smaller 13.</p>
 <dl class="field-list simple">
@@ -855,7 +855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L256-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L256-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -884,13 +884,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecules_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.molecules_allowed" title="Link to this definition"></a></dt>
 <dd><p>Whether this NearNeighbors class can be used with Molecule objects?</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors">
-<span class="sig-name descname"><span class="pre">plot_cohps_of_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(-10,</span> <span class="pre">6)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/lobsterenv.py#L430-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_cohps_of_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_to_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'COHPCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">obj_cohpcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.cohp.CompleteCohp" title="pymatgen.electronic_structure.cohp.CompleteCohp"><span class="pre">CompleteCohp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">onlycation_isites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">only_bonds_to</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">per_bond</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">summed_spin_channels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(-10,</span> <span class="pre">6)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/lobsterenv.py#L430-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.plot_cohps_of_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Will plot summed cohps or cobis or coops
 (please be careful in the spin polarized case (plots might overlap (exactly!)).</p>
 <dl class="field-list simple">
@@ -917,7 +917,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures_allowed</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/lobsterenv.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.structures_allowed" title="Link to this definition"></a></dt>
 <dd><p>Whether this NearNeighbors class can be used with Structure objects?</p>
 </dd></dl>
 
@@ -935,7 +935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1422-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1420-L1569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in bandOverlaps.lobster files. These files are not created during every Lobster run.
 .. attribute:: band_overlaps_dict</p>
@@ -952,7 +952,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation">
-<span class="sig-name descname"><span class="pre">max_deviation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_deviation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.max_deviation" title="Link to this definition"></a></dt>
 <dd><p>A list of floats describing the maximal deviation for each problematic kpoint.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -979,12 +979,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bandoverlapsdict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">bandoverlapsdict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.bandoverlapsdict" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
-<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1521-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1519-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
 <dd><p>Will check if the deviation from the ideal bandoverlap of all occupied bands
 is smaller or equal to limit_deviation.</p>
 <dl class="field-list simple">
@@ -1004,7 +1004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
-<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1509-L1519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1507-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
 <dd><p>Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1020,12 +1020,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L779-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L785-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read CHARGE files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.atomlist">
-<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.atomlist" title="Link to this definition"></a></dt>
 <dd><p>List of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1036,7 +1036,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.types">
-<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.types" title="Link to this definition"></a></dt>
 <dd><p>List of types of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1047,7 +1047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.mulliken">
-<span class="sig-name descname"><span class="pre">mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.mulliken" title="Link to this definition"></a></dt>
 <dd><p>List of Mulliken charges of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1058,7 +1058,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.loewdin">
-<span class="sig-name descname"><span class="pre">loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.loewdin" title="Link to this definition"></a></dt>
 <dd><p>List of Loewdin charges of atoms in CHARGE.Loewdin.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1069,7 +1069,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.num_atoms">
-<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.num_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in CHARGE.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1081,7 +1081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> – filename for the CHARGE file, typically “CHARGE.lobster”.</p></li>
+<li><p><strong>filename</strong> – The CHARGE file, typically “CHARGE.lobster”.</p></li>
 <li><p><strong>num_atoms</strong> – number of atoms in the structure</p></li>
 <li><p><strong>atomlist</strong> – list of atoms in the structure</p></li>
 <li><p><strong>types</strong> – list of unique species in the structure</p></li>
@@ -1092,17 +1092,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
-<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L829-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L835-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1118,12 +1118,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L54-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L55-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COHPCAR/COOPCAR/COBICAR files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.cohp_data">
-<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cohp_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.cohp_data" title="Link to this definition"></a></dt>
 <dd><p>A dictionary containing the COHP data of the form:
 {bond: {“COHP”: {Spin.up: cohps, Spin.down:cohps},</p>
 <blockquote>
@@ -1141,7 +1141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.efermi" title="Link to this definition"></a></dt>
 <dd><p>The Fermi energy in eV.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1152,7 +1152,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.energies" title="Link to this definition"></a></dt>
 <dd><p>Sequence of energies in eV. Note that LOBSTER shifts the energies
 so that the Fermi energy is at zero.</p>
 <dl class="field-list simple">
@@ -1164,7 +1164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1175,7 +1175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar.orb_cohp">
-<span class="sig-name descname"><span class="pre">orb_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orb_cohp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar.orb_cohp" title="Link to this definition"></a></dt>
 <dd><p>A dictionary containing the orbital-resolved COHPs of the form:
 orb_cohp[label] = {bond_data[“orb_label”]: {</p>
 <blockquote>
@@ -1211,13 +1211,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L628-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L634-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Deal with Lobster’s projected DOS and local projected DOS.
 The beforehand quantum-chemical calculation was performed with VASP.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.completedos">
-<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">completedos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.completedos" title="Link to this definition"></a></dt>
 <dd><p>LobsterCompleteDos Object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1228,7 +1228,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.pdos" title="Link to this definition"></a></dt>
 <dd><p>List of Dict including numpy arrays with pdos. Access as
 pdos[atomindex][‘orbitalstring’][‘Spin.up/Spin.down’].</p>
 <dl class="field-list simple">
@@ -1240,7 +1240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdos" title="Link to this definition"></a></dt>
 <dd><p>Dos Object of the total density of states.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1251,7 +1251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.energies">
-<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.energies" title="Link to this definition"></a></dt>
 <dd><p>Numpy array of the energies at which the DOS was calculated
 (in eV, relative to Efermi).</p>
 <dl class="field-list simple">
@@ -1263,7 +1263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.tdensities">
-<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.tdensities" title="Link to this definition"></a></dt>
 <dd><p>tdensities[Spin.up]: numpy array of the total density of states for
 the Spin.up contribution at each of the energies. tdensities[Spin.down]: numpy array
 of the total density of states for the Spin.down contribution at each of the energies.
@@ -1277,7 +1277,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.itdensities">
-<span class="sig-name descname"><span class="pre">itdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">itdensities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.itdensities" title="Link to this definition"></a></dt>
 <dd><p>itdensities[Spin.up]: numpy array of the total density of states for
 the Spin.up contribution at each of the energies. itdensities[Spin.down]: numpy array
 of the total density of states for the Spin.down contribution at each of the energies.
@@ -1291,7 +1291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean. Tells if the system is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1303,7 +1303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>doscar</strong> – DOSCAR filename, typically “DOSCAR.lobster”</p></li>
+<li><p><strong>doscar</strong> – DOSCAR file, typically “DOSCAR.lobster”</p></li>
 <li><p><strong>structure_file</strong> – for vasp, this is typically “POSCAR”</p></li>
 <li><p><strong>structure</strong> – instead of a structure file, the structure can be given
 directly. structure_file will be preferred.</p></li>
@@ -1312,43 +1312,43 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">completedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="pymatgen.electronic_structure.dos.LobsterCompleteDos"><span class="pre">LobsterCompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>LobsterCompleteDos</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Energies</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Whether run is spin polarized.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">itdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>integrated total densities as a np.ndarray</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Projected DOS</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id5">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdensities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd><p>total densities as a np.ndarray</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id6">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd><p>Total DOS</p>
 </dd></dl>
 
@@ -1356,12 +1356,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1190-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1188-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read in FATBAND_x_y.lobster files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy read in from vasprun.xml.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1372,7 +1372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.eigenvals">
-<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Eigenvalues as a dictionary of numpy arrays of shape (nbands, nkpoints).
 The first index of the array refers to the band and the second to the index of the kpoint.
 The kpoints are ordered according to the order of the kpoints_array attribute.
@@ -1386,7 +1386,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean that tells you whether this was a spin-polarized calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1397,7 +1397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.kpoints_array">
-<span class="sig-name descname"><span class="pre">kpoints_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_array</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.kpoints_array" title="Link to this definition"></a></dt>
 <dd><p>List of kpoints as numpy arrays, in frac_coords of the given
 lattice by default.</p>
 <dl class="field-list simple">
@@ -1409,7 +1409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.label_dict">
-<span class="sig-name descname"><span class="pre">label_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.label_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label_dict</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.label_dict" title="Link to this definition"></a></dt>
 <dd><p>Dictionary that links a kpoint (in frac coords or Cartesian
 coordinates depending on the coords attribute) to a label.</p>
 <dl class="field-list simple">
@@ -1421,7 +1421,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.lattice">
-<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.lattice" title="Link to this definition"></a></dt>
 <dd><p>Lattice object of reciprocal lattice as read in from vasprun.xml.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1432,7 +1432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands used in the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1443,7 +1443,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.p_eigenvals">
-<span class="sig-name descname"><span class="pre">p_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">p_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.p_eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Dictionary of orbital projections as {spin: array of dict}.
 The indices of the array are [band_index, kpoint_index].
 The dict is then built the following way: {“string of element”: “string of orbital as read in
@@ -1457,7 +1457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure read in from Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1471,8 +1471,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>filenames</strong> (<em>list</em><em> or </em><em>string</em>) – can be a list of file names or a path to a folder from which all
 “FATBAND_*” files will be read</p></li>
-<li><p><strong>kpoints_file</strong> (<em>str</em>) – KPOINTS file for bandstructure calculation, typically “KPOINTS”.</p></li>
-<li><p><strong>vasprun_file</strong> (<em>str</em>) – Corresponding vasprun file.
+<li><p><strong>kpoints_file</strong> (<em>PathLike</em>) – KPOINTS file for bandstructure calculation, typically “KPOINTS”.</p></li>
+<li><p><strong>vasprun_file</strong> (<em>PathLike</em>) – Corresponding vasprun file.
 Instead, the Fermi energy from the DFT run can be provided. Then,
 this value should be set to None.</p></li>
 <li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
@@ -1482,7 +1482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
-<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1409-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1407-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.</p>
 </dd></dl>
 
@@ -1490,12 +1490,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1574-L1638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1572-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in GROSSPOP.lobster files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop">
-<span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">list_dict_grosspop</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.list_dict_grosspop" title="Link to this definition"></a></dt>
 <dd><p>List of dictionaries
 including all information about the grosspopulations. Each dictionary contains the following keys:
 - ‘element’: The element symbol of the atom.
@@ -1528,7 +1528,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
-<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1617-L1638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1615-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1544,12 +1544,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L327-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L328-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read ICOHPLIST/ICOOPLIST files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.are_coops">
-<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_coops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.are_coops" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the object is consisting of COOPs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1560,7 +1560,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1571,7 +1571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.Icohplist">
-<span class="sig-name descname"><span class="pre">Icohplist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Icohplist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.Icohplist" title="Link to this definition"></a></dt>
 <dd><p>Dict containing the
 listfile data of the form: {</p>
 <blockquote>
@@ -1589,7 +1589,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.IcohpCollection">
-<span class="sig-name descname"><span class="pre">IcohpCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">IcohpCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.IcohpCollection" title="Link to this definition"></a></dt>
 <dd><p>IcohpCollection Object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1614,13 +1614,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohpcollection">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohpcollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohpcollection" title="Link to this definition"></a></dt>
 <dd><p>The IcohpCollection object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist.icohplist">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">icohplist</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist.icohplist" title="Link to this definition"></a></dt>
 <dd><p>The ICOHP list compatible with older version of this class.</p>
 </dd></dl>
 
@@ -1628,7 +1628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L2021-L2164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L2019-L2162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).</p>
 <dl class="py attribute">
@@ -1638,7 +1638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.onsite_energies">
-<span class="sig-name descname"><span class="pre">onsite_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">onsite_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_energies" title="Link to this definition"></a></dt>
 <dd><p>List real part of onsite energies from the matrices each k-point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1649,7 +1649,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_energies">
-<span class="sig-name descname"><span class="pre">average_onsite_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_onsite_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_energies" title="Link to this definition"></a></dt>
 <dd><p>dict with average onsite elements energies for all k-points with keys as
 basis used in the LOBSTER computation (uses only real part of matrix).</p>
 <dl class="field-list simple">
@@ -1661,7 +1661,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.hamilton_matrices">
-<span class="sig-name descname"><span class="pre">hamilton_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.hamilton_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hamilton_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.hamilton_matrices" title="Link to this definition"></a></dt>
 <dd><p>dict with the complex hamilton matrix
 at each k-point with k-point and spin as keys</p>
 <dl class="field-list simple">
@@ -1678,7 +1678,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.onsite_coefficients">
-<span class="sig-name descname"><span class="pre">onsite_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_coefficients" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">onsite_coefficients</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_coefficients" title="Link to this definition"></a></dt>
 <dd><p>List real part of onsite coefficients from the matrices each k-point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1689,7 +1689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_coefficient">
-<span class="sig-name descname"><span class="pre">average_onsite_coefficient</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_coefficient" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_onsite_coefficient</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_coefficient" title="Link to this definition"></a></dt>
 <dd><p>dict with average onsite elements coefficients for all k-points with keys as
 basis used in the LOBSTER computation (uses only real part of matrix).</p>
 <dl class="field-list simple">
@@ -1701,7 +1701,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.coefficient_matrices">
-<span class="sig-name descname"><span class="pre">coefficient_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.coefficient_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coefficient_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.coefficient_matrices" title="Link to this definition"></a></dt>
 <dd><p>dict with the coefficients matrix
 at each k-point with k-point and spin as keys</p>
 <dl class="field-list simple">
@@ -1718,7 +1718,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.onsite_transfer">
-<span class="sig-name descname"><span class="pre">onsite_transfer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">onsite_transfer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_transfer" title="Link to this definition"></a></dt>
 <dd><p>List real part of onsite transfer coefficients from the matrices at each
 k-point.</p>
 <dl class="field-list simple">
@@ -1730,7 +1730,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_transfer">
-<span class="sig-name descname"><span class="pre">average_onsite_transfer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_onsite_transfer</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_transfer" title="Link to this definition"></a></dt>
 <dd><p>dict with average onsite elements transfer coefficients for all k-points with
 keys as basis used in the LOBSTER computation (uses only real part of matrix).</p>
 <dl class="field-list simple">
@@ -1742,7 +1742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.transfer_matrices">
-<span class="sig-name descname"><span class="pre">transfer_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.transfer_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transfer_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.transfer_matrices" title="Link to this definition"></a></dt>
 <dd><p>dict with the coefficients matrix at
 each k-point with k-point and spin as keys</p>
 <dl class="field-list simple">
@@ -1759,7 +1759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.onsite_overlaps">
-<span class="sig-name descname"><span class="pre">onsite_overlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_overlaps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">onsite_overlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.onsite_overlaps" title="Link to this definition"></a></dt>
 <dd><p>List real part of onsite overlaps from the matrices each k-point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1770,7 +1770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_overlaps">
-<span class="sig-name descname"><span class="pre">average_onsite_overlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_overlaps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_onsite_overlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.average_onsite_overlaps" title="Link to this definition"></a></dt>
 <dd><p>dict with average onsite elements overlaps for all k-points with keys as
 basis used in the LOBSTER computation (uses only real part of matrix).</p>
 <dl class="field-list simple">
@@ -1782,7 +1782,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices.overlap_matrices">
-<span class="sig-name descname"><span class="pre">overlap_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.overlap_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">overlap_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices.overlap_matrices" title="Link to this definition"></a></dt>
 <dd><p>dict with the overlap matrix at
 each k-point with k-point as keys</p>
 <dl class="field-list simple">
@@ -1805,12 +1805,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L855-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L861-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in the lobsterout and evaluate the spilling, save the basis, save warnings, save infos.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_functions">
-<span class="sig-name descname"><span class="pre">basis_functions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_functions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_functions" title="Link to this definition"></a></dt>
 <dd><p>List of basis functions that were used in lobster run as strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1821,7 +1821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.basis_type">
-<span class="sig-name descname"><span class="pre">basis_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">basis_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.basis_type" title="Link to this definition"></a></dt>
 <dd><p>List of basis type that were used in lobster run as strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1832,7 +1832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.charge_spilling">
-<span class="sig-name descname"><span class="pre">charge_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.charge_spilling" title="Link to this definition"></a></dt>
 <dd><p>List of charge spilling (first entry: result for spin 1,
 second entry: result for spin 2 or not present).</p>
 <dl class="field-list simple">
@@ -1844,7 +1844,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.dft_program">
-<span class="sig-name descname"><span class="pre">dft_program</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dft_program</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.dft_program" title="Link to this definition"></a></dt>
 <dd><p>String representing the DFT program used for the calculation of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1855,7 +1855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.elements">
-<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elements</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.elements" title="Link to this definition"></a></dt>
 <dd><p>List of strings of elements that were present in lobster calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1866,7 +1866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_charge">
-<span class="sig-name descname"><span class="pre">has_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_charge" title="Link to this definition"></a></dt>
 <dd><p>Whether CHARGE.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1877,7 +1877,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar">
-<span class="sig-name descname"><span class="pre">has_cohpcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_cohpcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Whether COHPCAR.lobster and ICOHPLIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1888,7 +1888,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_madelung">
-<span class="sig-name descname"><span class="pre">has_madelung</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_madelung</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_madelung" title="Link to this definition"></a></dt>
 <dd><p>Whether SitePotentials.lobster and MadelungEnergies.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1899,7 +1899,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_coopcar">
-<span class="sig-name descname"><span class="pre">has_coopcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_coopcar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_coopcar" title="Link to this definition"></a></dt>
 <dd><p>Whether COOPCAR.lobster and ICOOPLIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1910,7 +1910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_cobicar">
-<span class="sig-name descname"><span class="pre">has_cobicar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_cobicar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_cobicar" title="Link to this definition"></a></dt>
 <dd><p>Whether COBICAR.lobster and ICOBILIST.lobster are present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1921,7 +1921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_doscar">
-<span class="sig-name descname"><span class="pre">has_doscar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_doscar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar" title="Link to this definition"></a></dt>
 <dd><p>Whether DOSCAR.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1932,7 +1932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso">
-<span class="sig-name descname"><span class="pre">has_doscar_lso</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_doscar_lso</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_doscar_lso" title="Link to this definition"></a></dt>
 <dd><p>Whether DOSCAR.LSO.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1943,7 +1943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_projection">
-<span class="sig-name descname"><span class="pre">has_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_projection" title="Link to this definition"></a></dt>
 <dd><p>Whether projectionData.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1954,7 +1954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps">
-<span class="sig-name descname"><span class="pre">has_bandoverlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_bandoverlaps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Whether bandOverlaps.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1965,7 +1965,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies">
-<span class="sig-name descname"><span class="pre">has_density_of_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_density_of_energies</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_density_of_energies" title="Link to this definition"></a></dt>
 <dd><p>Whether DensityOfEnergy.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1976,7 +1976,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_fatbands">
-<span class="sig-name descname"><span class="pre">has_fatbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_fatbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_fatbands" title="Link to this definition"></a></dt>
 <dd><p>Whether fatband calculation was performed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1987,7 +1987,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation">
-<span class="sig-name descname"><span class="pre">has_grosspopulation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_grosspopulation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.has_grosspopulation" title="Link to this definition"></a></dt>
 <dd><p>Whether GROSSPOP.lobster is present.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1998,7 +1998,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_lines">
-<span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_lines" title="Link to this definition"></a></dt>
 <dd><p>String with additional infos on the run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2009,7 +2009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization">
-<span class="sig-name descname"><span class="pre">info_orthonormalization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">info_orthonormalization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.info_orthonormalization" title="Link to this definition"></a></dt>
 <dd><p>String with infos on orthonormalization.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2020,7 +2020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection">
-<span class="sig-name descname"><span class="pre">is_restart_from_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_restart_from_projection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.is_restart_from_projection" title="Link to this definition"></a></dt>
 <dd><p>Boolean that indicates that calculation was restarted
 from existing projection file.</p>
 <dl class="field-list simple">
@@ -2032,7 +2032,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.lobster_version">
-<span class="sig-name descname"><span class="pre">lobster_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lobster_version</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.lobster_version" title="Link to this definition"></a></dt>
 <dd><p>String that indicates Lobster version.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2043,7 +2043,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.number_of_spins">
-<span class="sig-name descname"><span class="pre">number_of_spins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_spins</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_spins" title="Link to this definition"></a></dt>
 <dd><p>Integer indicating the number of spins.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2054,7 +2054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.number_of_threads">
-<span class="sig-name descname"><span class="pre">number_of_threads</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">number_of_threads</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.number_of_threads" title="Link to this definition"></a></dt>
 <dd><p>Integer that indicates how many threads were used.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2065,7 +2065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.timing">
-<span class="sig-name descname"><span class="pre">timing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.timing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">timing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.timing" title="Link to this definition"></a></dt>
 <dd><p>Dictionary with infos on timing.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2076,7 +2076,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.total_spilling">
-<span class="sig-name descname"><span class="pre">total_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_spilling</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.total_spilling" title="Link to this definition"></a></dt>
 <dd><p>List of values indicating the total spilling for spin
 channel 1 (and spin channel 2).</p>
 <dl class="field-list simple">
@@ -2088,7 +2088,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.warning_lines">
-<span class="sig-name descname"><span class="pre">warning_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">warning_lines</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.warning_lines" title="Link to this definition"></a></dt>
 <dd><p>String with all warnings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2100,20 +2100,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> – filename of lobsterout.</p></li>
+<li><p><strong>filename</strong> – The lobsterout file.</p></li>
 <li><p><strong>**kwargs</strong> – dict to initialize Lobsterout instance</p></li>
 </ul>
 </dd>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1047-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1045-L1051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
-<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1008-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1014-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
 <dd><p>Get the LobsterDict with all the information stored in lobsterout.</p>
 </dd></dl>
 
@@ -2121,12 +2121,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1802-L1854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1800-L1852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read MadelungEnergies.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken">
-<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Float that gives the Madelung energy based on the Mulliken approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2137,7 +2137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin">
-<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_loewdin" title="Link to this definition"></a></dt>
 <dd><p>Float that gives the Madelung energy based on the Loewdin approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2148,7 +2148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting">
-<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.ewald_splitting" title="Link to this definition"></a></dt>
 <dd><p>Ewald splitting parameter to compute SitePotentials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2164,24 +2164,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L529-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L530-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized">
-<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_spin_polarized</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.is_spin_polarized" title="Link to this definition"></a></dt>
 <dd><p>Boolean to indicate if the calculation is spin polarized.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2192,7 +2192,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.NciCobiList">
-<span class="sig-name descname"><span class="pre">NciCobiList</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">NciCobiList</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>Dict containing the listfile data of the form:</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2209,6 +2209,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 “interaction_type”: type of the multi-center interaction</p>
 </dd></dl>
 
+<p>LOBSTER &lt; 4.1.0: no COBI/ICOBI/NcICOBI</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Name of the NcICOBILIST file.</p>
@@ -2216,7 +2217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncicobi_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ncicobi_list</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList.ncicobi_list" title="Link to this definition"></a></dt>
 <dd><p>ncicobilist.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2229,12 +2230,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1857-L1979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1855-L1977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read SitePotentials.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.atomlist">
-<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomlist</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.atomlist" title="Link to this definition"></a></dt>
 <dd><p>List of atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2245,7 +2246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.types">
-<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">types</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.types" title="Link to this definition"></a></dt>
 <dd><p>List of types of atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2256,7 +2257,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.num_atoms">
-<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">num_atoms</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.num_atoms" title="Link to this definition"></a></dt>
 <dd><p>Number of atoms in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2267,7 +2268,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken">
-<span class="sig-name descname"><span class="pre">sitepotentials_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sitepotentials_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_mulliken" title="Link to this definition"></a></dt>
 <dd><p>List of Mulliken potentials of sites in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2278,7 +2279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin">
-<span class="sig-name descname"><span class="pre">sitepotentials_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sitepotentials_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_loewdin" title="Link to this definition"></a></dt>
 <dd><p>List of Loewdin potentials of sites in SitePotentials.lobster.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2289,7 +2290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken">
-<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_mulliken" title="Link to this definition"></a></dt>
 <dd><p>Float that gives the Madelung energy based on the Mulliken approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2300,7 +2301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin">
-<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">madelungenergies_loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_loewdin" title="Link to this definition"></a></dt>
 <dd><p>Float that gives the Madelung energy based on the Loewdin approach.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2311,7 +2312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.ewald_splitting">
-<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ewald_splitting</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.ewald_splitting" title="Link to this definition"></a></dt>
 <dd><p>Ewald Splitting parameter to compute SitePotentials.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2337,7 +2338,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
-<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1927-L1943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1925-L1941"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2351,34 +2352,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">madelungenergies_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.madelungenergies_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Loewdin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Loewdin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sitepotentials_Mulliken</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.sitepotentials_Mulliken" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1641-L1798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1639-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read in wave function files from Lobster and transfer them into an object of the type VolumetricData.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.grid">
-<span class="sig-name descname"><span class="pre">grid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.grid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">grid</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.grid" title="Link to this definition"></a></dt>
 <dd><p>Grid for the wave function [Nx+1,Ny+1,Nz+1].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2389,7 +2390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.points">
-<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">points</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.points" title="Link to this definition"></a></dt>
 <dd><p>List of points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2400,7 +2401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.real">
-<span class="sig-name descname"><span class="pre">real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.real" title="Link to this definition"></a></dt>
 <dd><p>List of real part of wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2411,7 +2412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.imaginary">
-<span class="sig-name descname"><span class="pre">imaginary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">imaginary</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.imaginary" title="Link to this definition"></a></dt>
 <dd><p>List of imaginary part of wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2422,7 +2423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.distance">
-<span class="sig-name descname"><span class="pre">distance</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">distance</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/lobster/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.distance" title="Link to this definition"></a></dt>
 <dd><p>List of distance to first point in wave function file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2441,7 +2442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1762-L1771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1760-L1769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2452,7 +2453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1751-L1760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1749-L1758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2463,7 +2464,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1740-L1749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1738-L1747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the real part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2474,7 +2475,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
-<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1685-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1683-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
 <dd><p>Will create the VolumetricData Objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2488,7 +2489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1773-L1798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1771-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
 <dd><p>Will save the wavefunction in a file format that can be read by VESTA
 This will only work if the wavefunction from lobster was constructed with:
 “printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0 coordinates 1.0 1.0 1.0 box bandlist 1 2 3 4
@@ -2508,7 +2509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
-<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/lobster/outputs.py#L1982-L2018"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1980-L2016"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>orbs</strong> – list of two or more str, e.g. [“2p_x”, “3s”].</p>
diff --git a/docs/pymatgen.io.pwmat.html b/docs/pymatgen.io.pwmat.html
index c9b7c784dd3..56873ac14e5 100644
--- a/docs/pymatgen.io.pwmat.html
+++ b/docs/pymatgen.io.pwmat.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.pwmat package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.pwmat package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -178,7 +178,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-pwmat-inputs-module"></span><h2>pymatgen.io.pwmat.inputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.inputs" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L94-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L94-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
 <p>Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms</p>
 <p>Initialization function</p>
@@ -188,7 +188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_coords">
-<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L145-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L145-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the fractional coordinates in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -202,7 +202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L115-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L115-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Return the lattice of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -216,7 +216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms">
-<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L166-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L166-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Return the magenetic moments of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -230,13 +230,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms">
-<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L110-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L110-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Return the number of atoms in the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractor.get_types">
-<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L131-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L131-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractor.get_types" title="Link to this definition"></a></dt>
 <dd><p>Return the atomic number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -252,36 +252,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractorBase</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L70-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACExtractorBase</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L70-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L85-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L85-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Get fractional coordinates of atoms in structure defined by atom.config file</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Get the lattice of structure defined by atom.config file</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L89-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Get atomic magmoms of atoms in structure defined by atom.config file</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L73-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L73-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get the number of atoms in structure defined by atom.config file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACExtractorBase.get_types">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L81-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L81-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACExtractorBase.get_types" title="Link to this definition"></a></dt>
 <dd><p>Get atomic number of atoms in structure defined by atom.config file</p>
 </dd></dl>
 
@@ -289,7 +289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACstrExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_config_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L192-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ACstrExtractor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_config_str</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L192-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.pwmat.inputs.ACExtractorBase" title="pymatgen.io.pwmat.inputs.ACExtractorBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">ACExtractorBase</span></code></a></p>
 <p>Extract information from atom.config file. You can get str by slicing the MOVEMENT.</p>
 <p>Initialization function.</p>
@@ -300,7 +300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies">
-<span class="sig-name descname"><span class="pre">get_atom_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L292-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_energies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L292-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_energies" title="Link to this definition"></a></dt>
 <dd><p>Return the energies of individual atoms in material system.</p>
 <p>When turning on <cite>ENERGY DEPOSITION</cite>, PWmat will output energy per atom.</p>
 <dl class="field-list simple">
@@ -315,7 +315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces">
-<span class="sig-name descname"><span class="pre">get_atom_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L314-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_forces</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L314-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_atom_forces" title="Link to this definition"></a></dt>
 <dd><p>Return the force on atoms in material system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -329,7 +329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords">
-<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_coords</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L241-L255"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_coords" title="Link to this definition"></a></dt>
 <dd><p>Return the fractional coordinate of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -343,7 +343,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot">
-<span class="sig-name descname"><span class="pre">get_e_tot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L276-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_e_tot</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L276-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_e_tot" title="Link to this definition"></a></dt>
 <dd><p>Return the total energy of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -357,7 +357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice">
-<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L213-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L213-L227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_lattice" title="Link to this definition"></a></dt>
 <dd><p>Return the lattice of structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -371,7 +371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms">
-<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L257-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magmoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L257-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_magmoms" title="Link to this definition"></a></dt>
 <dd><p>Return the magnetic moments of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -385,7 +385,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms">
-<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L205-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L205-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_n_atoms" title="Link to this definition"></a></dt>
 <dd><p>Return the number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -399,7 +399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_types">
-<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L229-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L229-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_types" title="Link to this definition"></a></dt>
 <dd><p>Return the atomic number of atoms in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -413,7 +413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial">
-<span class="sig-name descname"><span class="pre">get_virial</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L328-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_virial</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L328-L352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ACstrExtractor.get_virial" title="Link to this definition"></a></dt>
 <dd><p>Return the virial tensor of material system.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L355-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AtomConfig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L355-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data in a atom.config or final.config file.</p>
 <p>Initialization function.</p>
@@ -444,7 +444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L468-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L468-L478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>dict</p>
@@ -454,7 +454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L420-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L420-L430"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a AtomConfig object from a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -468,7 +468,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L406-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L406-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_file" title="Link to this definition"></a></dt>
 <dd><p>Get a AtomConfig from a file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -485,7 +485,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L379-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L379-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a atom.config from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -502,7 +502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L432-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L432-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string describing the structure in atom.config format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -516,7 +516,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.AtomConfig.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L463-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L463-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.AtomConfig.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write AtomConfig to a file.</p>
 </dd></dl>
 
@@ -524,7 +524,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GenKpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L481-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GenKpt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L481-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write gen.kpt. This file just generates line-mode kpoints.</p>
 <p>Initialization function.</p>
@@ -540,7 +540,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L505-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L505-L536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain a AtomConfig object from Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -556,13 +556,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L538-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L538-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string to be written as a gen.kpt file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.GenKpt.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L579-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L579-L586"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.GenKpt.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write gen.kpt to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -575,7 +575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmetryPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L589-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmetryPoint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reciprocal_lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L589-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write HIGH_SYMMETRY_POINTS file which generate line-mode kpoints.</p>
 <p>Initialization function.</p>
@@ -591,7 +591,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L607-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L607-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Obtain HighSymmetry object from Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -607,13 +607,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L621-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L621-L674"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string describing high symmetry points in HIGH_SYMMETRY_POINTS format.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L676-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L676-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.HighSymmetryPoint.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write HighSymmetryPoint to a file.</p>
 </dd></dl>
 
@@ -621,12 +621,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LineLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L25-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LineLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L25-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Find the line indices (starts from 1) of a certain paragraph of text from the file.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L28-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L28-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.LineLocator.locate_all_lines" title="Link to this definition"></a></dt>
 <dd><p>Locate the line in file where a certain paragraph of text is located (return all indices)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -643,12 +643,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ListLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L49-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ListLocator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L49-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Find the element indices (starts from 0) of a certain paragraph of text from the list.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strs_lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/inputs.py#L52-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">locate_all_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strs_lst</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclusion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/inputs.py#L52-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.inputs.ListLocator.locate_all_lines" title="Link to this definition"></a></dt>
 <dd><p>Locate the elements in list where a certain paragraph of text is located (return all indices)</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -668,7 +668,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-io-pwmat-outputs-module"></span><h2>pymatgen.io.pwmat.outputs module<a class="headerlink" href="#module-pymatgen.io.pwmat.outputs" title="Link to this heading"></a></h2>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosSpin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/outputs.py#L317-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DosSpin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/outputs.py#L317-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract information of DOS from DOS_SPIN file:
 - DOS.totalspin, DOS.totalspin_projected
@@ -676,13 +676,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 - DOS.spindown, DOS.spindown_projected</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.dos" title="Link to this definition"></a></dt>
 <dd><p>Value of density of state.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos">
-<span class="sig-name descname"><span class="pre">get_partial_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/outputs.py#L354-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/outputs.py#L354-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.get_partial_dos" title="Link to this definition"></a></dt>
 <dd><p>Get partial dos for give element or orbital.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -707,7 +707,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.DosSpin.labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">labels</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.DosSpin.labels" title="Link to this definition"></a></dt>
 <dd><p>The name of the partial density of states</p>
 </dd></dl>
 
@@ -715,7 +715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Movement</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/outputs.py#L24-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Movement</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/outputs.py#L24-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parser for data in MOVEMENT which records trajectory during MD.</p>
 <p>Initialization function.</p>
@@ -735,7 +735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_configs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_configs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_configs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_configs" title="Link to this definition"></a></dt>
 <dd><p>AtomConfig for structures contained in MOVEMENT file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -749,7 +749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.atom_forces">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atom_forces</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.atom_forces" title="Link to this definition"></a></dt>
 <dd><p>Forces on atoms in each structures contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -767,7 +767,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_atoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_atoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_atoms" title="Link to this definition"></a></dt>
 <dd><p>Individual energies of atoms in each ionic step structures
 contained in MOVEMENT.</p>
 <dl class="field-list simple">
@@ -786,7 +786,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.e_tots">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_tots</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_tots" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_tots</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.e_tots" title="Link to this definition"></a></dt>
 <dd><p>Total energies of each ionic step structures contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -804,7 +804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Movement.virials">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">virials</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.virials" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">virials</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Movement.virials" title="Link to this definition"></a></dt>
 <dd><p>Virial tensor of each ionic step structure contained in MOVEMENT.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -824,7 +824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OutFermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/outputs.py#L156-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OutFermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/outputs.py#L156-L176"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract fermi energy (eV) from OUT.FERMI</p>
 <p>Initialization function</p>
@@ -835,7 +835,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.OutFermi.e_fermi">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">e_fermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.OutFermi.e_fermi" title="Link to this definition"></a></dt>
 <dd><p>The fermi energy level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -851,7 +851,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Report</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/pwmat/outputs.py#L179-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Report</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/pwmat/outputs.py#L179-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Extract information of spin, kpoints, bands, eigenvalues from REPORT file.</p>
 <p>Initialization function.</p>
@@ -862,7 +862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.eigenvalues">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>The eigenvalues.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -880,38 +880,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.hsps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hsps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.hsps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hsps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.hsps" title="Link to this definition"></a></dt>
 <dd><p>The labels and fractional coordinates of high symmetry points as dict[str, np.ndarray].
 Empty dict when task is not line-mode kpath.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The fractional coordinates of kpoints.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.kpoints_weight">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_weight</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.kpoints_weight" title="Link to this definition"></a></dt>
 <dd><p>The weight of kpoints.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_bands" title="Link to this definition"></a></dt>
 <dd><p>The number of bands.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.n_kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.n_kpoints" title="Link to this definition"></a></dt>
 <dd><p>The number of k-points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.pwmat.outputs.Report.spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/pwmat/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.pwmat.outputs.Report.spin" title="Link to this definition"></a></dt>
 <dd><p>The spin switches.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html
index 129a5b518a7..bdb4670376a 100644
--- a/docs/pymatgen.io.qchem.html
+++ b/docs/pymatgen.io.qchem.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.qchem package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.qchem package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -174,7 +174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing QChem input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">van_der_waals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L32-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">van_der_waals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L32-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputFile</span></code></a></p>
 <p>An object representing a QChem input file. QCInput attributes represent different sections of a QChem input file.
 To add a new section one needs to modify __init__, __str__, from_sting and add static methods
@@ -331,7 +331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.almo_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">almo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L712-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.almo_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">almo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">almo_coupling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L712-L740"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.almo_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>almo</strong> – list of lists of int 2-tuples.</p>
@@ -347,7 +347,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.cdft_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cdft_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L670-L710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cdft_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cdft</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L670-L710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.cdft_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>cdft</strong> – list of lists of dicts.</p>
@@ -363,7 +363,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.find_sections">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">find_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L775-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.find_sections" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">find_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L775-L798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.find_sections" title="Link to this definition"></a></dt>
 <dd><p>Find sections in the string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -377,7 +377,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L382-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L382-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create QcInput from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -391,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_multi_jobs_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_multi_jobs_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L396-L411"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_multi_jobs_file" title="Link to this definition"></a></dt>
 <dd><p>Create list of QcInput from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -405,7 +405,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L308-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L308-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read QcInput from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -419,7 +419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.geom_opt_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geom_opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L654-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">geom_opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L654-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.geom_opt_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>geom_opt</em>)</p>
@@ -435,13 +435,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L243-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L287-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.molecule_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L413-L452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">molecule_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L413-L452"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.molecule_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>molecule</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em>, </em><em>list</em><em> of </em><em>Molecules</em><em>, or </em><em>&quot;read&quot;</em>)</p>
@@ -457,7 +457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.multi_job_string">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multi_job_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L291-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multi_job_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L291-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.multi_job_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>job_list</em>) – List of jobs.</p>
@@ -473,7 +473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.nbo_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L618-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbo_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nbo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L618-L632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.nbo_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>nbo</em>)</p>
@@ -489,7 +489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.opt_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L470-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.opt_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">opt_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L470-L493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.opt_template" title="Link to this definition"></a></dt>
 <dd><p>Optimization template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -506,7 +506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_nonels_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L742-L773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_nonels_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm_nonels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L742-L773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_nonels_template" title="Link to this definition"></a></dt>
 <dd><p>Template for the $pcm_nonels section.</p>
 <dl>
 <dt>Arg</dt><dd><p>pcm_nonels: dict of CMIRS parameters, e.g.
@@ -542,7 +542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.pcm_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L495-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">pcm_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pcm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L495-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.pcm_template" title="Link to this definition"></a></dt>
 <dd><p>PCM run template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -559,7 +559,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.plots_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plots_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L603-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.plots_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">plots_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">plots</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L603-L616"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.plots_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>plots</em>)</p>
@@ -575,7 +575,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_almo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_almo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1181-L1217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_almo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_almo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1181-L1217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_almo" title="Link to this definition"></a></dt>
 <dd><p>Read ALMO coupling parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -592,7 +592,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_cdft">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_cdft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1123-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_cdft</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1123-L1179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_cdft" title="Link to this definition"></a></dt>
 <dd><p>Read cdft parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -609,7 +609,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_geom_opt">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_geom_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1103-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_geom_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1103-L1121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_geom_opt" title="Link to this definition"></a></dt>
 <dd><p>Read geom_opt parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -626,7 +626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_molecule">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L800-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'read'</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L800-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_molecule" title="Link to this definition"></a></dt>
 <dd><p>Read molecule from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -640,7 +640,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_nbo">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_nbo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1083-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_nbo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1083-L1101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_nbo" title="Link to this definition"></a></dt>
 <dd><p>Read nbo parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -657,7 +657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_opt">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L876-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_opt" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_opt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L876-L935"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_opt" title="Link to this definition"></a></dt>
 <dd><p>Read opt section from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -674,7 +674,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L937-L956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L937-L956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm" title="Link to this definition"></a></dt>
 <dd><p>Read pcm parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -691,7 +691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm_nonels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1235-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_pcm_nonels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1235-L1257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_pcm_nonels" title="Link to this definition"></a></dt>
 <dd><p>Read pcm_nonels parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -708,7 +708,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_plots">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1063-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_plots" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_plots</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1063-L1081"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_plots" title="Link to this definition"></a></dt>
 <dd><p>Read plots parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -725,7 +725,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_rem">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_rem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L860-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_rem" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_rem</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L860-L874"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_rem" title="Link to this definition"></a></dt>
 <dd><p>Parse rem from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -742,7 +742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_scan">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1028-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_scan" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_scan</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1028-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_scan" title="Link to this definition"></a></dt>
 <dd><p>Read scan section from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -756,7 +756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_smx">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_smx</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1002-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_smx" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_smx</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1002-L1026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_smx" title="Link to this definition"></a></dt>
 <dd><p>Read smx parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -770,7 +770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_solvent">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_solvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L981-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_solvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L981-L1000"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_solvent" title="Link to this definition"></a></dt>
 <dd><p>Read solvent parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -787,13 +787,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_svp">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_svp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L1219-L1233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_svp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_svp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L1219-L1233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_svp" title="Link to this definition"></a></dt>
 <dd><p>Read svp parameters from string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.read_vdw">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_vdw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L958-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">read_vdw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L958-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.read_vdw" title="Link to this definition"></a></dt>
 <dd><p>Read van der Waals parameters from string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -810,7 +810,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.rem_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rem_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L454-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.rem_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rem_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rem</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L454-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.rem_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>rem</em>)</p>
@@ -826,7 +826,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.scan_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">scan_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L552-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.scan_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">scan_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scan</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L552-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.scan_template" title="Link to this definition"></a></dt>
 <dd><p>Get string representing Q-Chem input format for scan section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -838,7 +838,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.smx_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">smx_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L530-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.smx_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">smx_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L530-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.smx_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>smx</em>)</p>
@@ -854,7 +854,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.solvent_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">solvent_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L513-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">solvent_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L513-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.solvent_template" title="Link to this definition"></a></dt>
 <dd><p>Solvent template.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -871,7 +871,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.svp_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">svp_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L634-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.svp_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">svp_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">svp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L634-L652"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.svp_template" title="Link to this definition"></a></dt>
 <dd><p>Template for the $svp section.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -896,7 +896,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.van_der_waals_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">van_der_waals_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L572-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">van_der_waals_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">radii</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L572-L601"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.van_der_waals_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -922,7 +922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.write_multi_job_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_multi_job_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/inputs.py#L371-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">write_multi_job_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">job_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><span class="pre">QCInput</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L371-L380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.write_multi_job_file" title="Link to this definition"></a></dt>
 <dd><p>Write a multijob file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -942,7 +942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Parsers for Qchem output files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L51-L2160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QCOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L51-L2160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse QChem output files.</p>
 <dl class="field-list simple">
@@ -952,13 +952,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2154-L2160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2154-L2160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict representation of QCOutput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiple_outputs_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_sub_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L629-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">multiple_outputs_from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_sub_files</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L629-L651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.QCOutput.multiple_outputs_from_file" title="Link to this definition"></a></dt>
 <dd><p>Parses a QChem output file with multiple calculations
 # 1.) Separates the output into sub-files</p>
 <blockquote>
@@ -973,7 +973,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.check_for_structure_changes">
-<span class="sig-name descname"><span class="pre">check_for_structure_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2163-L2224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.check_for_structure_changes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_for_structure_changes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">mol2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2163-L2224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.check_for_structure_changes" title="Link to this definition"></a></dt>
 <dd><p>Compares connectivity of two molecules (using MoleculeGraph w/ OpenBabelNN).
 This function will work with two molecules with different atom orderings,</p>
 <blockquote>
@@ -1008,7 +1008,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.get_percentage">
-<span class="sig-name descname"><span class="pre">get_percentage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2251-L2274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.get_percentage" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_percentage</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2251-L2274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.get_percentage" title="Link to this definition"></a></dt>
 <dd><p>Retrieve the percent character of an orbital.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1028,7 +1028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.gradient_parser">
-<span class="sig-name descname"><span class="pre">gradient_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'131.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2846-L2869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.gradient_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">gradient_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'131.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2846-L2869"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.gradient_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the gradient data from a gradient scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1045,7 +1045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.hessian_parser">
-<span class="sig-name descname"><span class="pre">hessian_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'132.0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2872-L2889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.hessian_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hessian_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'132.0'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2872-L2889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.hessian_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the Hessian data from a Hessian scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1065,7 +1065,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.jump_to_header">
-<span class="sig-name descname"><span class="pre">jump_to_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2227-L2248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.jump_to_header" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jump_to_header</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2227-L2248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.jump_to_header" title="Link to this definition"></a></dt>
 <dd><p>Given a list of lines, truncate the start of the list so that the first line
 of the new list contains the header.</p>
 <dl class="field-list simple">
@@ -1086,7 +1086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.nbo_parser">
-<span class="sig-name descname"><span class="pre">nbo_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2820-L2843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.nbo_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbo_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2820-L2843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.nbo_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse all the important sections of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1103,7 +1103,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.orbital_coeffs_parser">
-<span class="sig-name descname"><span class="pre">orbital_coeffs_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'53.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2892-L2906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.orbital_coeffs_parser" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orbital_coeffs_parser</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'53.0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2892-L2906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.orbital_coeffs_parser" title="Link to this definition"></a></dt>
 <dd><p>Parse the orbital coefficients from a scratch file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1120,7 +1120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_hybridization_character">
-<span class="sig-name descname"><span class="pre">parse_hybridization_character</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2438-L2668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hybridization_character" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hybridization_character</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2438-L2668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hybridization_character" title="Link to this definition"></a></dt>
 <dd><p>Parse the hybridization character section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1137,7 +1137,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_hyperbonds">
-<span class="sig-name descname"><span class="pre">parse_hyperbonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2357-L2435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hyperbonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_hyperbonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2357-L2435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_hyperbonds" title="Link to this definition"></a></dt>
 <dd><p>Parse the natural populations section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1154,7 +1154,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_natural_populations">
-<span class="sig-name descname"><span class="pre">parse_natural_populations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2297-L2354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_natural_populations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_natural_populations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2297-L2354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_natural_populations" title="Link to this definition"></a></dt>
 <dd><p>Parse the natural populations section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1171,7 +1171,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.parse_perturbation_energy">
-<span class="sig-name descname"><span class="pre">parse_perturbation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2671-L2817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_perturbation_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_perturbation_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">DataFrame</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2671-L2817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.parse_perturbation_energy" title="Link to this definition"></a></dt>
 <dd><p>Parse the perturbation energy section of NBO output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1188,7 +1188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.outputs.z_int">
-<span class="sig-name descname"><span class="pre">z_int</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/outputs.py#L2277-L2294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.z_int" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">z_int</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/outputs.py#L2277-L2294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.outputs.z_int" title="Link to this definition"></a></dt>
 <dd><p>Convert string to integer.
 If string empty, return -1.</p>
 <dl class="field-list simple">
@@ -1210,7 +1210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for Qchem.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.ForceSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L1196-L1382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1198-L1384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a force (gradient) calculation.</p>
 <dl class="field-list simple">
@@ -1378,7 +1378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.FreqSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L1385-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1387-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a frequency calculation.</p>
 <dl class="field-list simple">
@@ -1546,7 +1546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.OptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L853-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L855-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a geometry optimization.</p>
 <dl class="field-list simple">
@@ -1729,7 +1729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.PESScanSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L1574-L1719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1576-L1721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a potential energy surface scan (PES_SCAN) calculation,
 used primarily to identify possible transition states or to sample different
@@ -1829,7 +1829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L132-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L133-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">QCInput</span></code></a></p>
 <p>Build a QCInput given all the various input parameters. Can be extended by standard implementations below.</p>
 <dl class="field-list simple">
@@ -2056,10 +2056,10 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L618-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L620-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>input_file</strong> (<em>str</em>) – Filename.</p>
+<dd class="field-odd"><p><strong>input_file</strong> (<em>PathLike</em>) – Filename.</p>
 </dd>
 </dl>
 </dd></dl>
@@ -2068,7 +2068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.SinglePointSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L629-L850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L631-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a single point calculation.</p>
 <dl class="field-list simple">
@@ -2275,7 +2275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.TransitionStateSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/sets.py#L1062-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1064-L1195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a transition-state search.</p>
 <dl class="field-list simple">
@@ -2368,7 +2368,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utilities for Qchem io.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.lower_and_check_unique">
-<span class="sig-name descname"><span class="pre">lower_and_check_unique</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict_to_check</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L124-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.lower_and_check_unique" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lower_and_check_unique</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dict_to_check</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L124-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.lower_and_check_unique" title="Link to this definition"></a></dt>
 <dd><p>Takes a dictionary and makes all the keys lower case. Also converts all numeric
 values (floats, ints) to str and replaces “jobtype” with “job_type” just so that
 key specifically can be called elsewhere without ambiguity. Finally, ensures that
@@ -2393,14 +2393,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_coords">
-<span class="sig-name descname"><span class="pre">process_parsed_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L165-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L165-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_coords" title="Link to this definition"></a></dt>
 <dd><p>Takes a set of parsed coordinates, which come as an array of strings,
 and returns a numpy array of floats.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_fock_matrix">
-<span class="sig-name descname"><span class="pre">process_parsed_fock_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L176-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_fock_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_fock_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fock_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L176-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_fock_matrix" title="Link to this definition"></a></dt>
 <dd><p>The Fock matrix is parsed as a list, while it should actually be
 a square matrix, this function takes the list of finds the right dimensions
 in order to reshape the matrix.</p>
@@ -2408,7 +2408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.process_parsed_hess">
-<span class="sig-name descname"><span class="pre">process_parsed_hess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hess_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L206-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_hess" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">process_parsed_hess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hess_data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L206-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.process_parsed_hess" title="Link to this definition"></a></dt>
 <dd><p>Takes the information contained in a HESS file and converts it into
 the format of the machine-readable 132.0 file which can be printed
 out to be read into subsequent optimizations.</p>
@@ -2416,13 +2416,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_matrix_pattern">
-<span class="sig-name descname"><span class="pre">read_matrix_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L43-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_matrix_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_matrix_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L43-L56"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_matrix_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse a matrix to get the quantities in a numpy array.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L14-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">patterns</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match=False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L14-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading on an input string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2449,7 +2449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.utils.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/qchem/utils.py#L59-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">text_str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess=&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name=None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only=False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/utils.py#L59-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.utils.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><p>Parse table-like data. A table composes of three parts: header,
 main body, footer. All the data matches “row pattern” in the main body
 will be returned.</p>
diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html
index f4a37f0e275..0b1b9f808bc 100644
--- a/docs/pymatgen.io.vasp.html
+++ b/docs/pymatgen.io.vasp.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.vasp package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.vasp package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -818,13 +818,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Get help with VASP parameters from VASP wiki.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDoc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/help.py#L16-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspDoc</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/help.py#L16-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A VASP documentation helper.</p>
 <p>Init for VaspDoc.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.get_help">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'text'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/help.py#L45-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_help" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'text'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/help.py#L45-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_help" title="Link to this definition"></a></dt>
 <dd><p>Get help on a VASP tag.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -838,13 +838,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.get_incar_tags">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_incar_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/help.py#L67-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_incar_tags" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_incar_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/help.py#L67-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.get_incar_tags" title="Link to this definition"></a></dt>
 <dd><p>Get a list of all INCAR tags from the VASP wiki.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.print_help">
-<span class="sig-name descname"><span class="pre">print_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/help.py#L24-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/help.py#L24-L31"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_help" title="Link to this definition"></a></dt>
 <dd><p>Print the help for a TAG.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -855,7 +855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.help.VaspDoc.print_jupyter_help">
-<span class="sig-name descname"><span class="pre">print_jupyter_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/help.py#L33-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_jupyter_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">print_jupyter_help</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/help.py#L33-L43"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.help.VaspDoc.print_jupyter_help" title="Link to this definition"></a></dt>
 <dd><p>Display HTML help in ipython notebook.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -873,21 +873,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All major VASP input files.</p>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadIncarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1043-L1044"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadIncarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1043-L1044"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadIncarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad INCAR parameters.</p>
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.BadPoscarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadPoscarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L703-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.BadPoscarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad POSCAR entries.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L707-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Incar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L707-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>INCAR object for reading and writing INCAR files.
 Essentially a dictionary with some helper functions.</p>
@@ -899,13 +899,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L760-L765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L760-L765"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.check_params">
-<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1015-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_params</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1015-L1040"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.check_params" title="Link to this definition"></a></dt>
 <dd><p>Check INCAR for invalid tags or values.
 If a tag doesn’t exist, calculation will still run, however VASP
 will ignore the tag and set it as default without letting you know.</p>
@@ -913,12 +913,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">a</span> <span class="pre">shallow</span> <span class="pre">copy</span> <span class="pre">of</span> <span class="pre">D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L780-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">a</span> <span class="pre">shallow</span> <span class="pre">copy</span> <span class="pre">of</span> <span class="pre">D</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L780-L781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.copy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.diff">
-<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L985-L1013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L985-L1013"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.diff" title="Link to this definition"></a></dt>
 <dd><p>Diff function for Incar. Compare two Incars and indicate which
 parameters are the same and which are not. Useful for checking whether
 two runs were done using the same parameters.</p>
@@ -942,7 +942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L767-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L767-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Serialized Incar</p>
@@ -955,7 +955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L829-L840"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L829-L840"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -969,7 +969,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L842-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L842-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read an Incar object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -983,7 +983,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L783-L818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pretty</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L783-L818"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Get a string representation of the INCAR. Differ from the
 __str__ method to provide options for pretty printing.</p>
 <dl class="field-list simple">
@@ -1000,7 +1000,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.proc_val">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L862-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">proc_val</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L862-L983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.proc_val" title="Link to this definition"></a></dt>
 <dd><p>Helper method to convert INCAR parameters to proper types
 like ints, floats, lists, etc.</p>
 <dl class="field-list simple">
@@ -1015,7 +1015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Incar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L820-L827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L820-L827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Incar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Incar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1028,7 +1028,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1077-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Default</span> <span class="pre">gamma'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">style</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">KpointsSupportedModes.Gamma</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">((1,</span> <span class="pre">1,</span> <span class="pre">1),)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpts_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Reciprocal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Cartesian'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tet_connections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1077-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>KPOINTS reader/writer.</p>
 <p>Highly flexible constructor for Kpoints object. The flexibility comes
@@ -1073,13 +1073,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 1x1x1 KPOINTS with no shift.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1642-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1642-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1241-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subdivisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1241-L1263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic" title="Link to this definition"></a></dt>
 <dd><p>Constructor for a fully automatic Kpoint grid, with
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1097,7 +1097,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1296-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1296-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes for hexagonal cells and face-centered cells,
 Monkhorst-Pack grids otherwise.</p>
@@ -1123,7 +1123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1400-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_lengths</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">length_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1400-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_lengths" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a k-point
 density normalized by lattice constants.</p>
 <dl class="simple">
@@ -1152,7 +1152,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1380-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_density_by_vol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppvol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1380-L1398"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_density_by_vol" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a kpoint
 density per inverse Angstrom^3 of reciprocal cell.</p>
 <dl class="simple">
@@ -1175,7 +1175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1341-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_gamma_density</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kppa</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1341-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_gamma_density" title="Link to this definition"></a></dt>
 <dd><p>Get an automatic Kpoint object based on a structure and a kpoint
 density. Uses Gamma centered meshes always. For GW.</p>
 <dl class="simple">
@@ -1195,7 +1195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.automatic_linemode">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1449-L1485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">automatic_linemode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">divisions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ibz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.bandstructure.HighSymmKpath" title="pymatgen.symmetry.bandstructure.HighSymmKpath"><span class="pre">HighSymmKpath</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1449-L1485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.automatic_linemode" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for a KPOINTS in mode line_mode.
 gamma centered Monkhorst-Pack grids and the number of subdivisions
 along each reciprocal lattice vector determined by the scheme in the
@@ -1215,13 +1215,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1487-L1489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1487-L1489"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the Kpoints object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1666-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1666-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1234,11 +1234,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1491-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1491-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a Kpoints object from a KPOINTS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – filename to read from.</p>
+<dd class="field-odd"><p><strong>filename</strong> (<em>PathLike</em>) – filename to read from.</p>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
 <dd class="field-even"><p>Kpoints object</p>
@@ -1248,7 +1248,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1505-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1505-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads a Kpoints object from a KPOINTS string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1262,7 +1262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.gamma_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1265-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">gamma_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1265-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.gamma_automatic" title="Link to this definition"></a></dt>
 <dd><p>Constructor for an automatic Gamma centered Kpoint grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1280,13 +1280,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.kpts">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.kpts" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpts</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.kpts" title="Link to this definition"></a></dt>
 <dd><p>A sequence of Kpoints, where each Kpoint is a tuple of 3 or 1.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1280-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">monkhorst_automatic</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpts</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(2,</span> <span class="pre">2,</span> <span class="pre">2)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Vector3D</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1280-L1294"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.monkhorst_automatic" title="Link to this definition"></a></dt>
 <dd><p>Convenient static constructor for an automatic Monkhorst pack Kpoint
 grid.</p>
 <dl class="field-list simple">
@@ -1305,19 +1305,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.style">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.style" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">style</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><span class="pre">KpointsSupportedModes</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.style" title="Link to this definition"></a></dt>
 <dd><p>Style for kpoint generation. One of Kpoints_supported_modes enum.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.supported_modes">
-<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1047-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">supported_modes</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1047-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.supported_modes" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="pymatgen.io.vasp.inputs.KpointsSupportedModes"><code class="xref py py-class docutils literal notranslate"><span class="pre">KpointsSupportedModes</span></code></a></p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1633-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1633-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Kpoints to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1330,42 +1330,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1047-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointsSupportedModes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1047-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum type of all supported modes for Kpoint generation.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic">
-<span class="sig-name descname"><span class="pre">Automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Automatic</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Automatic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian">
-<span class="sig-name descname"><span class="pre">Cartesian</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Cartesian</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">4</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Cartesian" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma">
-<span class="sig-name descname"><span class="pre">Gamma</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gamma</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode">
-<span class="sig-name descname"><span class="pre">Line_mode</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Line_mode</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Line_mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst">
-<span class="sig-name descname"><span class="pre">Monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Monkhorst</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Monkhorst" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal">
-<span class="sig-name descname"><span class="pre">Reciprocal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Reciprocal</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.Reciprocal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1061-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1061-L1074"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.KpointsSupportedModes.from_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>mode</strong> – String</p>
@@ -1380,36 +1380,36 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1717-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Orbital</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occ</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1717-L1722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of Orbital(n, l, j, E, occ)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.E">
-<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.E" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.E" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.j">
-<span class="sig-name descname"><span class="pre">j</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.j" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">j</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.j" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.l">
-<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.l" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.n">
-<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.n" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">n</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.n" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Orbital.occ">
-<span class="sig-name descname"><span class="pre">occ</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.occ" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occ</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Orbital.occ" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
@@ -1417,42 +1417,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1725-L1731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrbitalDescription</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">l</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Type2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Rcut2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1725-L1731"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of OrbitalDescription(l, E, Type, Rcut, Type2, Rcut2)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.E">
-<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.E" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">E</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.E" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut">
-<span class="sig-name descname"><span class="pre">Rcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rcut</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 3</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2">
-<span class="sig-name descname"><span class="pre">Rcut2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Rcut2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Rcut2" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 5</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Type">
-<span class="sig-name descname"><span class="pre">Type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.Type2">
-<span class="sig-name descname"><span class="pre">Type2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Type2</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.Type2" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 4</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.OrbitalDescription.l">
-<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.l" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">l</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.OrbitalDescription.l" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
@@ -1460,66 +1460,66 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L60-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Poscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">true_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">predictor_corrector_preamble</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L60-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Object for representing the data in a POSCAR or CONTCAR file.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.structure" title="Link to this definition"></a></dt>
 <dd><p>Associated Structure.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.comment">
-<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional comment string.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.true_names">
-<span class="sig-name descname"><span class="pre">true_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.true_names" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">true_names</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.true_names" title="Link to this definition"></a></dt>
 <dd><p>Boolean indication whether Poscar contains actual real names parsed
 from either a POTCAR or the POSCAR itself.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.selective_dynamics">
-<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.selective_dynamics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">selective_dynamics</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.selective_dynamics" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics attribute for each site if available.
 A Nx3 array of booleans.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.velocities">
-<span class="sig-name descname"><span class="pre">velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.velocities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.velocities" title="Link to this definition"></a></dt>
 <dd><p>Velocities for each site (typically read in from a CONTCAR).
 A Nx3 array of floats.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector">
-<span class="sig-name descname"><span class="pre">predictor_corrector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predictor_corrector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector coordinates and derivatives for each site;
 i.e. a list of three 1x3 arrays for each site (typically read in from an MD CONTCAR).</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble">
-<span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.predictor_corrector_preamble" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector preamble contains the predictor-corrector key,
 POTIM, and thermostat parameters that precede the site-specific predictor corrector data in MD CONTCAR.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.lattice_velocities">
-<span class="sig-name descname"><span class="pre">lattice_velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.lattice_velocities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_velocities</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.lattice_velocities" title="Link to this definition"></a></dt>
 <dd><p>Lattice velocities and current lattice (typically read
 in from an MD CONTCAR). A 6x3 array of floats.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.temperature">
-<span class="sig-name descname"><span class="pre">temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">temperature</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.temperature" title="Link to this definition"></a></dt>
 <dd><p>Temperature of velocity Maxwell-Boltzmann initialization.
 Initialized to -1 (MB hasn’t been performed).</p>
 </dd></dl>
@@ -1551,13 +1551,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L628-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L628-L639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L641-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L641-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1570,7 +1570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L231-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_for_potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L231-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a file.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1605,7 +1605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L289-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">default_names</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">read_velocities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L289-L528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read POSCAR from a string.</p>
 <p>The code will try its best to determine the elements in the POSCAR in
 the following order:</p>
@@ -1639,7 +1639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L530-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L530-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for vasp &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1667,7 +1667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.get_string">
-<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L530-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L530-L617"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.get_string" title="Link to this definition"></a></dt>
 <dd><p>Return a string to be written as a POSCAR file. By default, site
 symbols are written, which is compatible for vasp &gt;= 5.</p>
 <dl class="field-list simple">
@@ -1695,38 +1695,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id0">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice_velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Lattice velocities in Poscar (including the current lattice vectors).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.natoms" title="Link to this definition"></a></dt>
 <dd><p>Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in vasp 5+ POSCAR or the 6th line in vasp 4 POSCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id1">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id1" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector in Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id2">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">predictor_corrector_preamble</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id2" title="Link to this definition"></a></dt>
 <dd><p>Predictor corrector preamble in Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">selective_dynamics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id3" title="Link to this definition"></a></dt>
 <dd><p>Selective dynamics in Poscar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.set_temperature">
-<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L659-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_temperature</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L659-L700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.set_temperature" title="Link to this definition"></a></dt>
 <dd><p>Initialize the velocities based on Maxwell-Boltzmann distribution.
 Removes linear, but not angular drift (same as VASP).</p>
 <p>Scale the energies to the exact temperature (microcanonical ensemble)
@@ -1743,19 +1743,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.site_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.site_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.site_symbols" title="Link to this definition"></a></dt>
 <dd><p>Sequence of symbols associated with the Poscar. Similar to 6th line in VASP 5+ POSCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="id4">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">velocities</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id4" title="Link to this definition"></a></dt>
 <dd><p>Velocities in Poscar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Poscar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L621-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L621-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Poscar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write POSCAR to a file. The supported kwargs are the same as those for
 the Poscar.get_str method and are passed through directly.</p>
 </dd></dl>
@@ -1764,7 +1764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2583-L2721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2583-L2721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read and write POTCAR files for calculations. Consists of a list of PotcarSingle.</p>
 <dl class="field-list simple">
@@ -1787,18 +1787,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES">
-<span class="sig-name descname"><span class="pre">FUNCTIONAL_CHOICES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('PBE',</span> <span class="pre">'PBE_52',</span> <span class="pre">'PBE_52_W_HASH',</span> <span class="pre">'PBE_54',</span> <span class="pre">'PBE_54_W_HASH',</span> <span class="pre">'PBE_64',</span> <span class="pre">'LDA',</span> <span class="pre">'LDA_52',</span> <span class="pre">'LDA_52_W_HASH',</span> <span class="pre">'LDA_54',</span> <span class="pre">'LDA_54_W_HASH',</span> <span class="pre">'LDA_64',</span> <span class="pre">'PW91',</span> <span class="pre">'LDA_US',</span> <span class="pre">'PW91_US',</span> <span class="pre">'Perdew_Zunger81')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">FUNCTIONAL_CHOICES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('PBE',</span> <span class="pre">'PBE_52',</span> <span class="pre">'PBE_52_W_HASH',</span> <span class="pre">'PBE_54',</span> <span class="pre">'PBE_54_W_HASH',</span> <span class="pre">'PBE_64',</span> <span class="pre">'LDA',</span> <span class="pre">'LDA_52',</span> <span class="pre">'LDA_52_W_HASH',</span> <span class="pre">'LDA_54',</span> <span class="pre">'LDA_54_W_HASH',</span> <span class="pre">'LDA_64',</span> <span class="pre">'PW91',</span> <span class="pre">'LDA_US',</span> <span class="pre">'PW91_US',</span> <span class="pre">'Perdew_Zunger81')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.FUNCTIONAL_CHOICES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2639-L2646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2639-L2646"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2648-L2657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2648-L2657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1811,7 +1811,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2659-L2685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2659-L2685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads Potcar from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1825,7 +1825,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.set_symbols">
-<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2696-L2721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_symbols</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_potcar_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2696-L2721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.set_symbols" title="Link to this definition"></a></dt>
 <dd><p>Initialize the POTCAR from a set of symbols. Currently, the POTCARs can
 be fetched from a location specified in .pmgrc.yaml. Use pmg config
 to add this setting.</p>
@@ -1846,19 +1846,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.spec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.spec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">spec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.spec" title="Link to this definition"></a></dt>
 <dd><p>The atomic symbols and hash of all the atoms in the POTCAR file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.symbols" title="Link to this definition"></a></dt>
 <dd><p>The atomic symbols of all the atoms in the POTCAR file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Potcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2687-L2694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2687-L2694"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Potcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Potcar to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1871,13 +1871,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L1741-L2517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PotcarSingle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1741-L2517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Object for a <strong>single</strong> POTCAR. The builder assumes the POTCAR contains
 the complete untouched string “data” and a dict of keywords.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.data" title="Link to this definition"></a></dt>
 <dd><p>POTCAR data as a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1888,7 +1888,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.keywords">
-<span class="sig-name descname"><span class="pre">keywords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.keywords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">keywords</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.keywords" title="Link to this definition"></a></dt>
 <dd><p>Keywords parsed from the POTCAR as a dict. All keywords are also
 accessible as attributes in themselves. e.g. potcar.enmax, potcar.encut, etc.</p>
 <dl class="field-list simple">
@@ -1914,13 +1914,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.atomic_no">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_no</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">atomic_no</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.atomic_no" title="Link to this definition"></a></dt>
 <dd><p>Attempt to return the atomic number based on the VRHFIN keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2234-L2240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2234-L2240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.copy" title="Link to this definition"></a></dt>
 <dd><p>Return a copy of the PotcarSingle.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1931,19 +1931,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_configuration</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">electron_configuration</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.electron_configuration" title="Link to this definition"></a></dt>
 <dd><p>Electronic configuration of the PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.element" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.element" title="Link to this definition"></a></dt>
 <dd><p>Attempt to return the atomic symbol based on the VRHFIN keyword.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2242-L2263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2242-L2263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read PotcarSingle from file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1957,7 +1957,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2265-L2307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_symbol_and_functional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">functional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2265-L2307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.from_symbol_and_functional" title="Link to this definition"></a></dt>
 <dd><p>Make a PotcarSingle from a symbol and functional.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1974,35 +1974,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional" title="Link to this definition"></a></dt>
 <dd><p>Functional associated with PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_class">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional_class</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_class" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">functional_class</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_class" title="Link to this definition"></a></dt>
 <dd><p>Functional class associated with PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_dir">
-<span class="sig-name descname"><span class="pre">functional_dir</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'LDA':</span> <span class="pre">'POT_LDA_PAW',</span> <span class="pre">'LDA_52':</span> <span class="pre">'POT_LDA_PAW_52',</span> <span class="pre">'LDA_52_W_HASH':</span> <span class="pre">'POTPAW_LDA_52',</span> <span class="pre">'LDA_54':</span> <span class="pre">'POT_LDA_PAW_54',</span> <span class="pre">'LDA_54_W_HASH':</span> <span class="pre">'POTPAW_LDA_54',</span> <span class="pre">'LDA_64':</span> <span class="pre">'POT_LDA_PAW_64',</span> <span class="pre">'LDA_US':</span> <span class="pre">'POT_LDA_US',</span> <span class="pre">'PBE':</span> <span class="pre">'POT_GGA_PAW_PBE',</span> <span class="pre">'PBE_52':</span> <span class="pre">'POT_GGA_PAW_PBE_52',</span> <span class="pre">'PBE_52_W_HASH':</span> <span class="pre">'POTPAW_PBE_52',</span> <span class="pre">'PBE_54':</span> <span class="pre">'POT_GGA_PAW_PBE_54',</span> <span class="pre">'PBE_54_W_HASH':</span> <span class="pre">'POTPAW_PBE_54',</span> <span class="pre">'PBE_64':</span> <span class="pre">'POT_PAW_PBE_64',</span> <span class="pre">'PW91':</span> <span class="pre">'POT_GGA_PAW_PW91',</span> <span class="pre">'PW91_US':</span> <span class="pre">'POT_GGA_US_PW91',</span> <span class="pre">'Perdew_Zunger81':</span> <span class="pre">'POT_LDA_PAW'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional_dir</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'LDA':</span> <span class="pre">'POT_LDA_PAW',</span> <span class="pre">'LDA_52':</span> <span class="pre">'POT_LDA_PAW_52',</span> <span class="pre">'LDA_52_W_HASH':</span> <span class="pre">'POTPAW_LDA_52',</span> <span class="pre">'LDA_54':</span> <span class="pre">'POT_LDA_PAW_54',</span> <span class="pre">'LDA_54_W_HASH':</span> <span class="pre">'POTPAW_LDA_54',</span> <span class="pre">'LDA_64':</span> <span class="pre">'POT_LDA_PAW_64',</span> <span class="pre">'LDA_US':</span> <span class="pre">'POT_LDA_US',</span> <span class="pre">'PBE':</span> <span class="pre">'POT_GGA_PAW_PBE',</span> <span class="pre">'PBE_52':</span> <span class="pre">'POT_GGA_PAW_PBE_52',</span> <span class="pre">'PBE_52_W_HASH':</span> <span class="pre">'POTPAW_PBE_52',</span> <span class="pre">'PBE_54':</span> <span class="pre">'POT_GGA_PAW_PBE_54',</span> <span class="pre">'PBE_54_W_HASH':</span> <span class="pre">'POTPAW_PBE_54',</span> <span class="pre">'PBE_64':</span> <span class="pre">'POT_PAW_PBE_64',</span> <span class="pre">'PW91':</span> <span class="pre">'POT_GGA_PAW_PW91',</span> <span class="pre">'PW91_US':</span> <span class="pre">'POT_GGA_US_PW91',</span> <span class="pre">'Perdew_Zunger81':</span> <span class="pre">'POT_LDA_PAW'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_dir" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.functional_tags">
-<span class="sig-name descname"><span class="pre">functional_tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'name'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'91':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW91'},</span> <span class="pre">'am':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'AM05'},</span> <span class="pre">'ca':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Zunger81'},</span> <span class="pre">'hl':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Hedin-Lundquist'},</span> <span class="pre">'lm':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Langreth-Mehl-Hu'},</span> <span class="pre">'pb':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Becke'},</span> <span class="pre">'pe':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBE'},</span> <span class="pre">'ps':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBEsol'},</span> <span class="pre">'pw':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW86'},</span> <span class="pre">'rp':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'revPBE'},</span> <span class="pre">'wi':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Wigner</span> <span class="pre">Interpolation'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">functional_tags</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'name'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'class'</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'91':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW91'},</span> <span class="pre">'am':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'AM05'},</span> <span class="pre">'ca':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Zunger81'},</span> <span class="pre">'hl':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Hedin-Lundquist'},</span> <span class="pre">'lm':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Langreth-Mehl-Hu'},</span> <span class="pre">'pb':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'Perdew-Becke'},</span> <span class="pre">'pe':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBE'},</span> <span class="pre">'ps':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PBEsol'},</span> <span class="pre">'pw':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'PW86'},</span> <span class="pre">'rp':</span> <span class="pre">{'class':</span> <span class="pre">'GGA',</span> <span class="pre">'name':</span> <span class="pre">'revPBE'},</span> <span class="pre">'wi':</span> <span class="pre">{'class':</span> <span class="pre">'LDA',</span> <span class="pre">'name':</span> <span class="pre">'Wigner</span> <span class="pre">Interpolation'}}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.functional_tags" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hash_sha256_from_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hash_sha256_from_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.hash_sha256_from_file" title="Link to this definition"></a></dt>
 <dd><p>SHA256 hash of the POTCAR file as read from the file. None if no SHA256 hash is found.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar">
-<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2334-L2393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-06</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2334-L2393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the summary statistics of either the POTCAR metadadata
 (PotcarSingle._summary_stats[key][“header”] for key in (“keywords”, “stats”) )
@@ -2033,7 +2033,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based">
-<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2395-L2517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">identify_potcar_hash_based</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'data'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'file'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2395-L2517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.identify_potcar_hash_based" title="Link to this definition"></a></dt>
 <dd><p>Identify the symbol and compatible functionals associated with this PotcarSingle.</p>
 <p>This method checks the MD5 hash of either the POTCAR metadadata (PotcarSingle.md5_header_hash)
 or the entire POTCAR file (PotcarSingle.md5_computed_file_hash) against a database
@@ -2059,7 +2059,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.is_valid">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.is_valid" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_valid</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.is_valid" title="Link to this definition"></a></dt>
 <dd><p>Check that POTCAR matches reference metadata.
 Parsed metadata is stored in self._summary_stats as a human-readable dict,</p>
 <blockquote>
@@ -2110,30 +2110,30 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_computed_file_hash" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash of the entire PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_header_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md5_header_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.md5_header_hash" title="Link to this definition"></a></dt>
 <dd><p>MD5 hash of the metadata defining the PotcarSingle.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.nelectrons">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelectrons</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.nelectrons" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.parse_functions">
-<span class="sig-name descname"><span class="pre">parse_functions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'COPYR':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'DEXC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EATOM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EMMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'GGA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'ICORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'IUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'LCOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LEXCH':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'LPAW':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LULTRA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'NDATA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'POMASS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QCUT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QGAM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCLOC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEPT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RPACOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RRKJ':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'RWIGS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'SHA256':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'STEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'TITEL':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'VRHFIN':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'ZVAL':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parse_functions</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'COPYR':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'DEXC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EATOM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'EMMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'ENMIN':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'GGA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'ICORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'IUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'LCOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LEXCH':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'LPAW':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LULTRA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'LUNSCR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_bool&gt;,</span> <span class="pre">'NDATA':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_int&gt;,</span> <span class="pre">'POMASS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QCUT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'QGAM':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RAUG':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCLOC':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RCORE':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RDEPT':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RMAX':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RPACOR':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'RRKJ':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'RWIGS':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;,</span> <span class="pre">'SHA256':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'STEP':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_list&gt;,</span> <span class="pre">'TITEL':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'VRHFIN':</span> <span class="pre">&lt;method</span> <span class="pre">'strip'</span> <span class="pre">of</span> <span class="pre">'str'</span> <span class="pre">objects&gt;,</span> <span class="pre">'ZVAL':</span> <span class="pre">&lt;function</span> <span class="pre">_parse_float&gt;}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.parse_functions" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.potential_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'NC'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PAW'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'US'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.potential_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potential_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'NC'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PAW'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'US'</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.potential_type" title="Link to this definition"></a></dt>
 <dd><p>NC (Norm-conserving), US (Ultra-soft), PAW (Projector augmented wave).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2144,19 +2144,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sha256_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">sha256_computed_file_hash</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.sha256_computed_file_hash" title="Link to this definition"></a></dt>
 <dd><p>Compute a SHA256 hash of the PotcarSingle EXCLUDING lines starting with ‘SHA256’ and ‘COPYR’.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.symbol">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symbol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.symbol" title="Link to this definition"></a></dt>
 <dd><p>The POTCAR symbol, e.g. W_pv.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar">
-<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2309-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">verify_potcar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2309-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.verify_potcar" title="Link to this definition"></a></dt>
 <dd><p>Attempt to verify the integrity of the POTCAR data.</p>
 <p>This method checks the whole file (removing only the SHA256
 metadata) against the SHA256 hash in the header if this is found.
@@ -2174,7 +2174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.PotcarSingle.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2225-L2232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2225-L2232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.PotcarSingle.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write PotcarSingle to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2187,14 +2187,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.UnknownPotcarWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2724-L2725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnknownPotcarWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2724-L2725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.UnknownPotcarWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning raised when POTCAR hashes do not pass validation.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2728-L2938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">incar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">object</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2728-L2938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Contain a set of vasp input objects corresponding to a run.</p>
 <p>Initialize a VaspInput object with the given input files.</p>
@@ -2217,19 +2217,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2769-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2769-L2774"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2883-L2887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deep</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2883-L2887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.copy" title="Link to this definition"></a></dt>
 <dd><p>Deep copy of VaspInput.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2776-L2791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2776-L2791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -2242,7 +2242,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2847-L2881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2847-L2881"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Read in a set of VASP inputs from a directory. Note that only the
 standard INCAR, POSCAR, POTCAR and KPOINTS files are read unless
 optional_filenames is specified.</p>
@@ -2260,31 +2260,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.incar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.incar" title="Link to this definition"></a></dt>
 <dd><p>INCAR object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.kpoints" title="Link to this definition"></a></dt>
 <dd><p>KPOINTS object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.poscar" title="Link to this definition"></a></dt>
 <dd><p>POSCAR object.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.potcar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.potcar" title="Link to this definition"></a></dt>
 <dd><p>POTCAR or POTCAR.spec object.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.run_vasp">
-<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2889-L2918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_vasp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_cmd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.out'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">err_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasp.err'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2889-L2918"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.run_vasp" title="Link to this definition"></a></dt>
 <dd><p>Write input files and run VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2301,7 +2301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.VaspInput.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/inputs.py#L2793-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cif_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L2793-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.VaspInput.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write VASP inputs to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2334,7 +2334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for parsing and manipulating VASP optical properties calculations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DielectricFunctionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ispin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L36-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DielectricFunctionCalculator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ispin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L36-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Post-process VASP optical properties calculations.</p>
 <p>This objects helps load the different parameters from the vasprun.xml file but allows users to override
@@ -2358,50 +2358,50 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 we can dramatically speed up the calculations here by considering only the irreducible kpoints.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder" title="Link to this definition"></a></dt>
 <dd><p>Complex CDER from WAVEDER.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_imag" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cder_real" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift">
-<span class="sig-name descname"><span class="pre">cshift</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cshift</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.cshift" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae">
-<span class="sig-name descname"><span class="pre">deltae</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">deltae</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.deltae" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.efermi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs">
-<span class="sig-name descname"><span class="pre">eigs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.eigs" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L119-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L119-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct a DielectricFunction from a directory containing
 vasprun.xml and WAVEDER files.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vrun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">waveder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Waveder" title="pymatgen.io.vasp.outputs.Waveder"><span class="pre">Waveder</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L73-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_vasp_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vrun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">waveder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Waveder" title="pymatgen.io.vasp.outputs.Waveder"><span class="pre">Waveder</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L73-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.from_vasp_objects" title="Link to this definition"></a></dt>
 <dd><p>Construct a DielectricFunction from Vasprun, Kpoint, and Waveder.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2416,7 +2416,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon">
-<span class="sig-name descname"><span class="pre">get_epsilon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L148-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_epsilon</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L148-L210"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.get_epsilon" title="Link to this definition"></a></dt>
 <dd><p>Compute the frequency dependent dielectric function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2437,27 +2437,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear">
-<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin">
-<span class="sig-name descname"><span class="pre">ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.ispin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights">
-<span class="sig-name descname"><span class="pre">kweights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kweights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">NDArray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.kweights" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data">
-<span class="sig-name descname"><span class="pre">plot_weighted_transition_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L212-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_weighted_transition_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L212-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.plot_weighted_transition_data" title="Link to this definition"></a></dt>
 <dd><p>Data for plotting the weight matrix elements as a scatter plot.</p>
 <p>Since the computation of the final spectrum (especially the smearing part)
 is still fairly expensive.  This function can be used to check the values
@@ -2479,25 +2479,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma">
-<span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sigma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.sigma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume">
-<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/optics.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.DielectricFunctionCalculator.volume" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.delta_func">
-<span class="sig-name descname"><span class="pre">delta_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L299-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_func" title="Link to this definition"></a></dt>
 <dd><p>Replication of VASP’s delta function.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.delta_methfessel_paxton">
-<span class="sig-name descname"><span class="pre">delta_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_methfessel_paxton" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">delta_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L275-L284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.delta_methfessel_paxton" title="Link to this definition"></a></dt>
 <dd><p>D_n (x) = exp -x^2 * sum_i=0^n A_i H_2i(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).</p>
@@ -2505,7 +2505,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.epsilon_imag">
-<span class="sig-name descname"><span class="pre">epsilon_imag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L367-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.epsilon_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">epsilon_imag</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kweights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jdir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L367-L439"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.epsilon_imag" title="Link to this definition"></a></dt>
 <dd><p>Replicate the EPSILON_IMAG function of VASP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2534,7 +2534,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.get_delta">
-<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_delta" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_delta</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">3</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L321-L343"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_delta" title="Link to this definition"></a></dt>
 <dd><p>Get the smeared delta function to be added to form the spectrum.</p>
 <p>This replaces the <cite>SLOT</cite> function from VASP. Uses finite differences instead of
 evaluating the delta function since the step function is more likely to have analytic form.</p>
@@ -2559,7 +2559,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.get_step">
-<span class="sig-name descname"><span class="pre">get_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L346-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_step</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L346-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.get_step" title="Link to this definition"></a></dt>
 <dd><p>Get the smeared step function to be added to form the spectrum.</p>
 <p>This replaces the <cite>SLOT</cite> function from VASP.</p>
 <dl class="field-list simple">
@@ -2583,7 +2583,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.kramers_kronig">
-<span class="sig-name descname"><span class="pre">kramers_kronig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L442-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.kramers_kronig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kramers_kronig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deltae</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cshift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L442-L470"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.kramers_kronig" title="Link to this definition"></a></dt>
 <dd><p>Perform the Kramers-Kronig transformation.</p>
 <p>Perform the Kramers-Kronig transformation exactly as VASP does it.
 The input eps should be complex and the imaginary part of the dielectric function
@@ -2610,13 +2610,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.step_func">
-<span class="sig-name descname"><span class="pre">step_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L310-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_func" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">step_func</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L310-L318"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_func" title="Link to this definition"></a></dt>
 <dd><p>Replication of VASP’s step function.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.optics.step_methfessel_paxton">
-<span class="sig-name descname"><span class="pre">step_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/optics.py#L287-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_methfessel_paxton" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">step_methfessel_paxton</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NDArray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/optics.py#L287-L296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.optics.step_methfessel_paxton" title="Link to this definition"></a></dt>
 <dd><p>S_n (x) = (1 + erf x)/2 - exp -x^2 * sum_i=1^n A_i H_{2i-1}(x)
 where H is a Hermite polynomial and
 A_i = (-1)^i / ( i! 4^i sqrt(pi) ).</p>
@@ -2628,7 +2628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for reading/manipulating/writing VASP output files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1660-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSVasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1660-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><code class="xref py py-class docutils literal notranslate"><span class="pre">Vasprun</span></code></a></p>
 <p>A highly optimized version of Vasprun that parses only eigenvalues for
 bandstructures. All other properties like structures, parameters,
@@ -2659,7 +2659,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.BSVasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1767-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1767-L1851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.BSVasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
@@ -2667,7 +2667,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3684-L3730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Chgcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3684-L3730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>CHGCAR file reader.</p>
 <dl class="field-list simple">
@@ -2681,7 +2681,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3714-L3725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3714-L3725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CHGCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2695,7 +2695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Chgcar.net_magnetization">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">net_magnetization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.net_magnetization" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">net_magnetization</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Chgcar.net_magnetization" title="Link to this definition"></a></dt>
 <dd><p>Net magnetic moment from Chgcar.</p>
 </dd></dl>
 
@@ -2703,12 +2703,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4324-L4394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Dynmat</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4324-L4394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>DYNMAT file reader.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.data" title="Link to this definition"></a></dt>
 <dd><p>A nested dict containing the DYNMAT data of the form:
 [atom &lt;int&gt;][disp &lt;int&gt;][‘dispvec’] =</p>
 <blockquote>
@@ -2733,7 +2733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies">
-<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4362-L4374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_frequencies</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4362-L4374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.get_phonon_frequencies" title="Link to this definition"></a></dt>
 <dd><p>Calculate phonon frequencies.</p>
 <p>WARNING: This method is most likely incorrect or suboptimal,
 hence for demonstration purposes only.</p>
@@ -2741,25 +2741,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.masses">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">masses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.masses" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">masses</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.masses" title="Link to this definition"></a></dt>
 <dd><p>The list of atomic masses.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.natoms" title="Link to this definition"></a></dt>
 <dd><p>The number of atoms.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.ndisps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndisps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.ndisps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ndisps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.ndisps" title="Link to this definition"></a></dt>
 <dd><p>The number of displacements.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Dynmat.nspecs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.nspecs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspecs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Dynmat.nspecs" title="Link to this definition"></a></dt>
 <dd><p>The number of species.</p>
 </dd></dl>
 
@@ -2767,12 +2767,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4997-L5121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Eigenval</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4997-L5121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>EIGENVAL file reader.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.filename" title="Link to this definition"></a></dt>
 <dd><p>The input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2783,7 +2783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.occu_tol">
-<span class="sig-name descname"><span class="pre">occu_tol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.occu_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">occu_tol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.occu_tol" title="Link to this definition"></a></dt>
 <dd><p>Tolerance for determining occupation in band properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2794,7 +2794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.ispin">
-<span class="sig-name descname"><span class="pre">ispin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ispin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.ispin" title="Link to this definition"></a></dt>
 <dd><p>Spin polarization tag.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2805,7 +2805,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nelect">
-<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nelect" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nelect" title="Link to this definition"></a></dt>
 <dd><p>Number of electrons.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2816,7 +2816,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nkpt">
-<span class="sig-name descname"><span class="pre">nkpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nkpt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpt</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nkpt" title="Link to this definition"></a></dt>
 <dd><p>Number of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2827,7 +2827,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2838,7 +2838,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints" title="Link to this definition"></a></dt>
 <dd><p>List of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2849,7 +2849,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.kpoints_weights">
-<span class="sig-name descname"><span class="pre">kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.kpoints_weights" title="Link to this definition"></a></dt>
 <dd><p>Weights of each kpoint in the BZ, should sum to 1.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2860,7 +2860,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Eigenvalues as a dict of {(spin): np.ndarray(shape=(nkpt, nbands, 2))}.
 This representation is based on actual ordering in VASP and is meant as an intermediate representation
 to be converted into proper objects. The kpoint index is 0-based (unlike the 1-based indexing in VASP).</p>
@@ -2886,7 +2886,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Eigenval.eigenvalue_band_properties" title="Link to this definition"></a></dt>
 <dd><p>Band properties from the eigenvalues as a tuple of
 (band gap, cbm, vbm, is_band_gap_direct).
 In the case of separate_spins=True,
@@ -2899,7 +2899,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3733-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Elfcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3733-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Read an ELFCAR file which contains the Electron Localization Function (ELF).</p>
 <p>For ELF, “total” key refers to Spin.up, and “diff” refers to Spin.down.</p>
@@ -2914,7 +2914,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3768-L3780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3768-L3780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a ELFCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2928,7 +2928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Elfcar.get_alpha">
-<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3782-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_alpha</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><span class="pre">VolumetricData</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3782-L3785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Elfcar.get_alpha" title="Link to this definition"></a></dt>
 <dd><p>Get the parameter alpha where ELF = 1/(1 + alpha^2).</p>
 </dd></dl>
 
@@ -2936,69 +2936,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L167-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KpointOptProps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">idos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_eigenvalues</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projected_magnetisation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">actual_kpoints_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_has_errors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L167-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Simple container class to store KPOINTS_OPT data in a separate namespace. Used by Vasprun.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints">
-<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights">
-<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.actual_kpoints_weights" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors">
-<span class="sig-name descname"><span class="pre">dos_has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dos_has_errors</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.dos_has_errors" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.efermi" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.eigenvalues" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.idos">
-<span class="sig-name descname"><span class="pre">idos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.idos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">idos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.idos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.pdos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues">
-<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_eigenvalues" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation">
-<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.projected_magnetisation" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.KpointOptProps.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.KpointOptProps.tdos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3658-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Locpot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3658-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.outputs.VolumetricData" title="pymatgen.io.vasp.outputs.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>LOCPOT file reader.</p>
 <dl class="field-list simple">
@@ -3011,7 +3011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Locpot.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3670-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3670-L3681"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Locpot.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a LOCPOT file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3027,7 +3027,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3952-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Oszicar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3952-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>OSZICAR parser for VASP.</p>
 <p>In general, while OSZICAR is useful for a quick look at the
@@ -3035,7 +3035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 instead, which gives far richer information.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.electronic_steps">
-<span class="sig-name descname"><span class="pre">electronic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.electronic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electronic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.electronic_steps" title="Link to this definition"></a></dt>
 <dd><p>All electronic steps as a list of list of dict. e.g.
 [[{“rms”: 160.0, “E”: 4507.24605593, “dE”: 4507.2, “N”: 1, “deps”: -17777.0, “ncg”: 16576}, …], [….]
 where electronic_steps[index] refers the list of electronic steps in one ionic_step,
@@ -3051,7 +3051,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.ionic_steps">
-<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>All ionic_steps as a list of dict, e.g.
 [{“dE”: -526.36, “E0”: -526.36024, “mag”: 0.0, “F”: -526.36024}, …]
 This is the typical output from VASP at the end of each ionic step. The stored dict might be different
@@ -3070,7 +3070,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.all_energies">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.all_energies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">all_energies</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.all_energies" title="Link to this definition"></a></dt>
 <dd><p>Compilation of all energies from all electronic steps and ionic steps
 as a tuple of list of energies, e.g.
 ((4507.24605593, 143.824705755, -512.073149912, …), …).</p>
@@ -3078,20 +3078,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4029-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4029-L4034"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Oszicar.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Oszicar.final_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1854-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1854-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Parser for data in OUTCAR that is not available in Vasprun.xml.</p>
 <p>Note, this class works a bit differently than most of the other
@@ -3101,7 +3101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 are always present.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.magnetization">
-<span class="sig-name descname"><span class="pre">magnetization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.magnetization" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magnetization</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.magnetization" title="Link to this definition"></a></dt>
 <dd><p>Magnetization on each ion as a tuple of dict, e.g.
 ({“d”: 0.0, “p”: 0.003, “s”: 0.002, “tot”: 0.005}, … )</p>
 <dl class="field-list simple">
@@ -3113,7 +3113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.chemical_shielding">
-<span class="sig-name descname"><span class="pre">chemical_shielding</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.chemical_shielding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">chemical_shielding</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.chemical_shielding" title="Link to this definition"></a></dt>
 <dd><p>Chemical shielding on each ion as a dictionary with core and valence contributions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3124,7 +3124,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor">
-<span class="sig-name descname"><span class="pre">unsym_cs_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unsym_cs_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.unsym_cs_tensor" title="Link to this definition"></a></dt>
 <dd><p>Unsymmetrized chemical shielding tensor matrixes on each ion as a list.
 e.g. [[[sigma11, sigma12, sigma13], [sigma21, sigma22, sigma23], [sigma31, sigma32, sigma33]], …]</p>
 <dl class="field-list simple">
@@ -3136,7 +3136,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution">
-<span class="sig-name descname"><span class="pre">cs_g0_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cs_g0_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_g0_contribution" title="Link to this definition"></a></dt>
 <dd><p>G=0 contribution to chemical shielding. 2D rank 3 matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3147,7 +3147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.cs_core_contribution">
-<span class="sig-name descname"><span class="pre">cs_core_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cs_core_contribution</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.cs_core_contribution" title="Link to this definition"></a></dt>
 <dd><p>Core contribution to chemical shielding. dict. e.g.
 {‘Mg’: -412.8, ‘C’: -200.5, ‘O’: -271.1}</p>
 <dl class="field-list simple">
@@ -3159,7 +3159,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.efg">
-<span class="sig-name descname"><span class="pre">efg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efg</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efg" title="Link to this definition"></a></dt>
 <dd><p>Electric Field Gradient (EFG) tensor on each ion as a tuple of dict, e.g.
 ({“cq”: 0.1, “eta”, 0.2, “nuclear_quadrupole_moment”: 0.3}, {“cq”: 0.7, “eta”, 0.8,
 “nuclear_quadrupole_moment”: 0.9}, …)</p>
@@ -3172,7 +3172,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.charge">
-<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.charge" title="Link to this definition"></a></dt>
 <dd><p>Charge on each ion as a tuple of dict, e.g.
 ({“p”: 0.154, “s”: 0.078, “d”: 0.0, “tot”: 0.232}, …)</p>
 <dl class="field-list simple">
@@ -3184,7 +3184,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.is_stopped">
-<span class="sig-name descname"><span class="pre">is_stopped</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.is_stopped" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_stopped</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.is_stopped" title="Link to this definition"></a></dt>
 <dd><p>True if OUTCAR is from a stopped run (using STOPCAR, see VASP Manual).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3195,7 +3195,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.run_stats">
-<span class="sig-name descname"><span class="pre">run_stats</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.run_stats" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_stats</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.run_stats" title="Link to this definition"></a></dt>
 <dd><p>Various useful run stats as a dict including “System time (sec)”, “Total CPU time used (sec)”,
 “Elapsed time (sec)”, “Maximum memory used (kb)”, “Average memory used (kb)”, “User time (sec)”, “cores”.</p>
 <dl class="field-list simple">
@@ -3207,7 +3207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.elastic_tensor">
-<span class="sig-name descname"><span class="pre">elastic_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.elastic_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">elastic_tensor</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.elastic_tensor" title="Link to this definition"></a></dt>
 <dd><p>Total elastic moduli (Kbar) is given in a 6x6 array matrix.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3218,7 +3218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.drift">
-<span class="sig-name descname"><span class="pre">drift</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.drift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">drift</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.drift" title="Link to this definition"></a></dt>
 <dd><p>Total drift for each step in eV/Atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3229,7 +3229,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.ngf">
-<span class="sig-name descname"><span class="pre">ngf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.ngf" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ngf</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.ngf" title="Link to this definition"></a></dt>
 <dd><p>Dimensions for the Augmentation grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3240,7 +3240,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.sampling_radii">
-<span class="sig-name descname"><span class="pre">sampling_radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.sampling_radii" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sampling_radii</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.sampling_radii" title="Link to this definition"></a></dt>
 <dd><p>Size of the sampling radii in VASP for the test charges for the electrostatic
 potential at each atom. Total array size is the number of elements present in the calculation.</p>
 <dl class="field-list simple">
@@ -3252,7 +3252,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.electrostatic_potential">
-<span class="sig-name descname"><span class="pre">electrostatic_potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.electrostatic_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">electrostatic_potential</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.electrostatic_potential" title="Link to this definition"></a></dt>
 <dd><p>Average electrostatic potential at each atomic position in order of
 the atoms in POSCAR.</p>
 <dl class="field-list simple">
@@ -3264,7 +3264,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy_contribs">
-<span class="sig-name descname"><span class="pre">final_energy_contribs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_contribs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy_contribs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_contribs" title="Link to this definition"></a></dt>
 <dd><p>Individual contributions to the total final energy as a dictionary.
 Include contributions from keys, e.g.:
 {‘DENC’: -505778.5184347, ‘EATOM’: 15561.06492564, ‘EBANDS’: -804.53201231, ‘EENTRO’: -0.08932659,
@@ -3279,7 +3279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3290,7 +3290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.filename">
-<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.filename" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">filename</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.filename" title="Link to this definition"></a></dt>
 <dd><p>Filename.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3301,7 +3301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy">
-<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy" title="Link to this definition"></a></dt>
 <dd><p>Final energy after extrapolation of sigma back to 0, i.e. energy(sigma-&gt;0).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3312,7 +3312,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp">
-<span class="sig-name descname"><span class="pre">final_energy_wo_entrp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_energy_wo_entrp</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_energy_wo_entrp" title="Link to this definition"></a></dt>
 <dd><p>Final energy before extrapolation of sigma, i.e. energy without entropy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3323,7 +3323,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.final_fr_energy">
-<span class="sig-name descname"><span class="pre">final_fr_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_fr_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">final_fr_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.final_fr_energy" title="Link to this definition"></a></dt>
 <dd><p>Final “free energy”, i.e. free energy TOTEN.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3334,7 +3334,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices">
-<span class="sig-name descname"><span class="pre">has_onsite_density_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_onsite_density_matrices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.has_onsite_density_matrices" title="Link to this definition"></a></dt>
 <dd><p>Boolean for if onsite density matrices have been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3345,7 +3345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lcalcpol" title="Link to this definition"></a></dt>
 <dd><p>If LCALCPOL has been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3356,7 +3356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.lepsilon" title="Link to this definition"></a></dt>
 <dd><p>If LEPSILON has been set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3367,7 +3367,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.nelect">
-<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.nelect" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nelect</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.nelect" title="Link to this definition"></a></dt>
 <dd><p>Returns the number of electrons in the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3378,7 +3378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.spin">
-<span class="sig-name descname"><span class="pre">spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.spin" title="Link to this definition"></a></dt>
 <dd><p>If spin-polarization was enabled via ISPIN.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3389,7 +3389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.total_mag">
-<span class="sig-name descname"><span class="pre">total_mag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.total_mag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">total_mag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.total_mag" title="Link to this definition"></a></dt>
 <dd><p>Total magnetization (in terms of the number of unpaired electrons).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3410,13 +3410,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3324-L3389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3324-L3389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten">
-<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3286-L3322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_avg_core_poten</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3286-L3322"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_avg_core_poten" title="Link to this definition"></a></dt>
 <dd><p>Read the core potential at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3431,7 +3431,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding">
-<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2422-L2453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_chemical_shielding</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2422-L2453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_chemical_shielding" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR chemical shieldings data. Only the second part “absolute, valence and core”
 will be parsed. And only the three right most field (ISO_SHIELDING, SPAN, SKEW) will be retrieved.</p>
 <dl class="simple">
@@ -3442,7 +3442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen">
-<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3243-L3284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_core_state_eigen</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3243-L3284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_core_state_eigen" title="Link to this definition"></a></dt>
 <dd><p>Read the core state eigenenergies at each ionic step.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3461,7 +3461,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_corrections">
-<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2642-L2661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_corrections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2642-L2661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_corrections" title="Link to this definition"></a></dt>
 <dd><p>Read the dipol qudropol corrections into
 self.data[“dipol_quadrupol_correction”].</p>
 <dl class="field-list simple">
@@ -3476,7 +3476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2478-L2496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_core_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2478-L2496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_core_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the core contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_core_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3486,7 +3486,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution">
-<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2455-L2476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_g0_contribution</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2455-L2476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_g0_contribution" title="Link to this definition"></a></dt>
 <dd><p>Parse the G0 contribution of NMR chemical shielding.</p>
 <dl class="simple">
 <dt>Set self.data[“cs_g0_contribution”] as:</dt><dd><p>list[list]: G0 contribution matrix.</p>
@@ -3496,7 +3496,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors">
-<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2498-L2532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cs_raw_symmetrized_tensors</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2498-L2532"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_cs_raw_symmetrized_tensors" title="Link to this definition"></a></dt>
 <dd><p>Parse the matrix form of NMR tensor before corrected to table.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3507,7 +3507,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor">
-<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2581-L2592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_elastic_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2581-L2592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_elastic_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the elastic tensor data.</p>
 <dl class="simple">
 <dt>Set self.data[“elastic_tensor”] as:</dt><dd><p>6x6 array corresponding to the elastic tensor from the OUTCAR.</p>
@@ -3517,13 +3517,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential">
-<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2325-L2344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_electrostatic_potential</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2325-L2344"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_electrostatic_potential" title="Link to this definition"></a></dt>
 <dd><p>Parse the eletrostatic potential for the last ionic step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift">
-<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3391-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_fermi_contact_shift</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3391-L3460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_fermi_contact_shift" title="Link to this definition"></a></dt>
 <dd><p>Read Fermi contact (isotropic) hyperfine coupling parameter.</p>
 <p>Output example:
 Fermi contact (isotropic) hyperfine coupling parameter (MHz)
@@ -3543,7 +3543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric">
-<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2363-L2420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_freq_dielectric</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2363-L2420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_freq_dielectric" title="Link to this definition"></a></dt>
 <dd><p>Parse the frequency dependent dielectric function (obtained with
 LOPTICS). Frequencies (in eV) are in self.frequencies, and dielectric
 tensor function is given as self.dielectric_tensor_function.</p>
@@ -3551,7 +3551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_igpar">
-<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2702-L2799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_igpar</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2702-L2799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_igpar" title="Link to this definition"></a></dt>
 <dd><p>Read IGPAR.</p>
 <p>See VASP sections “LBERRY, IGPAR, NPPSTR, DIPOL” for info on
 what these are.</p>
@@ -3568,7 +3568,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor">
-<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2801-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_internal_strain_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2801-L2845"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_internal_strain_tensor" title="Link to this definition"></a></dt>
 <dd><p>Read the internal strain tensor and populates
 self.internal_strain_tensor with an array of voigt notation
 tensors for each site.</p>
@@ -3576,28 +3576,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lcalcpol">
-<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3109-L3212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lcalcpol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3109-L3212"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lcalcpol" title="Link to this definition"></a></dt>
 <dd><p>Read the LCALCPOL.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon">
-<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2847-L2997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2847-L2997"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon" title="Link to this definition"></a></dt>
 <dd><p>Read a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic">
-<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2999-L3107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_lepsilon_ionic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2999-L3107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_lepsilon_ionic" title="Link to this definition"></a></dt>
 <dd><p>Read the ionic component of a LEPSILON run.</p>
 <p>TODO: Document the actual variables.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_neb">
-<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2663-L2700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_neb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">terminate_on_match</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2663-L2700"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_neb" title="Link to this definition"></a></dt>
 <dd><p>Read NEB data. This only works with OUTCARs from both normal
 VASP NEB calculations or from the CI NEB method implemented by
 Henkelman et al.</p>
@@ -3624,7 +3624,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg">
-<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2552-L2579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2552-L2579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg" title="Link to this definition"></a></dt>
 <dd><p>Parse the NMR Electric Field Gradient interpreted values.</p>
 <dl class="simple">
 <dt>Set self.data[“efg”] as:</dt><dd><p>Electric Field Gradient tensors as a list of dict in the order of atoms from OUTCAR.
@@ -3635,7 +3635,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor">
-<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2534-L2550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_nmr_efg_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">NDArray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2534-L2550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_nmr_efg_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parses the NMR Electric Field Gradient Raw Tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -3646,7 +3646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices">
-<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2602-L2640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_onsite_density_matrices</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2602-L2640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_onsite_density_matrices" title="Link to this definition"></a></dt>
 <dd><p>Parse the onsite density matrices.</p>
 <dl class="simple">
 <dt>Set self.data[“onsite_density_matrices”] as:</dt><dd><p>List with index corresponding to atom index in Structure.</p>
@@ -3656,7 +3656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pattern">
-<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2209-L2246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">patterns:</span> <span class="pre">dict[str,</span> <span class="pre">str],</span> <span class="pre">reverse:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">terminate_on_match:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2209-L2246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pattern" title="Link to this definition"></a></dt>
 <dd><p>General pattern reading. Use monty’s regrep method and take the same
 arguments.</p>
 <dl class="field-list simple">
@@ -3686,19 +3686,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor">
-<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2594-L2600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_piezo_tensor</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2594-L2600"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_piezo_tensor" title="Link to this definition"></a></dt>
 <dd><p>Parse the piezo tensor data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval">
-<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3214-L3241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_pseudo_zval</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3214-L3241"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_pseudo_zval" title="Link to this definition"></a></dt>
 <dd><p>Create a pseudopotential ZVAL dictionary.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Outcar.read_table_pattern">
-<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L2248-L2323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_table_pattern</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">header_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">row_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">footer_pattern:</span> <span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postprocess:</span> <span class="pre">Callable</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'str'&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">attribute_name:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">last_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">first_one_only:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L2248-L2323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Outcar.read_table_pattern" title="Link to this definition"></a></dt>
 <dd><dl>
 <dt>Parse table-like data. A table composes of three parts: header,</dt><dd><p>main body, footer. All the data matches “row pattern” in the main body
 will be returned.</p>
@@ -3753,12 +3753,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3788-L3949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Procar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3788-L3949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>PROCAR file reader.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.data">
-<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.data" title="Link to this definition"></a></dt>
 <dd><p>The PROCAR data of the form below. It should VASP uses 1-based indexing,
 but all indices are converted to 0-based here.
 { spin: nd.array accessed with (k-point index, band index, ion index, orbital index) }</p>
@@ -3771,7 +3771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.weights">
-<span class="sig-name descname"><span class="pre">weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.weights" title="Link to this definition"></a></dt>
 <dd><p>The weights associated with each k-point as an nd.array of length nkpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3782,7 +3782,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.phase_factors">
-<span class="sig-name descname"><span class="pre">phase_factors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.phase_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">phase_factors</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.phase_factors" title="Link to this definition"></a></dt>
 <dd><p>Phase factors, where present (e.g. LORBIT = 12). A dict of the form:
 { spin: complex nd.array accessed with (k-point index, band index, ion index, orbital index) }</p>
 <dl class="field-list simple">
@@ -3794,7 +3794,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3805,7 +3805,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nkpoints">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nkpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3816,7 +3816,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.nions">
-<span class="sig-name descname"><span class="pre">nions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nions</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.nions" title="Link to this definition"></a></dt>
 <dd><p>Number of ions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3832,7 +3832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_occupation">
-<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3925-L3949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_occupation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3925-L3949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_occupation" title="Link to this definition"></a></dt>
 <dd><p>Get the occupation for a particular orbital of a particular atom.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3856,7 +3856,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Procar.get_projection_on_elements">
-<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3899-L3923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_projection_on_elements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3899-L3923"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Procar.get_projection_on_elements" title="Link to this definition"></a></dt>
 <dd><p>Get a dict of projections on elements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3875,21 +3875,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.UnconvergedVASPWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5366-L5367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnconvergedVASPWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5366-L5367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.UnconvergedVASPWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Warning</span></code></p>
 <p>Warning for unconverged VASP run.</p>
 </dd></dl>
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VaspParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4037-L4038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4037-L4038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VaspParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.ParseError" title="pymatgen.io.core.ParseError"><code class="xref py py-class docutils literal notranslate"><span class="pre">ParseError</span></code></a></p>
 <p>Exception class for VASP parsing.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L184-L1657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Vasprun</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_skip</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_step_offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_projected_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_potcar_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occu_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">separate_spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exception_on_bad_xml</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L184-L1657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Vastly improved cElementTree-based parser for vasprun.xml files. Uses
 iterparse to support incremental parsing of large files.
@@ -3898,7 +3898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p><strong>VASP results</strong></p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.ionic_steps">
-<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.ionic_steps" title="Link to this definition"></a></dt>
 <dd><p>All ionic steps in the run as a list of {“structure”: structure at end of run,
 “electronic_steps”: {All electronic step data in vasprun file}, “stresses”: stress matrix}.</p>
 <dl class="field-list simple">
@@ -3910,7 +3910,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.tdos">
-<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.tdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.tdos" title="Link to this definition"></a></dt>
 <dd><p>Total dos calculated at the end of run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3921,7 +3921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.idos">
-<span class="sig-name descname"><span class="pre">idos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.idos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">idos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.idos" title="Link to this definition"></a></dt>
 <dd><p>Integrated dos calculated at the end of run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3932,7 +3932,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.pdos" title="Link to this definition"></a></dt>
 <dd><p>List of list of PDos objects. Access as pdos[atomindex][orbitalindex].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3943,7 +3943,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -3954,7 +3954,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.eigenvalues">
-<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Final eigenvalues as a dict of {(spin, kpoint index):[[eigenvalue, occu]]}.
 The kpoint index is 0-based (unlike the 1-based indexing in VASP).</p>
 <dl class="field-list simple">
@@ -3966,7 +3966,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues">
-<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_eigenvalues</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_eigenvalues" title="Link to this definition"></a></dt>
 <dd><p>Final projected eigenvalues as a dict of {spin: nd-array}.
 To access a particular value, you need to do
 Vasprun.projected_eigenvalues[spin][kpoint index][band index][atom index][orbital_index].
@@ -3980,7 +3980,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation">
-<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">projected_magnetisation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.projected_magnetisation" title="Link to this definition"></a></dt>
 <dd><p>Final projected magnetization as a numpy array with the
 shape (nkpoints, nbands, natoms, norbitals, 3). Where the last axis is the contribution in the
 3 Cartesian directions. This attribute is only set if spin-orbit coupling (LSORBIT = True) or
@@ -3994,7 +3994,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.other_dielectric">
-<span class="sig-name descname"><span class="pre">other_dielectric</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.other_dielectric" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">other_dielectric</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.other_dielectric" title="Link to this definition"></a></dt>
 <dd><p>Dictionary, with the tag comment as key, containing other variants of
 the real and imaginary part of the dielectric constant (e.g., computed by RPA) in function of
 the energy (frequency). Optical properties (e.g. absorption coefficient) can be obtained through this.
@@ -4010,7 +4010,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.nionic_steps">
-<span class="sig-name descname"><span class="pre">nionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.nionic_steps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nionic_steps</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.nionic_steps" title="Link to this definition"></a></dt>
 <dd><p>The total number of ionic steps. This number is always equal to the total number
 of steps in the actual run even if ionic_step_skip is used.</p>
 <dl class="field-list simple">
@@ -4022,7 +4022,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.force_constants">
-<span class="sig-name descname"><span class="pre">force_constants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.force_constants" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_constants</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.force_constants" title="Link to this definition"></a></dt>
 <dd><p>Force constants computed in phonon DFPT run(IBRION = 8).
 The data is a 4D numpy array of shape (natoms, natoms, 3, 3).</p>
 <dl class="field-list simple">
@@ -4034,7 +4034,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals">
-<span class="sig-name descname"><span class="pre">normalmode_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalmode_eigenvals</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvals" title="Link to this definition"></a></dt>
 <dd><p>Normal mode frequencies. 1D numpy array of size 3*natoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4045,7 +4045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs">
-<span class="sig-name descname"><span class="pre">normalmode_eigenvecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">normalmode_eigenvecs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.normalmode_eigenvecs" title="Link to this definition"></a></dt>
 <dd><p>Normal mode eigen vectors. 3D numpy array of shape (3*natoms, natoms, 3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4056,7 +4056,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.md_data">
-<span class="sig-name descname"><span class="pre">md_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">md_data</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_data" title="Link to this definition"></a></dt>
 <dd><p>Available only for ML MD runs, i.e., INCAR with ML_LMLFF = .TRUE. md_data is a list of
 dict with the following format: [{‘energy’: {‘e_0_energy’: -525.07195568, ‘e_fr_energy’: -525.07195568,
 ‘e_wo_entrp’: -525.07195568, ‘kinetic’: 3.17809233, ‘lattice kinetic’: 0.0, ‘nosekinetic’: 1.323e-5,
@@ -4071,7 +4071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.incar">
-<span class="sig-name descname"><span class="pre">incar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">incar</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.incar" title="Link to this definition"></a></dt>
 <dd><p>Incar object for parameters specified in INCAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4082,7 +4082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.parameters">
-<span class="sig-name descname"><span class="pre">parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">parameters</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.parameters" title="Link to this definition"></a></dt>
 <dd><p>Incar object with parameters that VASP actually used, including all defaults.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4093,7 +4093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints" title="Link to this definition"></a></dt>
 <dd><p>Kpoints object for KPOINTS specified in run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4104,7 +4104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.actual_kpoints">
-<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints" title="Link to this definition"></a></dt>
 <dd><p>List of actual kpoints, e.g. [[0.25, 0.125, 0.08333333], [-0.25, 0.125, 0.08333333],
 [0.25, 0.375, 0.08333333], ….].</p>
 <dl class="field-list simple">
@@ -4116,7 +4116,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights">
-<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">actual_kpoints_weights</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.actual_kpoints_weights" title="Link to this definition"></a></dt>
 <dd><p>List of kpoint weights, e.g. [0.04166667, 0.04166667, 0.04166667, 0.04166667,
 0.04166667, ….].</p>
 <dl class="field-list simple">
@@ -4128,7 +4128,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.atomic_symbols">
-<span class="sig-name descname"><span class="pre">atomic_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.atomic_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">atomic_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.atomic_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of atomic symbols, e.g. [“Li”, “Fe”, “Fe”, “P”, “P”, “P”].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4139,7 +4139,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.potcar_symbols">
-<span class="sig-name descname"><span class="pre">potcar_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.potcar_symbols" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potcar_symbols</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.potcar_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of POTCAR symbols. e.g. [“PAW_PBE Li 17Jan2003”, “PAW_PBE Fe 06Sep2000”, ..].</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4150,7 +4150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props">
-<span class="sig-name descname"><span class="pre">kpoints_opt_props</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_opt_props</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.kpoints_opt_props" title="Link to this definition"></a></dt>
 <dd><p>Object whose attributes are the data from KPOINTS_OPT (if present,
 else None). Attributes of the same name have the same format and meaning as Vasprun (or they are
 None if absent). Attributes are: tdos, idos, pdos, efermi, eigenvalues, projected_eigenvalues,
@@ -4214,13 +4214,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1245-L1357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1245-L1357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.calculate_efermi">
-<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1106-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_efermi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1106-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.calculate_efermi" title="Link to this definition"></a></dt>
 <dd><p>Calculate the Fermi level using a robust algorithm.</p>
 <p>Sometimes VASP can set the Fermi level inside a band
 due to issues in the way band occupancies are handled.
@@ -4230,13 +4230,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.complete_dos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos" title="Link to this definition"></a></dt>
 <dd><p>A CompleteDos object which incorporates the total DOS and all projected DOS.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos_normalized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">complete_dos_normalized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.complete_dos_normalized" title="Link to this definition"></a></dt>
 <dd><p>A CompleteDos object which incorporates the total DOS and all projected DOS.
 Normalized by the volume of the unit cell with units of states/eV/unit cell
 volume.</p>
@@ -4244,20 +4244,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged" title="Link to this definition"></a></dt>
 <dd><p>Whether a relaxation run has both ionically and
 electronically converged.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged_electronic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_electronic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_electronic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_electronic" title="Link to this definition"></a></dt>
 <dd><p>Whether electronic step converged in the final ionic step.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.converged_ionic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_ionic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">converged_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.converged_ionic" title="Link to this definition"></a></dt>
 <dd><p>Whether ionic step convergence has been reached, i.e. VASP
 exited before reaching the max ionic steps for a relaxation run.
 In case IBRION=0 (MD) or EDIFFG=0, returns True if the max ionic
@@ -4266,7 +4266,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.dielectric">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">dielectric</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.dielectric" title="Link to this definition"></a></dt>
 <dd><p>The real and imaginary part of the dielectric constant (e.g.,
 computed by RPA) in function of the energy (frequency).
 Optical properties (e.g. absorption coefficient) can be obtained through this.</p>
@@ -4283,7 +4283,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">eigenvalue_band_properties</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.eigenvalue_band_properties" title="Link to this definition"></a></dt>
 <dd><p>Band properties from the eigenvalues as a tuple,
 (band gap, cbm, vbm, is_band_gap_direct).
 In the case of separate_spins=True, the band gap, cbm, vbm, and is_band_gap_direct are each
@@ -4293,33 +4293,33 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilon_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilon_ionic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilon_ionic" title="Link to this definition"></a></dt>
 <dd><p>The ionic part of the static dielectric constant.
 Present when it’s a DFPT run (LEPSILON=TRUE) and IBRION=5, 6, 7 or 8.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilonassets">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets" title="Link to this definition"></a></dt>
 <dd><p>The static part of the dielectric constant.
 Present only when it’s a DFPT run (LEPSILON=TRUE).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets_wolfe</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">epsilonassets_wolfe</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.epsilonassets_wolfe" title="Link to this definition"></a></dt>
 <dd><p>The static part of the dielectric constant without any local
 field effects. Present only when it’s a DFPT run (LEPSILON=TRUE).</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.final_energy">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.final_energy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">final_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.final_energy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_band_structure">
-<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L870-L1049"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'smart'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_hybrid_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_kpoints_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L870-L1049"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_band_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4365,7 +4365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_computed_entry">
-<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L824-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_computed_entry</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inc_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">entry_id</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedStructureEntry" title="pymatgen.entries.computed_entries.ComputedStructureEntry"><span class="pre">ComputedStructureEntry</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.entries.html#pymatgen.entries.computed_entries.ComputedEntry" title="pymatgen.entries.computed_entries.ComputedEntry"><span class="pre">ComputedEntry</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L824-L868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_computed_entry" title="Link to this definition"></a></dt>
 <dd><p>Get a ComputedEntry or ComputedStructureEntry from the Vasprun.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4390,7 +4390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_potcars">
-<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1152-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1152-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_potcars" title="Link to this definition"></a></dt>
 <dd><p>Get the POTCAR from the specified path.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4408,7 +4408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.get_trajectory">
-<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1189-L1203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_trajectory</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1189-L1203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.get_trajectory" title="Link to this definition"></a></dt>
 <dd><p>Get a Trajectory, an alternative representation of self.structures
 as a single object. Forces are added as site properties.</p>
 <dl class="field-list simple">
@@ -4420,32 +4420,32 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.hubbards">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hubbards</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.hubbards" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">hubbards</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.hubbards" title="Link to this definition"></a></dt>
 <dd><p>Hubbard U values used for a GGA+U run, otherwise an empty dict.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.is_hubbard">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_hubbard" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_hubbard</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_hubbard" title="Link to this definition"></a></dt>
 <dd><p>Whether is a DFT+U run.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.is_spin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_spin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_spin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.is_spin" title="Link to this definition"></a></dt>
 <dd><p>Whether is spin-polarized.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.md_n_steps">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md_n_steps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_n_steps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">md_n_steps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.md_n_steps" title="Link to this definition"></a></dt>
 <dd><p>Number of steps for MD runs.</p>
 <p>Count all the actual MD steps if ML enabled.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">optical_absorption_coeff</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">optical_absorption_coeff</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.optical_absorption_coeff" title="Link to this definition"></a></dt>
 <dd><p>The optical absorption coefficient from the dielectric constants.
 Note that this method is only implemented for optical properties
 calculated with GGA and BSE.</p>
@@ -4453,7 +4453,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.run_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.run_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">run_type</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.run_type" title="Link to this definition"></a></dt>
 <dd><p>The run type. Currently detects GGA, metaGGA, HF, HSE, B3LYP,
 and hybrid functionals based on relevant INCAR tags. LDA is assigned if
 PAW POTCARs are used and no other functional is detected.</p>
@@ -4462,13 +4462,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.structures">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structures</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.structures" title="Link to this definition"></a></dt>
 <dd><p>List of Structures for each ionic step.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar">
-<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1219-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_charge_from_potcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1219-L1243"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_charge_from_potcar" title="Link to this definition"></a></dt>
 <dd><p>Update the charge of a structure based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4479,7 +4479,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec">
-<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L1205-L1217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">update_potcar_spec</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L1205-L1217"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Vasprun.update_potcar_spec" title="Link to this definition"></a></dt>
 <dd><p>Update the specs based on the POTCARs found.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4492,7 +4492,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3463-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VolumetricData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_aug</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3463-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.common.VolumetricData" title="pymatgen.io.common.VolumetricData"><code class="xref py py-class docutils literal notranslate"><span class="pre">VolumetricData</span></code></a></p>
 <p>Container for volumetric data that allows
 for reading/writing with Poscar-type data.</p>
@@ -4514,7 +4514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.parse_file">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3468-L3577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3468-L3577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.parse_file" title="Link to this definition"></a></dt>
 <dd><p>Parse a generic volumetric data file in the VASP like format.
 Used by subclasses for parsing files.</p>
 <dl class="field-list simple">
@@ -4532,7 +4532,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.VolumetricData.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L3579-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">file_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp4_compatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L3579-L3655"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.VolumetricData.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the VolumetricData object to a VASP compatible file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4548,7 +4548,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5281-L5363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">WSWQ</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nspin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">me_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5281-L5363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read a WSWQ file.
 The WSWQ file is used to calculation the wave function overlaps between:</p>
@@ -4574,7 +4574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nspin">
-<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nspin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspin</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nspin" title="Link to this definition"></a></dt>
 <dd><p>Number of spin channels</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4585,7 +4585,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nkpoints">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nkpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4596,7 +4596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.nbands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4607,7 +4607,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.me_real">
-<span class="sig-name descname"><span class="pre">me_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_real" title="Link to this definition"></a></dt>
 <dd><p>Real part of the overlap matrix elements</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4618,7 +4618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.me_imag">
-<span class="sig-name descname"><span class="pre">me_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.me_imag" title="Link to this definition"></a></dt>
 <dd><p>Imaginary part of the overlap matrix elements</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4629,13 +4629,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.data">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.data" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">data</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.data" title="Link to this definition"></a></dt>
 <dd><p>Complex overlap matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.WSWQ.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5318-L5363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5318-L5363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.WSWQ.from_file" title="Link to this definition"></a></dt>
 <dd><p>Construct a WSWQ object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4649,34 +4649,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id5">
-<span class="sig-name descname"><span class="pre">me_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id5" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id6">
-<span class="sig-name descname"><span class="pre">me_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">me_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id6" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id9">
-<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id9" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4446-L4994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavecar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'WAVECAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'normal'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'accurate'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'normal'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasp_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'std'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gam'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ncl'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4446-L4994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container for the (pseudo-) wavefunctions from VASP.</p>
 <p>Coefficients are read from the given WAVECAR file and the corresponding
@@ -4692,7 +4692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 (<a class="reference external" href="https://doi.org/10.1103/PhysRevMaterials.1.065001">https://doi.org/10.1103/PhysRevMaterials.1.065001</a>).</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.vasp_type">
-<span class="sig-name descname"><span class="pre">vasp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vasp_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vasp_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vasp_type" title="Link to this definition"></a></dt>
 <dd><p>String that determines VASP type the WAVECAR was generated with.
 One of ‘std’, ‘gam’, ‘ncl’.</p>
 <dl class="field-list simple">
@@ -4704,7 +4704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.nk">
-<span class="sig-name descname"><span class="pre">nk</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nk</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nk" title="Link to this definition"></a></dt>
 <dd><p>Number of k-points from the WAVECAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4715,7 +4715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.nb">
-<span class="sig-name descname"><span class="pre">nb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nb</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.nb" title="Link to this definition"></a></dt>
 <dd><p>Number of bands per k-point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4726,7 +4726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.encut">
-<span class="sig-name descname"><span class="pre">encut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.encut" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">encut</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.encut" title="Link to this definition"></a></dt>
 <dd><p>Energy cutoff (used to define G_{cut}).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4737,7 +4737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.efermi">
-<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.efermi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">efermi</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.efermi" title="Link to this definition"></a></dt>
 <dd><p>Fermi energy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4748,7 +4748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.a">
-<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.a" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">a</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.a" title="Link to this definition"></a></dt>
 <dd><p>Primitive lattice vectors of the cell (e.g. a_1 = self.a[0, :]).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4759,7 +4759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.b">
-<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.b" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">b</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.b" title="Link to this definition"></a></dt>
 <dd><p>Reciprocal lattice vectors of the cell (e.g. b_1 = self.b[0, :]).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4770,7 +4770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.vol">
-<span class="sig-name descname"><span class="pre">vol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.vol" title="Link to this definition"></a></dt>
 <dd><p>The volume of the unit cell in real space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4781,7 +4781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.kpoints">
-<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The list of k-points read from the WAVECAR file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -4792,7 +4792,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.band_energy">
-<span class="sig-name descname"><span class="pre">band_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.band_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_energy</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.band_energy" title="Link to this definition"></a></dt>
 <dd><p>The list of band eigenenergies (and corresponding occupancies) for each kpoint,
 where the first index corresponds to the index of the k-point (e.g. self.band_energy[kp]).</p>
 <dl class="field-list simple">
@@ -4804,7 +4804,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.Gpoints">
-<span class="sig-name descname"><span class="pre">Gpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.Gpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Gpoints</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.Gpoints" title="Link to this definition"></a></dt>
 <dd><p>The list of generated G-points for each k-point (a double list), which
 are used with the coefficients for each k-point and band to recreate
 the wavefunction (e.g. self.Gpoints[kp] is the list of G-points for
@@ -4822,7 +4822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.coeffs">
-<span class="sig-name descname"><span class="pre">coeffs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.coeffs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coeffs</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.coeffs" title="Link to this definition"></a></dt>
 <dd><p>The list of coefficients for each k-point and band for reconstructing the wavefunction.
 For non-spin-polarized, the first index corresponds to the kpoint and the second corresponds to the band
 (e.g. self.coeffs[kp][b] corresponds to k-point kp and band b). For spin-polarized calculations,
@@ -4858,7 +4858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc">
-<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4770-L4817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">evaluate_wavefunc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">complex64</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4770-L4817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.evaluate_wavefunc" title="Link to this definition"></a></dt>
 <dd><p>Evaluate the wavefunction for a given position, r.</p>
 <p>The wavefunction is given by the k-point and band. It is evaluated
 at the given position by summing over the components. Formally,</p>
@@ -4889,7 +4889,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.fft_mesh">
-<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4819-L4865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fft_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4819-L4865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.fft_mesh" title="Link to this definition"></a></dt>
 <dd><p>Place the coefficients of a wavefunction onto an fft mesh.</p>
 <p>Once the mesh has been obtained, a discrete fourier transform can be
 used to obtain real-space evaluation of the wavefunction. The output
@@ -4918,7 +4918,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.get_parchg">
-<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4867-L4954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parchg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spinor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">phase</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4867-L4954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.get_parchg" title="Link to this definition"></a></dt>
 <dd><p>Generate a Chgcar object, which is the charge density of the specified
 wavefunction.</p>
 <p>This function generates a Chgcar object with the charge density of the
@@ -4960,7 +4960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Wavecar.write_unks">
-<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4956-L4994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_unks</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4956-L4994"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Wavecar.write_unks" title="Link to this definition"></a></dt>
 <dd><p>Write the UNK files to the given directory.</p>
 <p>Write the cell-periodic part of the Bloch wavefunctions from the
 WAVECAR file to each of the UNK files. There will be one UNK file for
@@ -4982,7 +4982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5124-L5278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Waveder</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cder_real</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cder_imag</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5124-L5278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of the WAVEDER file.</p>
 <p>The LOPTICS tag produces a WAVEDER file which contains the derivative of the orbitals with respect to k.
@@ -5009,7 +5009,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder_real">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_real" title="Link to this definition"></a></dt>
 <dd><p>Real part of the derivative of the orbitals with respect to k.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5020,7 +5020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder_imag">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_imag" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder_imag" title="Link to this definition"></a></dt>
 <dd><p>Imaginary part of the derivative of the orbitals with respect to k.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5032,23 +5032,23 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Author: Miguel Dias Costa, Kamal Choudhary, Jimmy-Xuan Shen</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.cder">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">cder</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.cder" title="Link to this definition"></a></dt>
 <dd><p>The complex derivative of the orbitals with respect to k.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id10">
-<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_imag</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id10" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id11">
-<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cder_real</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id11" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_binary">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5188-L5229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_binary</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'complex64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float64'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'float32'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'complex64'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5188-L5229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_binary" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDER file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5067,7 +5067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.from_formatted">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5157-L5186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_formatted</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5157-L5186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.from_formatted" title="Link to this definition"></a></dt>
 <dd><p>Read the WAVEDERF file.</p>
 <p>Note: This file is only produced when LOPTICS is true and VASP has been
 recompiled after uncommenting the line that calls
@@ -5086,7 +5086,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states">
-<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L5256-L5278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orbital_derivative_between_states</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band_i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cart_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">2</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L5256-L5278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.get_orbital_derivative_between_states" title="Link to this definition"></a></dt>
 <dd><p>Get a float between bands band_i and band_j for k-point index,
 spin-channel and Cartesian direction.</p>
 <dl class="field-list simple">
@@ -5107,19 +5107,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nbands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nbands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nbands" title="Link to this definition"></a></dt>
 <dd><p>The number of bands.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nkpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nkpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nkpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nkpoints" title="Link to this definition"></a></dt>
 <dd><p>The number of k-points.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Waveder.nspin">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nspin" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nspin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Waveder.nspin" title="Link to this definition"></a></dt>
 <dd><p>The number of spin channels.</p>
 </dd></dl>
 
@@ -5127,12 +5127,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4093-L4321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Xdatcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">comment</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4093-L4321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>XDATCAR parser. Only tested with VASP 5.x files.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.structures">
-<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structures</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.structures" title="Link to this definition"></a></dt>
 <dd><p>List of structures parsed from XDATCAR.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5143,7 +5143,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.comment">
-<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.comment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">comment</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.comment" title="Link to this definition"></a></dt>
 <dd><p>Optional comment string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -5166,7 +5166,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.concatenate">
-<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4207-L4269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">concatenate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4207-L4269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.concatenate" title="Link to this definition"></a></dt>
 <dd><p>Concatenate structures in file to Xdatcar.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5185,7 +5185,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4271-L4310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ionicstep_start</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionicstep_end</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">significant_figures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4271-L4310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.get_str" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar to a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5200,21 +5200,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.natoms">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.natoms" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">natoms</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.natoms" title="Link to this definition"></a></dt>
 <dd><p>Sequence of number of sites of each type associated with the Poscar.
 Similar to 7th line in VASP 5+ Xdatcar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.site_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.site_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">site_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/outputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.site_symbols" title="Link to this definition"></a></dt>
 <dd><p>Sequence of symbols associated with the Xdatcar.
 Similar to 6th line in VASP 5+ Xdatcar.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.Xdatcar.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4312-L4321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4312-L4321"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.Xdatcar.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write Xdatcar into a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5231,7 +5231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_adjusted_fermi_level">
-<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4397-L4436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_adjusted_fermi_level</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_step</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4397-L4436"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_adjusted_fermi_level" title="Link to this definition"></a></dt>
 <dd><p>When running a band structure computation, the Fermi level needs to be
 taken from the static run that gave the charge density used for the non-self
 consistent band structure run. Sometimes this Fermi level is too low
@@ -5263,7 +5263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches">
-<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/outputs.py#L4041-L4090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_structure_from_vasp_multiple_branches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projections</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.BandStructure" title="pymatgen.electronic_structure.bandstructure.BandStructure"><span class="pre">BandStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/outputs.py#L4041-L4090"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.outputs.get_band_structure_from_vasp_multiple_branches" title="Link to this definition"></a></dt>
 <dd><p>Get band structure info from a VASP directory.</p>
 <p>It takes into account that a run can be divided in several branches named
 “branch_x”. If the run has not been divided in branches the method will
@@ -5314,21 +5314,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.BadInputSetWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2847-L2848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2853-L2854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad but legal VASP inputs.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.DictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1157-L1159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1157-L1159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.DictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Alias for VaspInputSet.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2648-L2737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2654-L2743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Input set to prepare VASP runs that can be digested by Lobster (See cohp.de).</p>
 <dl class="field-list simple">
@@ -5352,56 +5352,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.address_basis_file">
-<span class="sig-name descname"><span class="pre">address_basis_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.address_basis_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">address_basis_file</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.address_basis_file" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.ismear">
-<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">-5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.isym">
-<span class="sig-name descname"><span class="pre">isym</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.isym" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isym</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.isym" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis">
-<span class="sig-name descname"><span class="pre">user_supplied_basis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_supplied_basis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet.user_supplied_basis" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2383-L2443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2389-L2449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run. This DOES NOT do multiple stage runs.</p>
 <dl class="field-list simple">
@@ -5421,56 +5421,56 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.structure">
-<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2275-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2281-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write NEB inputs.</p>
 <p>Note that EDIFF is not on a per atom basis for this input set.</p>
@@ -5485,19 +5485,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscar" title="Link to this definition"></a></dt>
 <dd><p>Poscar for structure of first end point.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.poscars">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscars</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscars" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscars</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.poscars" title="Link to this definition"></a></dt>
 <dd><p>List of Poscars.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2329-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2335-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>NEB inputs has a special directory structure where inputs are in 00,
 01, 02, ….</p>
 <dl class="field-list simple">
@@ -5507,8 +5507,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <li><p><strong>make_dir_if_not_present</strong> (<em>bool</em>) – Set to True if you want the
 directory (and the whole path) to be created if it is not
 present.</p></li>
-<li><p><strong>write_cif</strong> (<em>bool</em>) – If true, writes a cif along with each POSCAR.</p></li>
-<li><p><strong>write_path_cif</strong> (<em>bool</em>) – If true, writes a cif for each image.</p></li>
+<li><p><strong>write_cif</strong> (<em>bool</em>) – If true, writes a CIF along with each POSCAR.</p></li>
+<li><p><strong>write_path_cif</strong> (<em>bool</em>) – If true, writes a CIF for each image.</p></li>
 <li><p><strong>write_endpoint_inputs</strong> (<em>bool</em>) – If true, writes input files for
 running endpoint calculations.</p></li>
 </ul>
@@ -5520,7 +5520,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1204-L1229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1204-L1229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Standard implementation of VaspInputSet utilizing parameters in the MIT
 High-throughput project.
@@ -5545,14 +5545,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2978-L3080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2984-L3086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MP input set for generating frequency dependent dielectrics.</p>
 <p>Two modes are supported: “IPA” or “RPA”.
@@ -5586,38 +5586,38 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES">
-<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('IPA',</span> <span class="pre">'RPA')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('IPA',</span> <span class="pre">'RPA')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar">
-<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.copy_wavecar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>Generate gamma center k-points mesh grid for optical calculation. It is not
 mandatory for ‘ALGO = Exact’, but is requested by ‘ALGO = CHI’ calculation.</p>
@@ -5625,39 +5625,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'IPA'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'IPA'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.nkred">
-<span class="sig-name descname"><span class="pre">nkred</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nkred" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nkred</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.nkred" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">400</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">400</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1537-L1654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1543-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of a VaspInputSet for HSE band structure computations.</p>
 <p>Remember that HSE band structures must be self-consistent in VASP. A band structure
@@ -5697,83 +5697,83 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints">
-<span class="sig-name descname"><span class="pre">added_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">added_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.added_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.dedos">
-<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.02</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.dedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.02</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.dedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density">
-<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_line_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'gap'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'gap'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.optics" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density">
-<span class="sig-name descname"><span class="pre">zero_weighted_reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_weighted_reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet.zero_weighted_reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSERelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1352-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSERelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1352-L1356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Same as the MPRelaxSet, but with HSE parameters.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'All',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'HFSCREEN':</span> <span class="pre">0.2,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LHFCALC':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'PRECFOCK':</span> <span class="pre">'Fast',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">50},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSERelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2446-L2528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2452-L2534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>This a modified version of the old MITMDSet pre 2018/03/12.</p>
 <p>This set serves as the basis for the amorphous skyline paper.</p>
@@ -5803,69 +5803,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMetalRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1331-L1349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMetalRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1331-L1349"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing parameters in the public
 Materials Project, but with tuning for metals. Key things are a denser
 k point density, and a.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMetalRelaxSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
@@ -5873,7 +5873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1875-L1947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1881-L1953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNMRSet.</p>
 <dl class="field-list simple">
@@ -5901,51 +5901,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.isotopes">
-<span class="sig-name descname"><span class="pre">isotopes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.isotopes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">isotopes</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.isotopes" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'efg'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'efg'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'cs'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1657-L1770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1663-L1776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNonSCFSet. Typically, you would use the classmethod
 from_prev_calc to initialize from a previous SCF run.</p>
@@ -5976,76 +5976,76 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.dedos">
-<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.005</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.dedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.005</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.dedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density">
-<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">kpoints_line_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">20</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_line_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the KPOINTS configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'line'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.nedos">
-<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nedos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nedos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.nedos" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.optics" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">optics</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.optics" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1232-L1248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1232-L1248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing parameters in the public
 Materials Project. Typically, the pseudopotentials chosen contain more
@@ -6064,14 +6064,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1773-L1872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1779-L1878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>An input set for running spin-orbit coupling (SOC) calculations.</p>
 <dl class="field-list simple">
@@ -6098,69 +6098,69 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar">
-<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_chgcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.copy_chgcar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.magmom">
-<span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Vector3D</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1.2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.saxis">
-<span class="sig-name descname"><span class="pre">saxis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.saxis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">saxis</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Tuple3Ints</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1)</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.saxis" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure.</p>
 </dd></dl>
 
@@ -6168,7 +6168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1251-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1251-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a relaxation input set using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -6220,34 +6220,34 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 The Journal of Physical Chemistry Letters 0, 11 DOI: 10.1021/acs.jpclett.0c02405</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'ALL',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'EDIFFG':</span> <span class="pre">-0.02,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LELF':</span> <span class="pre">False,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'Auto',</span> <span class="pre">'LVTOT':</span> <span class="pre">True,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'METAGGA':</span> <span class="pre">'R2SCAN',</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'ALL',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'EDIFFG':</span> <span class="pre">-0.02,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LELF':</span> <span class="pre">False,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'Auto',</span> <span class="pre">'LVTOT':</span> <span class="pre">True,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'METAGGA':</span> <span class="pre">'R2SCAN',</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear">
-<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap">
-<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.bandgap" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_54'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1493-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1499-L1540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="pymatgen.io.vasp.sets.MPScanRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPScanRelaxSet</span></code></a></p>
 <p>Create input files for a static calculation using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -6267,35 +6267,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1359-L1416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1359-L1422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a static calculation.</p>
 <dl class="field-list simple">
@@ -6318,51 +6318,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.lcalcpol">
-<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lcalcpol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lcalcpol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lcalcpol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.lepsilon">
-<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lepsilon" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lepsilon</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.lepsilon" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply">
-<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">small_gap_multiply</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet.small_gap_multiply" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1950-L1983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1956-L1989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="http://materialsvirtuallab.org">http://materialsvirtuallab.org</a>) for various research.</p>
@@ -6388,25 +6388,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet.potim">
-<span class="sig-name descname"><span class="pre">potim</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.015</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.potim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">potim</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.015</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet.potim" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2183-L2246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2189-L2252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP input files for grain boundary calculations, slab or bulk.</p>
 <dl class="field-list simple">
@@ -6428,42 +6428,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.is_metal">
-<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.is_metal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_metal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.is_metal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.k_product">
-<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.k_product" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">40</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.k_product" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>k_product is kpoint number * length for a &amp; b directions, also for c direction
 in bulk calculations Automatic mesh &amp; Gamma is the default setting.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet.slab_mode">
-<span class="sig-name descname"><span class="pre">slab_mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.slab_mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">slab_mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet.slab_mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1986-L2099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1992-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="http://materialsvirtuallab.org">http://materialsvirtuallab.org</a>) for various research. This is a
@@ -6503,27 +6503,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-08,</span> <span class="pre">'IBRION':</span> <span class="pre">-1,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">True,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.01},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">100},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag_sv_GW',</span> <span class="pre">'Al':</span> <span class="pre">'Al_GW',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar_GW',</span> <span class="pre">'As':</span> <span class="pre">'As_GW',</span> <span class="pre">'At':</span> <span class="pre">'At_d_GW',</span> <span class="pre">'Au':</span> <span class="pre">'Au_sv_GW',</span> <span class="pre">'B':</span> <span class="pre">'B_GW',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv_GW',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv_GW',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d_GW',</span> <span class="pre">'Br':</span> <span class="pre">'Br_GW',</span> <span class="pre">'C':</span> <span class="pre">'C_GW',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv_GW',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd_sv_GW',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce_GW',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl_GW',</span> <span class="pre">'Co':</span> <span class="pre">'Co_sv_GW',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_sv_GW',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv_GW',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_sv_GW',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F_GW',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_sv_GW',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d_GW',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d_GW',</span> <span class="pre">'H':</span> <span class="pre">'H_GW',</span> <span class="pre">'He':</span> <span class="pre">'He_GW',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_sv_GW',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg_sv_GW',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I_GW',</span> <span class="pre">'In':</span> <span class="pre">'In_d_GW',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir_sv_GW',</span> <span class="pre">'K':</span> <span class="pre">'K_sv_GW',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr_GW',</span> <span class="pre">'La':</span> <span class="pre">'La_GW',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv_GW',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_sv_GW',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_sv_GW',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv_GW',</span> <span class="pre">'N':</span> <span class="pre">'N_GW',</span> <span class="pre">'Na':</span> <span class="pre">'Na_sv_GW',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv_GW',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne_GW',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_sv_GW',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O_GW',</span> <span class="pre">'Os':</span> <span class="pre">'Os_sv_GW',</span> <span class="pre">'P':</span> <span class="pre">'P_GW',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d_GW',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd_sv_GW',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d_GW',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt_sv_GW',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv_GW',</span> <span class="pre">'Re':</span> <span class="pre">'Re_sv_GW',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_sv_GW',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn_d_GW',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_sv_GW',</span> <span class="pre">'S':</span> <span class="pre">'S_GW',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb_d_GW',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv_GW',</span> <span class="pre">'Se':</span> <span class="pre">'Se_GW',</span> <span class="pre">'Si':</span> <span class="pre">'Si_GW',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d_GW',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv_GW',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_sv_GW',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_sv_GW',</span> <span class="pre">'Te':</span> <span class="pre">'Te_GW',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv_GW',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d_GW',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv_GW',</span> <span class="pre">'W':</span> <span class="pre">'W_sv_GW',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe_GW',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv_GW',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn_sv_GW',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv_GW'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-08,</span> <span class="pre">'IBRION':</span> <span class="pre">-1,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">True,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.01},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">100},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag_sv_GW',</span> <span class="pre">'Al':</span> <span class="pre">'Al_GW',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar_GW',</span> <span class="pre">'As':</span> <span class="pre">'As_GW',</span> <span class="pre">'At':</span> <span class="pre">'At_d_GW',</span> <span class="pre">'Au':</span> <span class="pre">'Au_sv_GW',</span> <span class="pre">'B':</span> <span class="pre">'B_GW',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv_GW',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv_GW',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d_GW',</span> <span class="pre">'Br':</span> <span class="pre">'Br_GW',</span> <span class="pre">'C':</span> <span class="pre">'C_GW',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv_GW',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd_sv_GW',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce_GW',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl_GW',</span> <span class="pre">'Co':</span> <span class="pre">'Co_sv_GW',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_sv_GW',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv_GW',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_sv_GW',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F_GW',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_sv_GW',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d_GW',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d_GW',</span> <span class="pre">'H':</span> <span class="pre">'H_GW',</span> <span class="pre">'He':</span> <span class="pre">'He_GW',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_sv_GW',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg_sv_GW',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I_GW',</span> <span class="pre">'In':</span> <span class="pre">'In_d_GW',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir_sv_GW',</span> <span class="pre">'K':</span> <span class="pre">'K_sv_GW',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr_GW',</span> <span class="pre">'La':</span> <span class="pre">'La_GW',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv_GW',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_sv_GW',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_sv_GW',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv_GW',</span> <span class="pre">'N':</span> <span class="pre">'N_GW',</span> <span class="pre">'Na':</span> <span class="pre">'Na_sv_GW',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv_GW',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne_GW',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_sv_GW',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O_GW',</span> <span class="pre">'Os':</span> <span class="pre">'Os_sv_GW',</span> <span class="pre">'P':</span> <span class="pre">'P_GW',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d_GW',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd_sv_GW',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d_GW',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt_sv_GW',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv_GW',</span> <span class="pre">'Re':</span> <span class="pre">'Re_sv_GW',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_sv_GW',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn_d_GW',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_sv_GW',</span> <span class="pre">'S':</span> <span class="pre">'S_GW',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb_d_GW',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv_GW',</span> <span class="pre">'Se':</span> <span class="pre">'Se_GW',</span> <span class="pre">'Si':</span> <span class="pre">'Si_GW',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d_GW',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv_GW',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_sv_GW',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_sv_GW',</span> <span class="pre">'Te':</span> <span class="pre">'Te_GW',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv_GW',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d_GW',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv_GW',</span> <span class="pre">'W':</span> <span class="pre">'W_sv_GW',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe_GW',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv_GW',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn_sv_GW',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv_GW'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_54'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES">
-<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('DIAG',</span> <span class="pre">'GW',</span> <span class="pre">'STATIC',</span> <span class="pre">'BSE')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">SUPPORTED_MODES</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('DIAG',</span> <span class="pre">'GW',</span> <span class="pre">'STATIC',</span> <span class="pre">'BSE')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.SUPPORTED_MODES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar">
-<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy_wavecar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.copy_wavecar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2084-L2099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2090-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of VASP input files for GW or BSE calculations from a
 directory of previous Exact Diag VASP run.</p>
 <dl class="field-list simple">
@@ -6543,51 +6543,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.mode">
-<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'STATIC'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.mode" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mode</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'STATIC'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.mode" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.nbands">
-<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.nbands_factor">
-<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nbands_factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">5</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.nbands_factor" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.ncores">
-<span class="sig-name descname"><span class="pre">ncores</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.ncores" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ncores</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">16</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.ncores" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density">
-<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reciprocal_density</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">100</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.reciprocal_density" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2531-L2593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2537-L2599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run in NPT ensemble.</p>
 <p class="rubric">Notes</p>
@@ -6595,51 +6595,51 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 value of ENCUT, which is 1.5 * ENMAX.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'ISYM':</span> <span class="pre">0,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">0,</span> <span class="pre">'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Cu':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Nb':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'Re':</span> <span class="pre">0,</span> <span class="pre">'Ta':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">2,</span> <span class="pre">'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Cu':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Nb':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'O':</span> <span class="pre">{'Ag':</span> <span class="pre">1.5,</span> <span class="pre">'Co':</span> <span class="pre">3.4,</span> <span class="pre">'Cr':</span> <span class="pre">3.5,</span> <span class="pre">'Cu':</span> <span class="pre">4,</span> <span class="pre">'Fe':</span> <span class="pre">4.0,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Nb':</span> <span class="pre">1.5,</span> <span class="pre">'Ni':</span> <span class="pre">6,</span> <span class="pre">'Re':</span> <span class="pre">2,</span> <span class="pre">'Ta':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">3.1,</span> <span class="pre">'W':</span> <span class="pre">4.0},</span> <span class="pre">'S':</span> <span class="pre">{'Fe':</span> <span class="pre">1.9,</span> <span class="pre">'Mn':</span> <span class="pre">2.5}},</span> <span class="pre">'LORBIT':</span> <span class="pre">'11',</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NELMIN':</span> <span class="pre">6,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'length':</span> <span class="pre">25},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">{'hash':</span> <span class="pre">'d6854224d20e3de6e6fd7399503791d1',</span> <span class="pre">'symbol':</span> <span class="pre">'Ac'},</span> <span class="pre">'Ag':</span> <span class="pre">{'hash':</span> <span class="pre">'e8ffa02fe3f3a51338ac1ac91ae968b9',</span> <span class="pre">'symbol':</span> <span class="pre">'Ag'},</span> <span class="pre">'Al':</span> <span class="pre">{'hash':</span> <span class="pre">'a6fd9a46aec185f4ad2acd0cbe4ae2fa',</span> <span class="pre">'symbol':</span> <span class="pre">'Al'},</span> <span class="pre">'Ar':</span> <span class="pre">{'hash':</span> <span class="pre">'e782fc6292623b396091bf8b871c272f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ar'},</span> <span class="pre">'As':</span> <span class="pre">{'hash':</span> <span class="pre">'8005364db225a254e52cba350bedd032',</span> <span class="pre">'symbol':</span> <span class="pre">'As'},</span> <span class="pre">'Au':</span> <span class="pre">{'hash':</span> <span class="pre">'a9182d436a13194b744640ac940ab9b0',</span> <span class="pre">'symbol':</span> <span class="pre">'Au'},</span> <span class="pre">'B':</span> <span class="pre">{'hash':</span> <span class="pre">'18ed2875dfa6305324cec3d7d59273ae',</span> <span class="pre">'symbol':</span> <span class="pre">'B'},</span> <span class="pre">'Ba':</span> <span class="pre">{'hash':</span> <span class="pre">'c0477913afb63dfae3439f3534fbf0ed',</span> <span class="pre">'symbol':</span> <span class="pre">'Ba_sv'},</span> <span class="pre">'Be':</span> <span class="pre">{'hash':</span> <span class="pre">'fb974e44d56a8c62c6bbd1a1eb70c3a7',</span> <span class="pre">'symbol':</span> <span class="pre">'Be'},</span> <span class="pre">'Bi':</span> <span class="pre">{'hash':</span> <span class="pre">'e29661c79d59abae3b3ba69eae24b1a5',</span> <span class="pre">'symbol':</span> <span class="pre">'Bi'},</span> <span class="pre">'Br':</span> <span class="pre">{'hash':</span> <span class="pre">'40f9594b4506684a69158c8975cfb9d6',</span> <span class="pre">'symbol':</span> <span class="pre">'Br'},</span> <span class="pre">'C':</span> <span class="pre">{'hash':</span> <span class="pre">'c0a8167dbb174fe492a3db7f5006c0f8',</span> <span class="pre">'symbol':</span> <span class="pre">'C'},</span> <span class="pre">'Ca':</span> <span class="pre">{'hash':</span> <span class="pre">'eb006721e214c04b3c13146e81b3a27d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ca_sv'},</span> <span class="pre">'Cd':</span> <span class="pre">{'hash':</span> <span class="pre">'0506b2d0ac28d5fe2b5ced77a701aa86',</span> <span class="pre">'symbol':</span> <span class="pre">'Cd'},</span> <span class="pre">'Ce':</span> <span class="pre">{'hash':</span> <span class="pre">'ff3a09f2ff91798e58eb4b9854e9be4a',</span> <span class="pre">'symbol':</span> <span class="pre">'Ce'},</span> <span class="pre">'Cl':</span> <span class="pre">{'hash':</span> <span class="pre">'779b9901046c78fe51c5d80224642aeb',</span> <span class="pre">'symbol':</span> <span class="pre">'Cl'},</span> <span class="pre">'Co':</span> <span class="pre">{'hash':</span> <span class="pre">'b169bca4e137294d2ab3df8cbdd09083',</span> <span class="pre">'symbol':</span> <span class="pre">'Co'},</span> <span class="pre">'Cr':</span> <span class="pre">{'hash':</span> <span class="pre">'82c14307937c7509fda4e9bc023d243d',</span> <span class="pre">'symbol':</span> <span class="pre">'Cr'},</span> <span class="pre">'Cs':</span> <span class="pre">{'hash':</span> <span class="pre">'096b53a7d80cc0086976bcda50d536e5',</span> <span class="pre">'symbol':</span> <span class="pre">'Cs_sv'},</span> <span class="pre">'Cu':</span> <span class="pre">{'hash':</span> <span class="pre">'8ca4e43a30de0c397e51f16bbb20d678',</span> <span class="pre">'symbol':</span> <span class="pre">'Cu'},</span> <span class="pre">'Dy':</span> <span class="pre">{'hash':</span> <span class="pre">'d4a05220ab0a2d4c03a76872ea724a1e',</span> <span class="pre">'symbol':</span> <span class="pre">'Dy_3'},</span> <span class="pre">'Er':</span> <span class="pre">{'hash':</span> <span class="pre">'daa65a04877317f8c3c593ddeaa8a132',</span> <span class="pre">'symbol':</span> <span class="pre">'Er_3'},</span> <span class="pre">'Eu':</span> <span class="pre">{'hash':</span> <span class="pre">'d466d046adf21f6146ee9644049ea268',</span> <span class="pre">'symbol':</span> <span class="pre">'Eu'},</span> <span class="pre">'F':</span> <span class="pre">{'hash':</span> <span class="pre">'180141c33d032bfbfff30b3bea9d23dd',</span> <span class="pre">'symbol':</span> <span class="pre">'F'},</span> <span class="pre">'Fe':</span> <span class="pre">{'hash':</span> <span class="pre">'9530da8244e4dac17580869b4adab115',</span> <span class="pre">'symbol':</span> <span class="pre">'Fe'},</span> <span class="pre">'Ga':</span> <span class="pre">{'hash':</span> <span class="pre">'6e0b9d58412b1bfcd7252aff13d476c2',</span> <span class="pre">'symbol':</span> <span class="pre">'Ga'},</span> <span class="pre">'Gd':</span> <span class="pre">{'hash':</span> <span class="pre">'1f0d42b1e5f6769d319d3f247992aeb9',</span> <span class="pre">'symbol':</span> <span class="pre">'Gd'},</span> <span class="pre">'Ge':</span> <span class="pre">{'hash':</span> <span class="pre">'79e788788c31e196a460553010512d3f',</span> <span class="pre">'symbol':</span> <span class="pre">'Ge'},</span> <span class="pre">'H':</span> <span class="pre">{'hash':</span> <span class="pre">'bb43c666e3d36577264afe07669e9582',</span> <span class="pre">'symbol':</span> <span class="pre">'H'},</span> <span class="pre">'He':</span> <span class="pre">{'hash':</span> <span class="pre">'47f9434aa3db96c85d7c4b3e4c2df09b',</span> <span class="pre">'symbol':</span> <span class="pre">'He'},</span> <span class="pre">'Hf':</span> <span class="pre">{'hash':</span> <span class="pre">'b113f150cbf9c736f8244a6c25b0482e',</span> <span class="pre">'symbol':</span> <span class="pre">'Hf'},</span> <span class="pre">'Hg':</span> <span class="pre">{'hash':</span> <span class="pre">'c2f15dfb5fd53396c5427635e5019160',</span> <span class="pre">'symbol':</span> <span class="pre">'Hg'},</span> <span class="pre">'Ho':</span> <span class="pre">{'hash':</span> <span class="pre">'661891464a27e87cf7e1324dd1893b77',</span> <span class="pre">'symbol':</span> <span class="pre">'Ho_3'},</span> <span class="pre">'I':</span> <span class="pre">{'hash':</span> <span class="pre">'f4ff16a495dd361ff5824ee61b418bb0',</span> <span class="pre">'symbol':</span> <span class="pre">'I'},</span> <span class="pre">'In':</span> <span class="pre">{'hash':</span> <span class="pre">'7df38c0cdb4e6d9a9b93f09d690bb3ae',</span> <span class="pre">'symbol':</span> <span class="pre">'In'},</span> <span class="pre">'Ir':</span> <span class="pre">{'hash':</span> <span class="pre">'dbcf7dcc6f4fb40df7b3d26904f60a66',</span> <span class="pre">'symbol':</span> <span class="pre">'Ir'},</span> <span class="pre">'K':</span> <span class="pre">{'hash':</span> <span class="pre">'3e84f86d37f203a4fb01de36af57e430',</span> <span class="pre">'symbol':</span> <span class="pre">'K_sv'},</span> <span class="pre">'Kr':</span> <span class="pre">{'hash':</span> <span class="pre">'39b9b85ae3982e6c012fb549b2840ce5',</span> <span class="pre">'symbol':</span> <span class="pre">'Kr'},</span> <span class="pre">'La':</span> <span class="pre">{'hash':</span> <span class="pre">'9b3ce03d18f7c0b40471a817ff91b287',</span> <span class="pre">'symbol':</span> <span class="pre">'La'},</span> <span class="pre">'Li':</span> <span class="pre">{'hash':</span> <span class="pre">'65e83282d1707ec078c1012afbd05be8',</span> <span class="pre">'symbol':</span> <span class="pre">'Li'},</span> <span class="pre">'Lu':</span> <span class="pre">{'hash':</span> <span class="pre">'d40a90babf1224b88ffb4c3273ac3848',</span> <span class="pre">'symbol':</span> <span class="pre">'Lu_3'},</span> <span class="pre">'Mg':</span> <span class="pre">{'hash':</span> <span class="pre">'1771eb72adbbfa6310d66e7517e49930',</span> <span class="pre">'symbol':</span> <span class="pre">'Mg'},</span> <span class="pre">'Mn':</span> <span class="pre">{'hash':</span> <span class="pre">'d082dba29b57ab59b3165e605dbf71b8',</span> <span class="pre">'symbol':</span> <span class="pre">'Mn'},</span> <span class="pre">'Mo':</span> <span class="pre">{'hash':</span> <span class="pre">'84e18fd84a98e3d7fa8f055952410df0',</span> <span class="pre">'symbol':</span> <span class="pre">'Mo_pv'},</span> <span class="pre">'N':</span> <span class="pre">{'hash':</span> <span class="pre">'b98fd027ddebc67da4063ff2cabbc04b',</span> <span class="pre">'symbol':</span> <span class="pre">'N'},</span> <span class="pre">'Na':</span> <span class="pre">{'hash':</span> <span class="pre">'1a89e79f7e21d99e8cf5788979f6a987',</span> <span class="pre">'symbol':</span> <span class="pre">'Na'},</span> <span class="pre">'Nb':</span> <span class="pre">{'hash':</span> <span class="pre">'7bcee99a4dc3094be0f9fd7961c02966',</span> <span class="pre">'symbol':</span> <span class="pre">'Nb_pv'},</span> <span class="pre">'Nd':</span> <span class="pre">{'hash':</span> <span class="pre">'0c64e63070cee837c967283fffa001df',</span> <span class="pre">'symbol':</span> <span class="pre">'Nd'},</span> <span class="pre">'Ne':</span> <span class="pre">{'hash':</span> <span class="pre">'52064eee378b9e37a295a674f1c278f0',</span> <span class="pre">'symbol':</span> <span class="pre">'Ne'},</span> <span class="pre">'Ni':</span> <span class="pre">{'hash':</span> <span class="pre">'653f5772e68b2c7fd87ffd1086c0d710',</span> <span class="pre">'symbol':</span> <span class="pre">'Ni'},</span> <span class="pre">'Np':</span> <span class="pre">{'hash':</span> <span class="pre">'20cb30b714200c4db870550b288ac4cd',</span> <span class="pre">'symbol':</span> <span class="pre">'Np'},</span> <span class="pre">'O':</span> <span class="pre">{'hash':</span> <span class="pre">'7a25bc5b9a5393f46600a4939d357982',</span> <span class="pre">'symbol':</span> <span class="pre">'O'},</span> <span class="pre">'Os':</span> <span class="pre">{'hash':</span> <span class="pre">'35c2cb48d48a9c38c40fb82bbe70626d',</span> <span class="pre">'symbol':</span> <span class="pre">'Os'},</span> <span class="pre">'P':</span> <span class="pre">{'hash':</span> <span class="pre">'7dc3393307131ae67785a0cdacb61d5f',</span> <span class="pre">'symbol':</span> <span class="pre">'P'},</span> <span class="pre">'Pa':</span> <span class="pre">{'hash':</span> <span class="pre">'a1fdb1089d0727f415416ec8082246ba',</span> <span class="pre">'symbol':</span> <span class="pre">'Pa'},</span> <span class="pre">'Pb':</span> <span class="pre">{'hash':</span> <span class="pre">'704c2c967247d7f84090d2536c91877d',</span> <span class="pre">'symbol':</span> <span class="pre">'Pb'},</span> <span class="pre">'Pd':</span> <span class="pre">{'hash':</span> <span class="pre">'a395eb3aaf2fcab12fac3030a1146f61',</span> <span class="pre">'symbol':</span> <span class="pre">'Pd'},</span> <span class="pre">'Pm':</span> <span class="pre">{'hash':</span> <span class="pre">'a2c9485ea86b2a7cf175077e6e5c7b3e',</span> <span class="pre">'symbol':</span> <span class="pre">'Pm'},</span> <span class="pre">'Pr':</span> <span class="pre">{'hash':</span> <span class="pre">'92f191499bf5346ea652bb806350ad87',</span> <span class="pre">'symbol':</span> <span class="pre">'Pr'},</span> <span class="pre">'Pt':</span> <span class="pre">{'hash':</span> <span class="pre">'a604ea3c6a9cc23c739b762f625cf449',</span> <span class="pre">'symbol':</span> <span class="pre">'Pt'},</span> <span class="pre">'Pu':</span> <span class="pre">{'hash':</span> <span class="pre">'f1d01e845dccc52d448679911f301a73',</span> <span class="pre">'symbol':</span> <span class="pre">'Pu'},</span> <span class="pre">'Rb':</span> <span class="pre">{'hash':</span> <span class="pre">'e447c648d870b066b3514e6b800727ab',</span> <span class="pre">'symbol':</span> <span class="pre">'Rb_pv'},</span> <span class="pre">'Re':</span> <span class="pre">{'hash':</span> <span class="pre">'72385e193c92a8acfe17ea49004c2be1',</span> <span class="pre">'symbol':</span> <span class="pre">'Re'},</span> <span class="pre">'Rh':</span> <span class="pre">{'hash':</span> <span class="pre">'2c3dba3fcc6058ca1b1cfa75e45084bc',</span> <span class="pre">'symbol':</span> <span class="pre">'Rh'},</span> <span class="pre">'Ru':</span> <span class="pre">{'hash':</span> <span class="pre">'7925f4d4b68076d70af7cd86eef9ba8d',</span> <span class="pre">'symbol':</span> <span class="pre">'Ru_pv'},</span> <span class="pre">'S':</span> <span class="pre">{'hash':</span> <span class="pre">'d368db6899d8839859bbee4811a42a88',</span> <span class="pre">'symbol':</span> <span class="pre">'S'},</span> <span class="pre">'Sb':</span> <span class="pre">{'hash':</span> <span class="pre">'d82c022b02fc5344e85bd1909f9ee3e7',</span> <span class="pre">'symbol':</span> <span class="pre">'Sb'},</span> <span class="pre">'Sc':</span> <span class="pre">{'hash':</span> <span class="pre">'dc386f505ad0c43385a7715b4111cb75',</span> <span class="pre">'symbol':</span> <span class="pre">'Sc_sv'},</span> <span class="pre">'Se':</span> <span class="pre">{'hash':</span> <span class="pre">'67a8804ede9f1112726e3d136978ef19',</span> <span class="pre">'symbol':</span> <span class="pre">'Se'},</span> <span class="pre">'Si':</span> <span class="pre">{'hash':</span> <span class="pre">'b2b0ea6feb62e7cde209616683b8f7f5',</span> <span class="pre">'symbol':</span> <span class="pre">'Si'},</span> <span class="pre">'Sm':</span> <span class="pre">{'hash':</span> <span class="pre">'e5e274e7cd99602ca81d146155abdf88',</span> <span class="pre">'symbol':</span> <span class="pre">'Sm_3'},</span> <span class="pre">'Sn':</span> <span class="pre">{'hash':</span> <span class="pre">'849b0795e148f93113a06be8fd5f5001',</span> <span class="pre">'symbol':</span> <span class="pre">'Sn_d'},</span> <span class="pre">'Sr':</span> <span class="pre">{'hash':</span> <span class="pre">'ca6a5429c120a0ab705824386a76fe5b',</span> <span class="pre">'symbol':</span> <span class="pre">'Sr_sv'},</span> <span class="pre">'Ta':</span> <span class="pre">{'hash':</span> <span class="pre">'d4e2cfe9338ef80da592d5bb9dc782c7',</span> <span class="pre">'symbol':</span> <span class="pre">'Ta'},</span> <span class="pre">'Tb':</span> <span class="pre">{'hash':</span> <span class="pre">'0790955c547003956c0fd4f080f7f508',</span> <span class="pre">'symbol':</span> <span class="pre">'Tb_3'},</span> <span class="pre">'Tc':</span> <span class="pre">{'hash':</span> <span class="pre">'9592642886319309a39d55c5717c6f48',</span> <span class="pre">'symbol':</span> <span class="pre">'Tc'},</span> <span class="pre">'Te':</span> <span class="pre">{'hash':</span> <span class="pre">'72719856e22fb1d3032df6f96d98a0f2',</span> <span class="pre">'symbol':</span> <span class="pre">'Te'},</span> <span class="pre">'Th':</span> <span class="pre">{'hash':</span> <span class="pre">'aea79f322180fa6f0bfa74cb2a156dcf',</span> <span class="pre">'symbol':</span> <span class="pre">'Th'},</span> <span class="pre">'Ti':</span> <span class="pre">{'hash':</span> <span class="pre">'c617e8b539c3f44a0ab6e8da2a92d318',</span> <span class="pre">'symbol':</span> <span class="pre">'Ti'},</span> <span class="pre">'Tl':</span> <span class="pre">{'hash':</span> <span class="pre">'2aa0d5406aaab7ebfbc761da382f1352',</span> <span class="pre">'symbol':</span> <span class="pre">'Tl'},</span> <span class="pre">'Tm':</span> <span class="pre">{'hash':</span> <span class="pre">'94a07cb7949b01305cb161da0cbfb492',</span> <span class="pre">'symbol':</span> <span class="pre">'Tm_3'},</span> <span class="pre">'U':</span> <span class="pre">{'hash':</span> <span class="pre">'72702eabbb1bc02b4167590dc848ed5d',</span> <span class="pre">'symbol':</span> <span class="pre">'U'},</span> <span class="pre">'V':</span> <span class="pre">{'hash':</span> <span class="pre">'7f1297a2e1d963e2a4d81b61f85e4ded',</span> <span class="pre">'symbol':</span> <span class="pre">'V_pv'},</span> <span class="pre">'W':</span> <span class="pre">{'hash':</span> <span class="pre">'2a33e0d5c700640535f60ac0a12177ab',</span> <span class="pre">'symbol':</span> <span class="pre">'W_pv'},</span> <span class="pre">'Xe':</span> <span class="pre">{'hash':</span> <span class="pre">'338472e581f58b41d37c002a5e22353b',</span> <span class="pre">'symbol':</span> <span class="pre">'Xe'},</span> <span class="pre">'Y':</span> <span class="pre">{'hash':</span> <span class="pre">'4ed187e77cd54f198bb88020278b143d',</span> <span class="pre">'symbol':</span> <span class="pre">'Y_sv'},</span> <span class="pre">'Yb':</span> <span class="pre">{'hash':</span> <span class="pre">'9f472bd422f640710f7d93e2d9ce89f4',</span> <span class="pre">'symbol':</span> <span class="pre">'Yb'},</span> <span class="pre">'Zn':</span> <span class="pre">{'hash':</span> <span class="pre">'e35ee27f8483a63bb68dbc236a343af3',</span> <span class="pre">'symbol':</span> <span class="pre">'Zn'},</span> <span class="pre">'Zr':</span> <span class="pre">{'hash':</span> <span class="pre">'d221d2c0bac4f8e81af2f5c42a314274',</span> <span class="pre">'symbol':</span> <span class="pre">'Zr'}},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp">
-<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">end_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">300.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.end_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps">
-<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">nsteps</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1000</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.nsteps" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized">
-<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">spin_polarized</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.spin_polarized" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp">
-<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">start_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.start_temp" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet.time_step">
-<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.time_step" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">time_step</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet.time_step" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2249-L2272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2255-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing the public Materials Project
 parameters for INCAR &amp; KPOINTS and VASP’s recommended PAW potentials for
@@ -6672,19 +6672,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At_d',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu_2',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd_3',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ICHARG':</span> <span class="pre">1,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At_d',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi_d',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu_2',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd_3',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_sv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_sv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_sv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_sv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_52'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2596-L2645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2602-L2651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a relax input set using Strongly Constrained and
 Appropriately Normed (SCAN) semilocal density functional.</p>
@@ -6715,25 +6715,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE_52'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2102-L2180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2108-L2186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a set of slab VASP runs, including both slabs (along the c direction)
 and orient unit cells (bulk), to ensure the same KPOINTS, POTCAR and INCAR criterion.</p>
@@ -6753,12 +6753,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'FAST',</span> <span class="pre">'EDIFF_PER_ATOM':</span> <span class="pre">5e-05,</span> <span class="pre">'ENCUT':</span> <span class="pre">520,</span> <span class="pre">'IBRION':</span> <span class="pre">2,</span> <span class="pre">'ISIF':</span> <span class="pre">3,</span> <span class="pre">'ISMEAR':</span> <span class="pre">-5,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">True,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUPRINT':</span> <span class="pre">1,</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">'AUTO',</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">100,</span> <span class="pre">'NSW':</span> <span class="pre">99,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'KPOINTS':</span> <span class="pre">{'reciprocal_density':</span> <span class="pre">64},</span> <span class="pre">'PARENT':</span> <span class="pre">'VASPIncarBase',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_pv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_2',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2169-L2180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2175-L2186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>verbosity</strong> (<em>int</em>) – Verbosity of dict. e.g. whether to include Structure.</p>
@@ -6774,28 +6774,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole">
-<span class="sig-name descname"><span class="pre">auto_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_dipole</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.auto_dipole" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.bulk">
-<span class="sig-name descname"><span class="pre">bulk</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.bulk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bulk</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.bulk" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.k_product">
-<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.k_product" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k_product</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">50</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.k_product" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>k_product, default to 50, is kpoint number * length for a &amp; b
 directions, also for c direction in bulk calculations
@@ -6804,14 +6804,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.set_mix">
-<span class="sig-name descname"><span class="pre">set_mix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.set_mix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_mix</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.set_mix" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1419-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1425-L1496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a MatPES static calculation.</p>
 <p>The goal of MatPES is to generate potential energy surface data. This is a distinctly different
@@ -6835,35 +6835,35 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG">
-<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'GGA':</span> <span class="pre">'PE',</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">False,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LMAXMIX':</span> <span class="pre">6,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">False,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">0,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'PBE64Base',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_64'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">CONFIG</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'INCAR':</span> <span class="pre">{'ALGO':</span> <span class="pre">'Normal',</span> <span class="pre">'EDIFF':</span> <span class="pre">1e-05,</span> <span class="pre">'ENAUG':</span> <span class="pre">1360,</span> <span class="pre">'ENCUT':</span> <span class="pre">680,</span> <span class="pre">'GGA':</span> <span class="pre">'PE',</span> <span class="pre">'ISMEAR':</span> <span class="pre">0,</span> <span class="pre">'ISPIN':</span> <span class="pre">2,</span> <span class="pre">'KSPACING':</span> <span class="pre">0.22,</span> <span class="pre">'LAECHG':</span> <span class="pre">True,</span> <span class="pre">'LASPH':</span> <span class="pre">True,</span> <span class="pre">'LCHARG':</span> <span class="pre">True,</span> <span class="pre">'LDAU':</span> <span class="pre">False,</span> <span class="pre">'LDAUJ':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">0,</span> <span class="pre">'Cr':</span> <span class="pre">0,</span> <span class="pre">'Fe':</span> <span class="pre">0,</span> <span class="pre">'Mn':</span> <span class="pre">0,</span> <span class="pre">'Mo':</span> <span class="pre">0,</span> <span class="pre">'Ni':</span> <span class="pre">0,</span> <span class="pre">'V':</span> <span class="pre">0,</span> <span class="pre">'W':</span> <span class="pre">0}},</span> <span class="pre">'LDAUL':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">2,</span> <span class="pre">'Cr':</span> <span class="pre">2,</span> <span class="pre">'Fe':</span> <span class="pre">2,</span> <span class="pre">'Mn':</span> <span class="pre">2,</span> <span class="pre">'Mo':</span> <span class="pre">2,</span> <span class="pre">'Ni':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">2,</span> <span class="pre">'W':</span> <span class="pre">2}},</span> <span class="pre">'LDAUTYPE':</span> <span class="pre">2,</span> <span class="pre">'LDAUU':</span> <span class="pre">{'F':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2},</span> <span class="pre">'O':</span> <span class="pre">{'Co':</span> <span class="pre">3.32,</span> <span class="pre">'Cr':</span> <span class="pre">3.7,</span> <span class="pre">'Fe':</span> <span class="pre">5.3,</span> <span class="pre">'Mn':</span> <span class="pre">3.9,</span> <span class="pre">'Mo':</span> <span class="pre">4.38,</span> <span class="pre">'Ni':</span> <span class="pre">6.2,</span> <span class="pre">'V':</span> <span class="pre">3.25,</span> <span class="pre">'W':</span> <span class="pre">6.2}},</span> <span class="pre">'LMAXMIX':</span> <span class="pre">6,</span> <span class="pre">'LMIXTAU':</span> <span class="pre">True,</span> <span class="pre">'LORBIT':</span> <span class="pre">11,</span> <span class="pre">'LREAL':</span> <span class="pre">False,</span> <span class="pre">'LWAVE':</span> <span class="pre">False,</span> <span class="pre">'MAGMOM':</span> <span class="pre">{'Ce':</span> <span class="pre">5,</span> <span class="pre">'Ce3+':</span> <span class="pre">1,</span> <span class="pre">'Co':</span> <span class="pre">0.6,</span> <span class="pre">'Co3+':</span> <span class="pre">0.6,</span> <span class="pre">'Co4+':</span> <span class="pre">1,</span> <span class="pre">'Cr':</span> <span class="pre">5,</span> <span class="pre">'Dy3+':</span> <span class="pre">5,</span> <span class="pre">'Er3+':</span> <span class="pre">3,</span> <span class="pre">'Eu':</span> <span class="pre">10,</span> <span class="pre">'Eu2+':</span> <span class="pre">7,</span> <span class="pre">'Eu3+':</span> <span class="pre">6,</span> <span class="pre">'Fe':</span> <span class="pre">5,</span> <span class="pre">'Gd3+':</span> <span class="pre">7,</span> <span class="pre">'Ho3+':</span> <span class="pre">4,</span> <span class="pre">'La3+':</span> <span class="pre">0.6,</span> <span class="pre">'Lu3+':</span> <span class="pre">0.6,</span> <span class="pre">'Mn':</span> <span class="pre">5,</span> <span class="pre">'Mn3+':</span> <span class="pre">4,</span> <span class="pre">'Mn4+':</span> <span class="pre">3,</span> <span class="pre">'Mo':</span> <span class="pre">5,</span> <span class="pre">'Nd3+':</span> <span class="pre">3,</span> <span class="pre">'Ni':</span> <span class="pre">5,</span> <span class="pre">'Pm3+':</span> <span class="pre">4,</span> <span class="pre">'Pr3+':</span> <span class="pre">2,</span> <span class="pre">'Sm3+':</span> <span class="pre">5,</span> <span class="pre">'Tb3+':</span> <span class="pre">6,</span> <span class="pre">'Tm3+':</span> <span class="pre">2,</span> <span class="pre">'V':</span> <span class="pre">5,</span> <span class="pre">'W':</span> <span class="pre">5,</span> <span class="pre">'Yb3+':</span> <span class="pre">1},</span> <span class="pre">'NELM':</span> <span class="pre">200,</span> <span class="pre">'NSW':</span> <span class="pre">0,</span> <span class="pre">'PREC':</span> <span class="pre">'Accurate',</span> <span class="pre">'SIGMA':</span> <span class="pre">0.05},</span> <span class="pre">'PARENT':</span> <span class="pre">'PBE64Base',</span> <span class="pre">'POTCAR':</span> <span class="pre">{'Ac':</span> <span class="pre">'Ac',</span> <span class="pre">'Ag':</span> <span class="pre">'Ag',</span> <span class="pre">'Al':</span> <span class="pre">'Al',</span> <span class="pre">'Am':</span> <span class="pre">'Am',</span> <span class="pre">'Ar':</span> <span class="pre">'Ar',</span> <span class="pre">'As':</span> <span class="pre">'As',</span> <span class="pre">'At':</span> <span class="pre">'At',</span> <span class="pre">'Au':</span> <span class="pre">'Au',</span> <span class="pre">'B':</span> <span class="pre">'B',</span> <span class="pre">'Ba':</span> <span class="pre">'Ba_sv',</span> <span class="pre">'Be':</span> <span class="pre">'Be_sv',</span> <span class="pre">'Bi':</span> <span class="pre">'Bi',</span> <span class="pre">'Br':</span> <span class="pre">'Br',</span> <span class="pre">'C':</span> <span class="pre">'C',</span> <span class="pre">'Ca':</span> <span class="pre">'Ca_sv',</span> <span class="pre">'Cd':</span> <span class="pre">'Cd',</span> <span class="pre">'Ce':</span> <span class="pre">'Ce',</span> <span class="pre">'Cf':</span> <span class="pre">'Cf',</span> <span class="pre">'Cl':</span> <span class="pre">'Cl',</span> <span class="pre">'Cm':</span> <span class="pre">'Cm',</span> <span class="pre">'Co':</span> <span class="pre">'Co',</span> <span class="pre">'Cr':</span> <span class="pre">'Cr_pv',</span> <span class="pre">'Cs':</span> <span class="pre">'Cs_sv',</span> <span class="pre">'Cu':</span> <span class="pre">'Cu_pv',</span> <span class="pre">'Dy':</span> <span class="pre">'Dy_3',</span> <span class="pre">'Er':</span> <span class="pre">'Er_3',</span> <span class="pre">'Eu':</span> <span class="pre">'Eu',</span> <span class="pre">'F':</span> <span class="pre">'F',</span> <span class="pre">'Fe':</span> <span class="pre">'Fe_pv',</span> <span class="pre">'Fr':</span> <span class="pre">'Fr_sv',</span> <span class="pre">'Ga':</span> <span class="pre">'Ga_d',</span> <span class="pre">'Gd':</span> <span class="pre">'Gd',</span> <span class="pre">'Ge':</span> <span class="pre">'Ge_d',</span> <span class="pre">'H':</span> <span class="pre">'H',</span> <span class="pre">'He':</span> <span class="pre">'He',</span> <span class="pre">'Hf':</span> <span class="pre">'Hf_pv',</span> <span class="pre">'Hg':</span> <span class="pre">'Hg',</span> <span class="pre">'Ho':</span> <span class="pre">'Ho_3',</span> <span class="pre">'I':</span> <span class="pre">'I',</span> <span class="pre">'In':</span> <span class="pre">'In_d',</span> <span class="pre">'Ir':</span> <span class="pre">'Ir',</span> <span class="pre">'K':</span> <span class="pre">'K_sv',</span> <span class="pre">'Kr':</span> <span class="pre">'Kr',</span> <span class="pre">'La':</span> <span class="pre">'La',</span> <span class="pre">'Li':</span> <span class="pre">'Li_sv',</span> <span class="pre">'Lu':</span> <span class="pre">'Lu_3',</span> <span class="pre">'Mg':</span> <span class="pre">'Mg_pv',</span> <span class="pre">'Mn':</span> <span class="pre">'Mn_pv',</span> <span class="pre">'Mo':</span> <span class="pre">'Mo_pv',</span> <span class="pre">'N':</span> <span class="pre">'N',</span> <span class="pre">'Na':</span> <span class="pre">'Na_pv',</span> <span class="pre">'Nb':</span> <span class="pre">'Nb_pv',</span> <span class="pre">'Nd':</span> <span class="pre">'Nd_3',</span> <span class="pre">'Ne':</span> <span class="pre">'Ne',</span> <span class="pre">'Ni':</span> <span class="pre">'Ni_pv',</span> <span class="pre">'Np':</span> <span class="pre">'Np',</span> <span class="pre">'O':</span> <span class="pre">'O',</span> <span class="pre">'Os':</span> <span class="pre">'Os_pv',</span> <span class="pre">'P':</span> <span class="pre">'P',</span> <span class="pre">'Pa':</span> <span class="pre">'Pa',</span> <span class="pre">'Pb':</span> <span class="pre">'Pb_d',</span> <span class="pre">'Pd':</span> <span class="pre">'Pd',</span> <span class="pre">'Pm':</span> <span class="pre">'Pm_3',</span> <span class="pre">'Po':</span> <span class="pre">'Po_d',</span> <span class="pre">'Pr':</span> <span class="pre">'Pr_3',</span> <span class="pre">'Pt':</span> <span class="pre">'Pt',</span> <span class="pre">'Pu':</span> <span class="pre">'Pu',</span> <span class="pre">'Ra':</span> <span class="pre">'Ra_sv',</span> <span class="pre">'Rb':</span> <span class="pre">'Rb_sv',</span> <span class="pre">'Re':</span> <span class="pre">'Re_pv',</span> <span class="pre">'Rh':</span> <span class="pre">'Rh_pv',</span> <span class="pre">'Rn':</span> <span class="pre">'Rn',</span> <span class="pre">'Ru':</span> <span class="pre">'Ru_pv',</span> <span class="pre">'S':</span> <span class="pre">'S',</span> <span class="pre">'Sb':</span> <span class="pre">'Sb',</span> <span class="pre">'Sc':</span> <span class="pre">'Sc_sv',</span> <span class="pre">'Se':</span> <span class="pre">'Se',</span> <span class="pre">'Si':</span> <span class="pre">'Si',</span> <span class="pre">'Sm':</span> <span class="pre">'Sm_3',</span> <span class="pre">'Sn':</span> <span class="pre">'Sn_d',</span> <span class="pre">'Sr':</span> <span class="pre">'Sr_sv',</span> <span class="pre">'Ta':</span> <span class="pre">'Ta_pv',</span> <span class="pre">'Tb':</span> <span class="pre">'Tb_3',</span> <span class="pre">'Tc':</span> <span class="pre">'Tc_pv',</span> <span class="pre">'Te':</span> <span class="pre">'Te',</span> <span class="pre">'Th':</span> <span class="pre">'Th',</span> <span class="pre">'Ti':</span> <span class="pre">'Ti_pv',</span> <span class="pre">'Tl':</span> <span class="pre">'Tl_d',</span> <span class="pre">'Tm':</span> <span class="pre">'Tm_3',</span> <span class="pre">'U':</span> <span class="pre">'U',</span> <span class="pre">'V':</span> <span class="pre">'V_pv',</span> <span class="pre">'W':</span> <span class="pre">'W_sv',</span> <span class="pre">'Xe':</span> <span class="pre">'Xe',</span> <span class="pre">'Y':</span> <span class="pre">'Y_sv',</span> <span class="pre">'Yb':</span> <span class="pre">'Yb_3',</span> <span class="pre">'Zn':</span> <span class="pre">'Zn',</span> <span class="pre">'Zr':</span> <span class="pre">'Zr_sv'},</span> <span class="pre">'POTCAR_FUNCTIONAL':</span> <span class="pre">'PBE_64'}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.CONFIG" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LPEAD',</span> <span class="pre">'NGX',</span> <span class="pre">'NGY',</span> <span class="pre">'NGZ',</span> <span class="pre">'SYMPREC',</span> <span class="pre">'IMIX',</span> <span class="pre">'LMAXMIX',</span> <span class="pre">'KGAMMA',</span> <span class="pre">'ISYM',</span> <span class="pre">'NCORE',</span> <span class="pre">'NPAR',</span> <span class="pre">'NELMIN',</span> <span class="pre">'IOPT',</span> <span class="pre">'NBANDS',</span> <span class="pre">'KPAR',</span> <span class="pre">'AMIN',</span> <span class="pre">'NELMDL',</span> <span class="pre">'BMIX',</span> <span class="pre">'AMIX_MAG',</span> <span class="pre">'BMIX_MAG')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">('LPEAD',</span> <span class="pre">'NGX',</span> <span class="pre">'NGY',</span> <span class="pre">'NGZ',</span> <span class="pre">'SYMPREC',</span> <span class="pre">'IMIX',</span> <span class="pre">'LMAXMIX',</span> <span class="pre">'KGAMMA',</span> <span class="pre">'ISYM',</span> <span class="pre">'NCORE',</span> <span class="pre">'NPAR',</span> <span class="pre">'NELMIN',</span> <span class="pre">'IOPT',</span> <span class="pre">'NBANDS',</span> <span class="pre">'KPAR',</span> <span class="pre">'AMIN',</span> <span class="pre">'NELMDL',</span> <span class="pre">'BMIX',</span> <span class="pre">'AMIX_MAG',</span> <span class="pre">'BMIX_MAG')</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar">
-<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.prev_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional">
-<span class="sig-name descname"><span class="pre">xc_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'R2SCAN'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">xc_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'R2SCAN'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'PBE+U'</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'PBE'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet.xc_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputGenerator">
-<span class="sig-name descname"><span class="pre">VaspInputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L87-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputGenerator" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">VaspInputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L87-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>alias of <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L87-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">VaspInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L87-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Base class representing a set of VASP input parameters with a structure
 supplied as init parameters and initialized from a dict of settings.
@@ -6985,7 +6985,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L359-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L359-L371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -7004,42 +7004,42 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_ismear">
-<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ismear" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ismear</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ismear" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_ispin">
-<span class="sig-name descname"><span class="pre">auto_ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ispin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_ispin</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_ispin" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_kspacing" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_lreal">
-<span class="sig-name descname"><span class="pre">auto_lreal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_lreal" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_lreal</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_lreal" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints">
-<span class="sig-name descname"><span class="pre">auto_metal_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_metal_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.auto_metal_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.bandgap">
-<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol">
-<span class="sig-name descname"><span class="pre">bandgap_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bandgap_tol</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.0001</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.bandgap_tol" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.calculate_ng">
-<span class="sig-name descname"><span class="pre">calculate_ng</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1041-L1105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.calculate_ng" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate_ng</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1041-L1105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.calculate_ng" title="Link to this definition"></a></dt>
 <dd><p>Calculate the NGX, NGY, and NGZ values using the information available in the INCAR and POTCAR
 This is meant to help with making initial guess for the FFT grid so we can interact with the Charge density API.</p>
 <dl class="field-list simple">
@@ -7062,17 +7062,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.config_dict">
-<span class="sig-name descname"><span class="pre">config_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.config_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">config_dict</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.config_dict" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom">
-<span class="sig-name descname"><span class="pre">constrain_total_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">constrain_total_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.constrain_total_magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands">
-<span class="sig-name descname"><span class="pre">estimate_nbands</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L950-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_nbands</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L950-L984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.estimate_nbands" title="Link to this definition"></a></dt>
 <dd><p>Estimate the number of bands that VASP will initialize a
 calculation with by default. Note that in practice this
 can depend on # of cores (if not set explicitly).</p>
@@ -7083,17 +7083,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer">
-<span class="sig-name descname"><span class="pre">files_to_transfer</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">files_to_transfer</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.files_to_transfer" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.force_gamma">
-<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.force_gamma" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">force_gamma</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.force_gamma" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.from_directory">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1107-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optional_files</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1107-L1141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Load a set of VASP inputs from a directory.</p>
 <p>Note that only the standard INCAR, POSCAR, POTCAR and KPOINTS files are read
 unless optional_filenames is specified.</p>
@@ -7110,7 +7110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1026-L1039"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1026-L1039"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of VASP input files for static calculations from a
 directory of previous VASP run.</p>
 <dl class="field-list simple">
@@ -7128,7 +7128,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L415-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.vasp.inputs.VaspInput" title="pymatgen.io.vasp.inputs.VaspInput"><span class="pre">VaspInput</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L415-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Get a VASP input set.</p>
 <p>Note, if both <code class="docutils literal notranslate"><span class="pre">structure</span></code> and <code class="docutils literal notranslate"><span class="pre">prev_dir</span></code> are set, then the structure
 specified will be preferred over the final structure from the last VASP run.</p>
@@ -7156,40 +7156,40 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input">
-<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.incar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Incar" title="pymatgen.io.vasp.inputs.Incar"><span class="pre">Incar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar" title="Link to this definition"></a></dt>
 <dd><p>The INCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.incar_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">incar_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.incar_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the INCAR config for this calculation type.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.inherit_incar">
-<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.inherit_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inherit_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.inherit_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic">
-<span class="sig-name descname"><span class="pre">international_monoclinic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">international_monoclinic</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.international_monoclinic" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.kpoints">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Kpoints" title="pymatgen.io.vasp.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints" title="Link to this definition"></a></dt>
 <dd><p>The KPOINTS file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpoints_updates</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.kpoints_updates" title="Link to this definition"></a></dt>
 <dd><p>Updates to the kpoints configuration for this calculation type.</p>
 <p>Note, these updates will be ignored if the user has set user_kpoint_settings.</p>
 <dl class="field-list simple">
@@ -7208,13 +7208,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.nelect">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelect</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.nelect" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nelect</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.nelect" title="Link to this definition"></a></dt>
 <dd><p>The default number of electrons for a given structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc">
-<span class="sig-name descname"><span class="pre">override_from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L986-L1024"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">override_from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L986-L1024"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.override_from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Update the input set to include settings from a previous calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7235,102 +7235,102 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.poscar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.poscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">poscar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Poscar" title="pymatgen.io.vasp.inputs.Poscar"><span class="pre">Poscar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.poscar" title="Link to this definition"></a></dt>
 <dd><p>Poscar.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar" title="Link to this definition"></a></dt>
 <dd><p>The input set’s POTCAR.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar_functional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_functional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_functional" title="Link to this definition"></a></dt>
 <dd><p>The functional used for POTCAR generation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">potcar_symbols</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.potcar_symbols" title="Link to this definition"></a></dt>
 <dd><p>List of POTCAR symbols.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.prev_incar">
-<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_incar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_incar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_incar" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints">
-<span class="sig-name descname"><span class="pre">prev_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">prev_kpoints</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.io.cp2k.html#pymatgen.io.cp2k.inputs.Kpoints" title="pymatgen.io.cp2k.inputs.Kpoints"><span class="pre">Kpoints</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.prev_kpoints" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.reduce_structure">
-<span class="sig-name descname"><span class="pre">reduce_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.reduce_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.reduce_structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.sort_structure">
-<span class="sig-name descname"><span class="pre">sort_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sort_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort_structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sort_structure" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.standardize">
-<span class="sig-name descname"><span class="pre">standardize</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.standardize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standardize</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.standardize" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.structure" title="Link to this definition"></a></dt>
 <dd><p>Structure.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.sym_prec">
-<span class="sig-name descname"><span class="pre">sym_prec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sym_prec" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sym_prec</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0.1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.sym_prec" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge">
-<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">use_structure_charge</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.use_structure_charge" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings">
-<span class="sig-name descname"><span class="pre">user_incar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_incar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_incar_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings">
-<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_kpoints_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_kpoints_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional">
-<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_functional</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">UserPotcarFunctional</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_functional" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings">
-<span class="sig-name descname"><span class="pre">user_potcar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">user_potcar_settings</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">dict</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.user_potcar_settings" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.validate_magmom">
-<span class="sig-name descname"><span class="pre">validate_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.validate_magmom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate_magmom</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">True</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.validate_magmom" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.vdw">
-<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.vdw" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">vdw</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/vasp/sets.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.vdw" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L319-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_spec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L319-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>Write a set of VASP input to a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7357,13 +7357,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L3191-L3200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L3197-L3206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
 <dd><p>Set kspacing based on the bandgap</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.batch_write_input">
-<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2851-L2911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2857-L2917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write VASP input for a sequence of structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
@@ -7401,7 +7401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_structure_from_prev_run">
-<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2772-L2810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2778-L2816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
 <dd><p>Process structure from previous run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7425,7 +7425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_valid_magmom_struct">
-<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2922-L2975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2928-L2981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
 <dd><p>Make sure that the structure has valid magmoms based on the kind of calculation.</p>
 <p>Fill in missing Magmom values.</p>
 <dl class="field-list simple">
@@ -7452,7 +7452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_vasprun_outcar">
-<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2740-L2769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2746-L2775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
 <dd><p>Get a Vasprun and Outcar from a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7470,7 +7470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.next_num_with_prime_factors">
-<span class="sig-name descname"><span class="pre">next_num_with_prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1163-L1189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.next_num_with_prime_factors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">next_num_with_prime_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_prime_factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">must_inc_2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1163-L1189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.next_num_with_prime_factors" title="Link to this definition"></a></dt>
 <dd><p>Get the next number greater than or equal to n that only has the desired prime factors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7491,13 +7491,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.primes_less_than">
-<span class="sig-name descname"><span class="pre">primes_less_than</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L1192-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.primes_less_than" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">primes_less_than</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_val</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1192-L1201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.primes_less_than" title="Link to this definition"></a></dt>
 <dd><p>Get the primes less than or equal to the max value.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.standardize_structure">
-<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/vasp/sets.py#L2813-L2844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2819-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetrically standardized structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.xtb.html b/docs/pymatgen.io.xtb.html
index 0006f4b566c..93951a6840d 100644
--- a/docs/pymatgen.io.xtb.html
+++ b/docs/pymatgen.io.xtb.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.io.xtb package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.io.xtb package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -100,7 +100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for writing XTB input files.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'crest_in.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xtb/inputs.py#L24-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTInput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">working_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'crest_in.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xtb/inputs.py#L24-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An object representing  CREST input files.
 Because CREST is controlled through command line flags and external
@@ -120,7 +120,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput.constrains_template">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constrains_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference_fnm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xtb/inputs.py#L65-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.constrains_template" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">constrains_template</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reference_fnm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constraints</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xtb/inputs.py#L65-L97"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.constrains_template" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -141,7 +141,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.inputs.CRESTInput.write_input_files">
-<span class="sig-name descname"><span class="pre">write_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xtb/inputs.py#L53-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.write_input_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xtb/inputs.py#L53-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.inputs.CRESTInput.write_input_files" title="Link to this definition"></a></dt>
 <dd><p>Write input files to working directory.</p>
 </dd></dl>
 
@@ -153,7 +153,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Parsers for XTB output files and directories.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.xtb.outputs.CRESTOutput">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../io/xtb/outputs.py#L24-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.outputs.CRESTOutput" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CRESTOutput</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'.'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/xtb/outputs.py#L24-L166"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.xtb.outputs.CRESTOutput" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Parse CREST output files.</p>
 <p>Assumes runtype is iMTD-GC [default].</p>
diff --git a/docs/pymatgen.optimization.html b/docs/pymatgen.optimization.html
index eb669390051..643bcf1e2b9 100644
--- a/docs/pymatgen.optimization.html
+++ b/docs/pymatgen.optimization.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.optimization package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.optimization package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -96,7 +96,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains an algorithm to solve the Linear Assignment Problem</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.optimization.linear_assignment.LinearAssignment">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LinearAssignment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LinearAssignment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">costs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-13</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/optimization/linear_assignment.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.linear_assignment.LinearAssignment" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class finds the solution to the Linear Assignment Problem.
 It finds a minimum cost matching between two sets, given a cost
@@ -122,7 +122,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <span id="pymatgen-optimization-neighbors-module"></span><h2>pymatgen.optimization.neighbors module<a class="headerlink" href="#module-pymatgen.optimization.neighbors" title="Link to this heading"></a></h2>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.optimization.neighbors.find_points_in_spheres">
-<span class="sig-name descname"><span class="pre">find_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_r</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/optimization/neighbors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.neighbors.find_points_in_spheres" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_points_in_spheres</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_r</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/optimization/neighbors.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.optimization.neighbors.find_points_in_spheres" title="Link to this definition"></a></dt>
 <dd><p>For each point in <cite>center_coords</cite>, get all the neighboring points in <cite>all_coords</cite>
 that are within the cutoff radius <cite>r</cite>. All the coordinates should be Cartesian.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html
index a8a8eeb7e6c..053f58aa35c 100644
--- a/docs/pymatgen.phonon.html
+++ b/docs/pymatgen.phonon.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.phonon package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.phonon package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -258,7 +258,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define a phonon band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L64-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nac_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L64-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -302,13 +302,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L280-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L280-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking">
-<span class="sig-name descname"><span class="pre">asr_breaking</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L253-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">asr_breaking</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol_eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L253-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.asr_breaking" title="Link to this definition"></a></dt>
 <dd><p>Get the breaking of the acoustic sum rule for the three acoustic modes,
 if Gamma is present. None otherwise.
 If eigendisplacements are available they are used to determine the acoustic
@@ -320,7 +320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L311-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L311-L339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation of PhononBandStructure.</p>
@@ -333,13 +333,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point">
-<span class="sig-name descname"><span class="pre">get_gamma_point</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L149-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_gamma_point</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L149-L155"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_gamma_point" title="Link to this definition"></a></dt>
 <dd><p>Get the Gamma q-point as a Kpoint object (or None if not found).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir">
-<span class="sig-name descname"><span class="pre">get_nac_eigendisplacements_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L235-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nac_eigendisplacements_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L235-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_eigendisplacements_along_dir" title="Link to this definition"></a></dt>
 <dd><p>Get the nac_eigendisplacements for the given direction (not necessarily a versor).
 None if the direction is not present or nac_eigendisplacements has not been calculated.</p>
 <dl class="field-list simple">
@@ -355,7 +355,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir">
-<span class="sig-name descname"><span class="pre">get_nac_frequencies_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nac_frequencies_along_dir</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">direction</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L217-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.get_nac_frequencies_along_dir" title="Link to this definition"></a></dt>
 <dd><p>Get the nac_frequencies for the given direction (not necessarily a versor).
 None if the direction is not present or nac_frequencies has not been calculated.</p>
 <dl class="field-list simple">
@@ -371,13 +371,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_eigendisplacements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_eigendisplacements</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_eigendisplacements" title="Link to this definition"></a></dt>
 <dd><p>True if eigendisplacements are present.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq">
-<span class="sig-name descname"><span class="pre">has_imaginary_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L179-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_imaginary_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L179-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_freq" title="Link to this definition"></a></dt>
 <dd><p>True if imaginary frequencies are present anywhere in the band structure. Always True if
 has_imaginary_gamma_freq is True.</p>
 <dl class="field-list simple">
@@ -389,7 +389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq">
-<span class="sig-name descname"><span class="pre">has_imaginary_gamma_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L188-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_imaginary_gamma_freq</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L188-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_imaginary_gamma_freq" title="Link to this definition"></a></dt>
 <dd><p>Check if there are imaginary modes at the gamma point and all close points.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -400,26 +400,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.has_nac">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nac</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">has_nac</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.has_nac" title="Link to this definition"></a></dt>
 <dd><p>True if nac_frequencies are present (i.e. the band structure has been
 calculated taking into account Born-charge-derived non-analytical corrections at Gamma).</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.max_freq">
-<span class="sig-name descname"><span class="pre">max_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L163-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">max_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L163-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.max_freq" title="Link to this definition"></a></dt>
 <dd><p>Get the q-point where the maximum frequency is reached and its value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.min_freq">
-<span class="sig-name descname"><span class="pre">min_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L157-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">min_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L157-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.min_freq" title="Link to this definition"></a></dt>
 <dd><p>Get the q-point where the minimum frequency is reached and its value.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructure.width">
-<span class="sig-name descname"><span class="pre">width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_imaginary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L169-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">with_imaginary</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L169-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructure.width" title="Link to this definition"></a></dt>
 <dd><p>Get the difference between the maximum and minimum frequencies anywhere in the
 band structure, not necessarily at identical same q-points. If with_imaginary is False,
 only positive frequencies are considered.</p>
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L342-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.Kpoint" title="pymatgen.electronic_structure.bandstructure.Kpoint"><span class="pre">Kpoint</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_nac</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L342-L668"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a></p>
 <p>Store phonon band structures along selected (symmetry) lines in the Brillouin zone.
 We call the different symmetry lines (ex: \Gamma to Z) “branches”.</p>
@@ -463,26 +463,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L625-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L625-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite">
-<span class="sig-name descname"><span class="pre">as_phononwebsite</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L515-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_phononwebsite</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L515-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.as_phononwebsite" title="Link to this definition"></a></dt>
 <dd><p>Return a dictionary with the phononwebsite format:
 <a class="reference external" href="http://henriquemiranda.github.io/phononwebsite">http://henriquemiranda.github.io/phononwebsite</a>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder">
-<span class="sig-name descname"><span class="pre">band_reorder</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L595-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">band_reorder</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L595-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.band_reorder" title="Link to this definition"></a></dt>
 <dd><p>Re-order the eigenvalues according to the similarity of the eigenvectors.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L635-L656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L635-L656"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -495,7 +495,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch">
-<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L487-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_branch</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L487-L506"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_branch" title="Link to this definition"></a></dt>
 <dd><p>Get in what branch(es) is the qpoint. There can be several branches.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -517,7 +517,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints">
-<span class="sig-name descname"><span class="pre">get_equivalent_qpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L461-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_qpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L461-L485"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.get_equivalent_qpoints" title="Link to this definition"></a></dt>
 <dd><p>Get the list of qpoint indices equivalent (meaning they are the
 same frac coords) to the given one.</p>
 <dl class="field-list simple">
@@ -537,7 +537,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite">
-<span class="sig-name descname"><span class="pre">write_phononwebsite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L508-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_phononwebsite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L508-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine.write_phononwebsite" title="Link to this definition"></a></dt>
 <dd><p>Write a JSON file for the phononwebsite:
 <a class="reference external" href="http://henriquemiranda.github.io/phononwebsite">http://henriquemiranda.github.io/phononwebsite</a>.</p>
 </dd></dl>
@@ -546,19 +546,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.eigenvectors_from_displacements">
-<span class="sig-name descname"><span class="pre">eigenvectors_from_displacements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L40-L42"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eigenvectors_from_displacements</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">masses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L40-L42"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.eigenvectors_from_displacements" title="Link to this definition"></a></dt>
 <dd><p>Calculate the eigenvectors from the atomic displacements.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.estimate_band_connection">
-<span class="sig-name descname"><span class="pre">estimate_band_connection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_band_order</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L45-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.estimate_band_connection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">estimate_band_connection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigvecs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_band_order</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L45-L61"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.estimate_band_connection" title="Link to this definition"></a></dt>
 <dd><p>A function to order the phonon eigenvectors taken from phonopy.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.bandstructure.get_reasonable_repetitions">
-<span class="sig-name descname"><span class="pre">get_reasonable_repetitions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/bandstructure.py#L26-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reasonable_repetitions</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Tuple3Ints</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/bandstructure.py#L26-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.bandstructure.get_reasonable_repetitions" title="Link to this definition"></a></dt>
 <dd><p>Choose the number of repetitions in a supercell
 according to the number of atoms in the system.</p>
 </dd></dl>
@@ -569,12 +569,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines classes to represent the phonon density of states.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompletePhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_doses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L416-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompletePhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_doses</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L416-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononDos</span></code></a></p>
 <p>This wrapper class defines a total dos, and also provides a list of PDos.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.pdos">
-<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.pdos" title="Link to this definition"></a></dt>
 <dd><p>Dict of partial densities of the form {Site:Densities}.
 Densities are a dict of {Orbital:Values} where Values are a list of floats.
 Site is a pymatgen.core.sites.Site object.</p>
@@ -596,19 +596,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L471-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L471-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompletePhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L462-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L462-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_element_dos">
-<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L447-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L447-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_element_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -622,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.CompletePhononDos.get_site_dos">
-<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L436-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L436-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.CompletePhononDos.get_site_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -641,7 +641,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L25-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L25-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic DOS object. All other DOS objects are extended versions of this object.</p>
 <dl class="field-list simple">
@@ -654,13 +654,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L142-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L142-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of PhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.cv">
-<span class="sig-name descname"><span class="pre">cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L169-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L169-L204"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.cv" title="Link to this definition"></a></dt>
 <dd><p>Constant volume specific heat C_v at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -687,7 +687,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.entropy">
-<span class="sig-name descname"><span class="pre">entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L206-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L206-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.entropy" title="Link to this definition"></a></dt>
 <dd><p>Vibrational entropy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/(K*mol-c). A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -714,13 +714,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L137-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L137-L140"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get PhononDos object from dict representation of PhononDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequency</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L122-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frequency</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L122-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get interpolated density for a particular frequency.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -731,7 +731,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_last_peak">
-<span class="sig-name descname"><span class="pre">get_last_peak</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L374-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_last_peak" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_last_peak</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L374-L413"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_last_peak" title="Link to this definition"></a></dt>
 <dd><p>Find the last peak in the phonon DOS defined as the highest frequency with a DOS
 value at least threshold * height of the overall highest DOS peak.
 A peak is any local maximum of the DOS as a function of frequency.
@@ -756,7 +756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.get_smeared_densities">
-<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L37-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_smeared_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L37-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.get_smeared_densities" title="Link to this definition"></a></dt>
 <dd><p>Get the densities, but with a Gaussian smearing of
 std dev sigma applied.</p>
 <dl class="field-list simple">
@@ -775,7 +775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.helmholtz_free_energy">
-<span class="sig-name descname"><span class="pre">helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L276-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L276-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.helmholtz_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Phonon contribution to the Helmholtz free energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -802,13 +802,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.ind_zero_freq">
-<span class="sig-name descname"><span class="pre">ind_zero_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ind_zero_freq</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/dos.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.ind_zero_freq" title="Link to this definition"></a></dt>
 <dd><p>Index of the first point for which the frequencies are &gt;= 0.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.internal_energy">
-<span class="sig-name descname"><span class="pre">internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L241-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L241-L274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Phonon contribution to the internal energy at temperature T obtained from the integration of the DOS.
 Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
@@ -835,7 +835,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.mae">
-<span class="sig-name descname"><span class="pre">mae</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_sided</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L337-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.mae" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mae</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">two_sided</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L337-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.mae" title="Link to this definition"></a></dt>
 <dd><p>Mean absolute error between two DOSs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -856,7 +856,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.r2_score">
-<span class="sig-name descname"><span class="pre">r2_score</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L359-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.r2_score" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">r2_score</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L359-L372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.r2_score" title="Link to this definition"></a></dt>
 <dd><p>R^2 score between two DOSs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -873,7 +873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.dos.PhononDos.zero_point_energy">
-<span class="sig-name descname"><span class="pre">zero_point_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/dos.py#L311-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zero_point_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/dos.py#L311-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.dos.PhononDos.zero_point_energy" title="Link to this definition"></a></dt>
 <dd><p>Zero point energy of the system. Only positive frequencies will be used.
 Result in J/mol-c. A mol-c is the abbreviation of a mole-cell, that is, the number
 of Avogadro times the atoms in a unit cell. To compare with experimental data the result
@@ -898,7 +898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to define a Grueneisen band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenParameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L42-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenParameter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiplicities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L42-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Store the Gruneisen parameter for a single q-point on a regular grid.</p>
 <dl class="field-list simple">
@@ -916,14 +916,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">acoustic_debye_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">acoustic_debye_temp</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.acoustic_debye_temp" title="Link to this definition"></a></dt>
 <dd><p>Acoustic Debye temperature in K, i.e. the Debye temperature divided by n_sites**(1/3).
 Adapted from abipy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen">
-<span class="sig-name descname"><span class="pre">average_gruneisen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L71-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">average_gruneisen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L71-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.average_gruneisen" title="Link to this definition"></a></dt>
 <dd><p>Calculate the average of the Gruneisen based on the values on the regular grid.
 If squared is True, the average will use the squared value of the Gruneisen and a squared root
 is performed on the final result.
@@ -949,13 +949,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_temp_limit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">debye_temp_limit</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_limit" title="Link to this definition"></a></dt>
 <dd><p>Debye temperature in K. Adapted from apipy.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy">
-<span class="sig-name descname"><span class="pre">debye_temp_phonopy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">freq_max_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L207-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">debye_temp_phonopy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">freq_max_fit</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L207-L223"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.debye_temp_phonopy" title="Link to this definition"></a></dt>
 <dd><p>Get Debye temperature in K as implemented in phonopy.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -970,19 +970,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.phdos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">phdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">phdos</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.phdos" title="Link to this definition"></a></dt>
 <dd><p>The phonon DOS (re)constructed from the gruneisen.yaml file.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.tdos">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">tdos</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/gruneisen.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.tdos" title="Link to this definition"></a></dt>
 <dd><p>The total DOS (re)constructed from the gruneisen.yaml file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack">
-<span class="sig-name descname"><span class="pre">thermal_conductivity_slack</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta_d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L130-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">thermal_conductivity_slack</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">squared</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'debye'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acoustic'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta_d</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">t</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L130-L170"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenParameter.thermal_conductivity_slack" title="Link to this definition"></a></dt>
 <dd><p>Calculate the thermal conductivity at the acoustic Debye temperature with the Slack formula,
 using the average Gruneisen. Adapted from abipy.</p>
 <dl class="field-list simple">
@@ -1011,7 +1011,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L234-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L234-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructure</span></code></a></p>
 <p>This is the most generic phonon band structure data possible
 it’s defined by a list of qpoints + frequencies for each of them.
@@ -1047,7 +1047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L291-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L291-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>MSONable dict.</p>
@@ -1060,7 +1060,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L314-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L314-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1078,7 +1078,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L339-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBandStructureSymmLine</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">qpoints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gruneisenparameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigendisplacements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L339-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructure" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">GruneisenPhononBandStructure</span></code></a>, <a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBandStructureSymmLine</span></code></a></p>
 <p>Store a GruneisenPhononBandStructureSymmLine together with Grueneisen parameters
 for every frequency.</p>
@@ -1111,7 +1111,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/gruneisen.py#L395-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/gruneisen.py#L395-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1133,7 +1133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 where it was originally done by Guido Petretto and Matteo Giantomassi.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IRDielectricTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oscillator_strength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_freqs_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon_infinity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L36-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IRDielectricTensor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oscillator_strength</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ph_freqs_gamma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon_infinity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L36-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle the Ionic Dielectric Tensor
 The implementation is adapted from Abipy
@@ -1151,19 +1151,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of IRDielectricTensor.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L62-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L62-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get IRDielectricTensor from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra">
-<span class="sig-name descname"><span class="pre">get_ir_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L97-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L97-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_ir_spectra" title="Link to this definition"></a></dt>
 <dd><p>The IR spectra is obtained for the different directions.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1191,7 +1191,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter">
-<span class="sig-name descname"><span class="pre">get_plotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.vis.html#pymatgen.vis.plotters.SpectrumPlotter" title="pymatgen.vis.plotters.SpectrumPlotter"><span class="pre">SpectrumPlotter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L191-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.vis.html#pymatgen.vis.plotters.SpectrumPlotter" title="pymatgen.vis.plotters.SpectrumPlotter"><span class="pre">SpectrumPlotter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L191-L229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_plotter" title="Link to this definition"></a></dt>
 <dd><p>Return an instance of the Spectrum plotter containing the different requested components.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1211,7 +1211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum">
-<span class="sig-name descname"><span class="pre">get_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">component</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><span class="pre">Spectrum</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L164-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">component</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">broad</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">emax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">divs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.spectrum.Spectrum" title="pymatgen.core.spectrum.Spectrum"><span class="pre">Spectrum</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L164-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.get_spectrum" title="Link to this definition"></a></dt>
 <dd><p>component: either two indexes or a string like ‘xx’ to plot the (0,0) component
 reim: only “re” or “im”
 broad: a list of broadenings or a single broadening for the phonon peaks.</p>
@@ -1219,19 +1219,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_phfreq</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">max_phfreq</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.max_phfreq" title="Link to this definition"></a></dt>
 <dd><p>Maximum phonon frequency.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nph_freqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">nph_freqs</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/ir_spectra.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.nph_freqs" title="Link to this definition"></a></dt>
 <dd><p>Number of phonon frequencies.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.plot">
-<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_phonon_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L133-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('xx',)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'reim'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_phonon_frequencies</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L133-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.plot" title="Link to this definition"></a></dt>
 <dd><p>Helper function to generate the Spectrum plotter and directly plot the results.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1287,7 +1287,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json">
-<span class="sig-name descname"><span class="pre">write_json</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/ir_spectra.py#L92-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_json</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/ir_spectra.py#L92-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.ir_spectra.IRDielectricTensor.write_json" title="Link to this definition"></a></dt>
 <dd><p>Save a JSON file with this data.</p>
 </dd></dl>
 
@@ -1299,19 +1299,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqUnits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L34-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqUnits</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L34-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Conversion factor from THz to the required units and the label.</p>
 <p>Create new instance of FreqUnits(factor, label)</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits.factor">
-<span class="sig-name descname"><span class="pre">factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">factor</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.factor" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.FreqUnits.label">
-<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.label" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">label</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.FreqUnits.label" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1319,7 +1319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1001-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine" title="pymatgen.phonon.gruneisen.GruneisenPhononBandStructureSymmLine"><span class="pre">GruneisenPhononBandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1001-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">PhononBSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate the plot of band structure objects.</p>
 <dl class="field-list simple">
@@ -1329,7 +1329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1017-L1055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1017-L1055"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1349,7 +1349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs">
-<span class="sig-name descname"><span class="pre">get_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1057-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1057-L1097"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.get_plot_gs" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the Gruneisen bandstructure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1364,7 +1364,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs">
-<span class="sig-name descname"><span class="pre">plot_compare_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="pymatgen.phonon.plotter.GruneisenPhononBSPlotter"><span class="pre">GruneisenPhononBSPlotter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1120-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter" title="pymatgen.phonon.plotter.GruneisenPhononBSPlotter"><span class="pre">GruneisenPhononBSPlotter</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1120-L1157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.plot_compare_gs" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. One is in red the other in blue.
 The two band structures need to be defined on the same symmetry lines!
 and the distance between symmetry lines is
@@ -1385,7 +1385,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs">
-<span class="sig-name descname"><span class="pre">save_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1108-L1118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1108-L1118"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.save_plot_gs" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1400,7 +1400,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs">
-<span class="sig-name descname"><span class="pre">show_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L1099-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_gs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L1099-L1106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPhononBSPlotter.show_gs" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1413,7 +1413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L928-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GruneisenPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gruneisen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.gruneisen.GruneisenParameter" title="pymatgen.phonon.gruneisen.GruneisenParameter"><span class="pre">GruneisenParameter</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L928-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot GruneisenParameter.</p>
 <p>Plot information from GruneisenParameter.</p>
@@ -1424,7 +1424,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'o'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">markersize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L939-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">marker</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'o'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">markersize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L939-L972"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Will produce a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1445,7 +1445,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L983-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'pdf'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L983-L998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Will save the plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1460,7 +1460,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.GruneisenPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L974-L981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L974-L981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.GruneisenPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Will show the plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1473,7 +1473,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L285-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononBSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L285-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot or get data to facilitate the plot of band structure objects.</p>
 <dl class="field-list simple">
@@ -1487,7 +1487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data">
-<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L325-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bs_plot_data</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L325-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.bs_plot_data" title="Link to this definition"></a></dt>
 <dd><p>Get the data nicely formatted for a plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1506,7 +1506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L358-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L358-L399"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1523,7 +1523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot">
-<span class="sig-name descname"><span class="pre">get_proj_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L438-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_proj_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L438-L531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_proj_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib object for the bandstructure plot projected along atomic
 sites.</p>
 <dl class="field-list simple">
@@ -1546,7 +1546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.get_ticks">
-<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L586-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_ticks" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ticks</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L586-L623"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.get_ticks" title="Link to this definition"></a></dt>
 <dd><p>Get all ticks and labels for a band structure plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1561,19 +1561,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.n_bands">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.n_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">n_bands</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">int</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/plotter.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.n_bands" title="Link to this definition"></a></dt>
 <dd><p>Number of bands.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin">
-<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L707-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L707-L718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_brillouin" title="Link to this definition"></a></dt>
 <dd><p>Plot the Brillouin zone.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.plot_compare">
-<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'self'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_incompatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L625-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_compare" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_compare</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other_plotter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.phonon.plotter.PhononBSPlotter" title="pymatgen.phonon.plotter.PhononBSPlotter"><span class="pre">PhononBSPlotter</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">self_label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'self'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">on_incompatible</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'raise'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'warn'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ignore'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'raise'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">other_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L625-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.plot_compare" title="Link to this definition"></a></dt>
 <dd><p>Plot two band structure for comparison. self in blue, others in red, green, …
 The band structures need to be defined on the same symmetry lines!
 The distance between symmetry lines is determined by the band structure used to
@@ -1603,7 +1603,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L545-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L545-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1618,7 +1618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L533-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L533-L543"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1632,7 +1632,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononBSPlotter.show_proj">
-<span class="sig-name descname"><span class="pre">show_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L562-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show_proj" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show_proj</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_comb</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'element'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L562-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononBSPlotter.show_proj" title="Link to this definition"></a></dt>
 <dd><p>Show the projected plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1656,7 +1656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L72-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PhononDosPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L72-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot phonon DOSs. The interface is very flexible to accommodate the many
 different ways in which people want to view DOS.
@@ -1680,7 +1680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.add_dos">
-<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L103-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos" title="Link to this definition"></a></dt>
 <dd><p>Add a dos for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1695,7 +1695,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict">
-<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L114-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_dos_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L114-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.add_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of doses, with an optional sorting function for the
 keys.</p>
 <dl class="field-list simple">
@@ -1710,7 +1710,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict">
-<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L126-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L126-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_dos_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added doses as a json-serializable dict. Note that if you
 have specified smearing for the DOS plot, the densities returned will
 be the smeared densities, not the original densities.</p>
@@ -1726,7 +1726,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L136-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L136-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1747,7 +1747,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L239-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">img_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L239-L262"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1767,7 +1767,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.PhononDosPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L264-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'thz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L264-L282"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.PhononDosPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1787,7 +1787,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L721-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermoPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.dos.PhononDos" title="pymatgen.phonon.dos.PhononDos"><span class="pre">PhononDos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L721-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plotter for thermodynamic properties obtained from phonon DOS.
 If the structure corresponding to the DOS, it will be used to extract the formula unit and provide
@@ -1802,7 +1802,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_cv">
-<span class="sig-name descname"><span class="pre">plot_cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L787-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_cv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_cv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L787-L805"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_cv" title="Link to this definition"></a></dt>
 <dd><p>Plots the constant volume specific heat C_v in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1862,7 +1862,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_entropy">
-<span class="sig-name descname"><span class="pre">plot_entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L807-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_entropy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_entropy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L807-L825"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_entropy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational entrpy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1922,7 +1922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy">
-<span class="sig-name descname"><span class="pre">plot_helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L849-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_helmholtz_free_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L849-L871"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_helmholtz_free_energy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational contribution to the Helmoltz free energy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1982,7 +1982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy">
-<span class="sig-name descname"><span class="pre">plot_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L827-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_internal_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L827-L847"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_internal_energy" title="Link to this definition"></a></dt>
 <dd><p>Plots the vibrational internal energy in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2042,7 +2042,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties">
-<span class="sig-name descname"><span class="pre">plot_thermodynamic_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L873-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_thermodynamic_properties</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tmin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ntemp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Figure</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L873-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.ThermoPlotter.plot_thermodynamic_properties" title="Link to this definition"></a></dt>
 <dd><p>Plots all the thermodynamic properties in a temperature range.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2104,7 +2104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.phonon.plotter.freq_units">
-<span class="sig-name descname"><span class="pre">freq_units</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits" title="pymatgen.phonon.plotter.FreqUnits"><span class="pre">FreqUnits</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/plotter.py#L41-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.freq_units" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">freq_units</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'thz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mev'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'ha'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm-1'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cm^-1'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.phonon.plotter.FreqUnits" title="pymatgen.phonon.plotter.FreqUnits"><span class="pre">FreqUnits</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/plotter.py#L41-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.plotter.freq_units" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>units</strong> – str, accepted values: thz, ev, mev, ha, cm-1, cm^-1.</p>
@@ -2121,7 +2121,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes to handle thermal displacement matrices (anisotropic displacement parameters).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermalDisplacementMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cart</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L43-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ThermalDisplacementMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cart</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L43-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Handle thermal displacement matrices
 This class stores thermal displacement matrices in Ucart format.</p>
@@ -2146,7 +2146,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">B</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.B" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2160,7 +2160,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">U1U2U3</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">U1U2U3</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.U1U2U3" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2174,7 +2174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ucif</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ucif</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ucif" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2188,7 +2188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ustar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Ustar</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.Ustar" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2202,7 +2202,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">beta</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.beta" title="Link to this definition"></a></dt>
 <dd><p>Computation as described in R. W. Grosse-Kunstleve, P. D. Adams, J Appl Cryst 2002, 35, 477-480.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2216,7 +2216,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion">
-<span class="sig-name descname"><span class="pre">compute_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L246-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L246-L304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.compute_directionality_quality_criterion" title="Link to this definition"></a></dt>
 <dd><p>Will compute directionality of prolate displacement ellipsoids as described in
 <a class="reference external" href="https://doi.org/10.1039/C9CE00794F">https://doi.org/10.1039/C9CE00794F</a> with the earlier implementation: <a class="reference external" href="https://github.com/damMroz/Angle/">https://github.com/damMroz/Angle/</a>.</p>
 <dl class="field-list simple">
@@ -2245,7 +2245,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L416-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement_matrix_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L416-L460"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Starting from a numpy array, it will convert Ucif values into Ucart values and initialize the class.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2267,8 +2267,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_P1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L515-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1" title="Link to this definition"></a></dt>
-<dd><p>Reads a cif with P1 symmetry including positions and ADPs.
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_P1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L515-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1" title="Link to this definition"></a></dt>
+<dd><p>Reads a CIF with P1 symmetry including positions and ADPs.
 Currently, no check of symmetry is performed as CifParser methods cannot be easily reused.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2282,7 +2282,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L496-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L496-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Will create this object with the help of a structure with site properties.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2300,7 +2300,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_full_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L90-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_full_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L90-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_full_matrix" title="Link to this definition"></a></dt>
 <dd><p>Transfers the reduced matrix to the full matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2314,7 +2314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_reduced_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L114-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_reduced_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">thermal_displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L114-L133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.get_reduced_matrix" title="Link to this definition"></a></dt>
 <dd><p>Transfers the full matrix to reduced matrix (order of reduced matrix U11, U22, U33, U23, U13, U12).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2328,13 +2328,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ratio_prolate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ratio_prolate</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/phonon/thermal_displacements.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.ratio_prolate" title="Link to this definition"></a></dt>
 <dd><p>This will compute ratio between largest and smallest eigenvalue of Ucart.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif">
-<span class="sig-name descname"><span class="pre">to_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L462-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_structure_with_site_properties_Ucif</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L462-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.to_structure_with_site_properties_Ucif" title="Link to this definition"></a></dt>
 <dd><p>Transfers this object into a structure with site properties (Ucif).
 This is useful for sorting the atoms in the structure including site properties.
 e.g. with code like this:
@@ -2352,7 +2352,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion">
-<span class="sig-name descname"><span class="pre">visualize_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'visualization.vesta'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L306-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">visualize_directionality_quality_criterion</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'visualization.vesta'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">which_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="m"><span class="pre">0</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L306-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.visualize_directionality_quality_criterion" title="Link to this definition"></a></dt>
 <dd><p>Will create a VESTA file for visualization of the directionality criterion.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2368,11 +2368,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif">
-<span class="sig-name descname"><span class="pre">write_cif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../phonon/thermal_displacements.py#L211-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif" title="Link to this definition"></a></dt>
-<dd><p>Write a cif including thermal displacements.</p>
+<span class="sig-name descname"><span class="pre">write_cif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L211-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif" title="Link to this definition"></a></dt>
+<dd><p>Write a CIF including thermal displacements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>filename</strong> – name of the cif file</p>
+<dd class="field-odd"><p><strong>filename</strong> – name of the CIF file</p>
 </dd>
 </dl>
 </dd></dl>
diff --git a/docs/pymatgen.symmetry.html b/docs/pymatgen.symmetry.html
index afe805f7fa5..cdd833720aa 100644
--- a/docs/pymatgen.symmetry.html
+++ b/docs/pymatgen.symmetry.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.symmetry package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.symmetry package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -263,7 +263,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L940-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">eigen_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">matrix_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L940-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A class to analyze the point group of a molecule.</p>
 <p>The general outline of the algorithm is as follows:</p>
@@ -306,7 +306,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms">
-<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1424-L1435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_equivalent_atoms</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1424-L1435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="Link to this definition"></a></dt>
 <dd><p>Get sets of equivalent atoms with symmetry operations.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -329,19 +329,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup">
-<span class="sig-name descname"><span class="pre">get_pointgroup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1290-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pointgroup</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1290-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_pointgroup" title="Link to this definition"></a></dt>
 <dd><p>Get a PointGroup object for the molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number">
-<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1303-L1311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rotational_symmetry_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1303-L1311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_rotational_symmetry_number" title="Link to this definition"></a></dt>
 <dd><p>Return the rotational symmetry number.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1294-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1294-L1301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Return symmetry operations as a list of SymmOp objects. Returns Cartesian coord
 symmops.</p>
 <dl class="field-list simple">
@@ -356,12 +356,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op">
-<span class="sig-name descname"><span class="pre">inversion_op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">SymmOp(self.affine_matrix=array([[-1.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-1.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-1.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">1.]]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">inversion_op</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">SymmOp(self.affine_matrix=array([[-1.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-1.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-1.,</span>&#160; <span class="pre">0.],</span>&#160;&#160;&#160;&#160;&#160;&#160;&#160; <span class="pre">[-0.,</span> <span class="pre">-0.,</span> <span class="pre">-0.,</span>&#160; <span class="pre">1.]]))</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.inversion_op" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op">
-<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1313-L1329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid_op</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1313-L1329"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.is_valid_op" title="Link to this definition"></a></dt>
 <dd><p>Check if a particular symmetry operation is a valid symmetry operation for a
 molecule, i.e., the operation maps all atoms to another equivalent atom.</p>
 <dl class="field-list simple">
@@ -379,7 +379,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule">
-<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1437-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetrize_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1437-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.symmetrize_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via
 <a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"><code class="xref py py-meth docutils literal notranslate"><span class="pre">get_equivalent_atoms()</span></code></a>
@@ -414,12 +414,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1643-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sch_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">operations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1643-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a point group, which is a sequence of symmetry operations.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol">
-<span class="sig-name descname"><span class="pre">sch_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sch_symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/analyzer.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.PointGroupOperations.sch_symbol" title="Link to this definition"></a></dt>
 <dd><p>Schoenflies symbol of the point group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -444,7 +444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L72-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L72-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Takes a pymatgen Structure object and a symprec.</p>
 <p>Uses spglib to perform various symmetry finding operations.</p>
@@ -465,7 +465,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive">
-<span class="sig-name descname"><span class="pre">find_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L372-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L372-L401"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.find_primitive" title="Link to this definition"></a></dt>
 <dd><p>Find a primitive version of the unit cell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -488,7 +488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure">
-<span class="sig-name descname"><span class="pre">get_conventional_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L571-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conventional_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L571-L885"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_standard_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a structure with a conventional cell according to certain standards. The
 standards are defined in Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -519,7 +519,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix">
-<span class="sig-name descname"><span class="pre">get_conventional_to_primitive_transformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L448-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conventional_to_primitive_transformation_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L448-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_conventional_to_primitive_transformation_matrix" title="Link to this definition"></a></dt>
 <dd><p>Get the transformation matrix to transform a conventional unit cell to a
 primitive cell according to certain standards the standards are defined in
 Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput electronic band structure
@@ -538,7 +538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system">
-<span class="sig-name descname"><span class="pre">get_crystal_system</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">CrystalSystem</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L185-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_crystal_system</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">CrystalSystem</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L185-L213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_crystal_system" title="Link to this definition"></a></dt>
 <dd><p>Get the crystal system for the structure, e.g. (triclinic, orthorhombic,
 cubic, etc.).</p>
 <dl class="field-list simple">
@@ -556,7 +556,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall">
-<span class="sig-name descname"><span class="pre">get_hall</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L165-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hall</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L165-L171"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_hall" title="Link to this definition"></a></dt>
 <dd><p>Get Hall symbol for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -570,7 +570,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh">
-<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L403-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L403-L424"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh" title="Link to this definition"></a></dt>
 <dd><p>k-point mesh of the Brillouin zone generated taken into account symmetry.The
 method returns the irreducible kpoints of the mesh and their weights.</p>
 <dl class="field-list simple">
@@ -594,7 +594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map">
-<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L426-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ir_reciprocal_mesh_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mesh</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(10,</span> <span class="pre">10,</span> <span class="pre">10)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L426-L446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_ir_reciprocal_mesh_map" title="Link to this definition"></a></dt>
 <dd><p>Same as ‘get_ir_reciprocal_mesh’ but the full grid together with the mapping
 that maps a reducible to an irreducible kpoint is returned.</p>
 <dl class="field-list simple">
@@ -618,7 +618,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights">
-<span class="sig-name descname"><span class="pre">get_kpoint_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L887-L931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoint_weights</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpoints</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L887-L931"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_kpoint_weights" title="Link to this definition"></a></dt>
 <dd><p>Calculate the weights for a list of kpoints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -637,7 +637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type">
-<span class="sig-name descname"><span class="pre">get_lattice_type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">LatticeType</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L215-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_lattice_type</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">LatticeType</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L215-L232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_lattice_type" title="Link to this definition"></a></dt>
 <dd><p>Get the lattice for the structure, e.g. (triclinic, orthorhombic, cubic,
 etc.).This is the same as the crystal system with the exception of the
 hexagonal/rhombohedral lattice.</p>
@@ -656,7 +656,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations">
-<span class="sig-name descname"><span class="pre">get_point_group_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L301-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_point_group_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L301-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_operations" title="Link to this definition"></a></dt>
 <dd><p>Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord symm ops. But Cartesian can be returned too.</p>
 <dl class="field-list simple">
@@ -675,7 +675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol">
-<span class="sig-name descname"><span class="pre">get_point_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L173-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_point_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L173-L183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_point_group_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the point group associated with the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -689,7 +689,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L492-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_standard_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L492-L569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_primitive_standard_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a structure with a primitive cell according to certain standards. The
 standards are defined in Setyawan, W., &amp; Curtarolo, S. (2010). High-throughput
 electronic band structure calculations: Challenges and tools. Computational
@@ -717,7 +717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure">
-<span class="sig-name descname"><span class="pre">get_refined_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L343-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_refined_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keep_site_properties</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L343-L370"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_refined_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the refined structure based on detected symmetry. The refined structure is
 a <em>conventional</em> cell setting with atoms moved to the expected symmetry positions.</p>
 <dl class="field-list simple">
@@ -739,7 +739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number">
-<span class="sig-name descname"><span class="pre">get_space_group_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L145-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_number</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">int</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L145-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_number" title="Link to this definition"></a></dt>
 <dd><p>Get the international spacegroup number (e.g., 62) for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -753,7 +753,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations">
-<span class="sig-name descname"><span class="pre">get_space_group_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L153-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_operations</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L153-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_operations" title="Link to this definition"></a></dt>
 <dd><p>Get the SpacegroupOperations for the Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -764,7 +764,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol">
-<span class="sig-name descname"><span class="pre">get_space_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L137-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_symbol</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L137-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_space_group_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup symbol (e.g., Pnma) for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -778,7 +778,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure">
-<span class="sig-name descname"><span class="pre">get_symmetrized_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L328-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetrized_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L328-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized structure. A symmetrized structure is one where the sites
 have been grouped into symmetrically equivalent groups.</p>
 <dl class="field-list simple">
@@ -790,7 +790,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset">
-<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L234-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_dataset</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L234-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_dataset" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetry dataset as a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -817,7 +817,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L282-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L282-L299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Return symmetry operations as a list of SymmOp objects. By default returns
 fractional coord sym_ops. But Cartesian can be returned too.</p>
 <dl class="field-list simple">
@@ -832,7 +832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue">
-<span class="sig-name descname"><span class="pre">is_laue</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L933-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_laue</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L933-L937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupAnalyzer.is_laue" title="Link to this definition"></a></dt>
 <dd><p>Check if the point group of the structure has Laue symmetry (centrosymmetry).</p>
 </dd></dl>
 
@@ -840,7 +840,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1593-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpacegroupOperations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_symbol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">int_number</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmops</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1593-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code></p>
 <p>Represents a space group, which is a collection of symmetry operations.</p>
 <dl class="field-list simple">
@@ -855,7 +855,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent">
-<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1608-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">are_symmetrically_equivalent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1608-L1637"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SpacegroupOperations.are_symmetrically_equivalent" title="Link to this definition"></a></dt>
 <dd><p>Given two sets of PeriodicSites, test if they are actually symmetrically
 equivalent under this space group. Useful, for example, if you want to test if
 selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as
@@ -884,7 +884,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.SymmetryUndetermined">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryUndetermined</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L54-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SymmetryUndetermined" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryUndetermined</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L54-L58"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.SymmetryUndetermined" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ValueError</span></code></p>
 <p>An Exception for when symmetry cannot be determined. This might happen
 when, for example, atoms are very close together.</p>
@@ -892,7 +892,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.cluster_sites">
-<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1516-L1548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cluster_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">give_only_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1516-L1548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.cluster_sites" title="Link to this definition"></a></dt>
 <dd><p>Cluster sites based on distance and species type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -919,7 +919,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.generate_full_symmops">
-<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1551-L1590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generate_full_symmops</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symmops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1551-L1590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.generate_full_symmops" title="Link to this definition"></a></dt>
 <dd><p>Recursive algorithm to permute through all possible combinations of the initially
 supplied symmetry operations to arrive at a complete set of operations mapping a
 single atom to all other equivalent atoms in the point group. This assumes that the
@@ -942,7 +942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.analyzer.iterative_symmetrize">
-<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/analyzer.py#L1472-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">iterative_symmetrize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_n</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">epsilon</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/analyzer.py#L1472-L1513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.analyzer.iterative_symmetrize" title="Link to this definition"></a></dt>
 <dd><p>Get a symmetrized molecule.</p>
 <p>The equivalent atoms obtained via
 <a class="reference internal" href="#pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms" title="pymatgen.symmetry.analyzer.PointGroupAnalyzer.get_equivalent_atoms"><code class="xref py py-meth docutils literal notranslate"><span class="pre">get_equivalent_atoms()</span></code></a>
@@ -992,7 +992,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 generate high-symmetry k-paths using different conventions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmKpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'setyawan_curtarolo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/bandstructure.py#L27-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HighSymmKpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">path_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'setyawan_curtarolo'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/bandstructure.py#L27-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class generates path along high symmetry lines in the
 Brillouin zone according to different conventions.
@@ -1037,7 +1037,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">equiv_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">equiv_labels</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.equiv_labels" title="Link to this definition"></a></dt>
 <dd><p>The correspondence between the kpoint symbols in the Latimer and
 Munro convention, Setyawan and Curtarolo, and Hinuma
 conventions respectively. Only generated when path_type = ‘all’.</p>
@@ -1045,7 +1045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_continuous_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/bandstructure.py#L285-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_continuous_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandstructure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/bandstructure.py#L285-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.get_continuous_path" title="Link to this definition"></a></dt>
 <dd><p>Obtain a continuous version of an inputted path using graph theory.
 This routine will attempt to add connections between nodes of
 odd-degree to ensure a Eulerian path can be formed. Initial
@@ -1067,14 +1067,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.label_index">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.label_index" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_index</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.label_index" title="Link to this definition"></a></dt>
 <dd><p>The correspondence between numbers and kpoint symbols for the
 combined kpath generated when path_type = ‘all’. None otherwise.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_lengths</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_lengths</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_lengths" title="Link to this definition"></a></dt>
 <dd><p>List of lengths of the Latimer and Munro, Setyawan and Curtarolo, and Hinuma
 conventions in the combined HighSymmKpath object when path_type = ‘all’ respectively.
 None otherwise.</p>
@@ -1082,7 +1082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.bandstructure.HighSymmKpath.path_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">path_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/bandstructure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.bandstructure.HighSymmKpath.path_type" title="Link to this definition"></a></dt>
 <dd><p>The type of kpath chosen.</p>
 </dd></dl>
 
@@ -1096,12 +1096,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 SpaceGroup data as published in his textbook “Structure of Materials”.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L105-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PointGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L105-L168"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.PointGroup" title="pymatgen.symmetry.groups.PointGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">PointGroup</span></code></a></p>
 <p>A Point Group, with generators and symmetry operations.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symbol" title="Link to this definition"></a></dt>
 <dd><p>Full International or Hermann-Mauguin Symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1112,7 +1112,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.generators">
-<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.generators" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.generators" title="Link to this definition"></a></dt>
 <dd><p>List of generator matrices. Note that 3x3 matrices are used for Point Groups.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1123,7 +1123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.PointGroup.symmetry_ops">
-<span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symmetry_ops</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.PointGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Full set of symmetry operations as matrices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1142,12 +1142,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L171-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L171-L524"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.groups.SpaceGroup" title="pymatgen.symmetry.groups.SpaceGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">SpaceGroup</span></code></a></p>
 <p>A SpaceGroup.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.symbol">
-<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">symbol</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.symbol" title="Link to this definition"></a></dt>
 <dd><p>Full International or Hermann-Mauguin Symbol.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1158,7 +1158,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.int_number">
-<span class="sig-name descname"><span class="pre">int_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.int_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">int_number</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.int_number" title="Link to this definition"></a></dt>
 <dd><p>International number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1169,7 +1169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.generators">
-<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.generators" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">generators</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.generators" title="Link to this definition"></a></dt>
 <dd><p>List of generator matrices. Note that 4x4 matrices are used for Space Groups.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1180,7 +1180,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SpaceGroup.order">
-<span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.order" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SpaceGroup.order" title="Link to this definition"></a></dt>
 <dd><p>Order of Space Group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1209,12 +1209,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryGroup</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L40-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetryGroup</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L40-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract class representing a symmetry group.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.is_subgroup">
-<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L72-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_subgroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_subgroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supergroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L72-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_subgroup" title="Link to this definition"></a></dt>
 <dd><p>True if this group is a subgroup of the supplied group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1231,7 +1231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.is_supergroup">
-<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L84-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_supergroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_supergroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subgroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.groups.SymmetryGroup" title="pymatgen.symmetry.groups.SymmetryGroup"><span class="pre">SymmetryGroup</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L84-L94"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.is_supergroup" title="Link to this definition"></a></dt>
 <dd><p>True if this group is a supergroup of the supplied group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1248,14 +1248,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">symmetry_ops</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">set</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/groups.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.symmetry_ops" title="Link to this definition"></a></dt>
 <dd><p>Returns:
 List of symmetry operations associated with the group.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.SymmetryGroup.to_latex_string">
-<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L96-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.to_latex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L96-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.SymmetryGroup.to_latex_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
 <dd class="field-odd"><p>A latex formatted group symbol with proper subscripts and overlines.</p>
@@ -1267,7 +1267,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.in_array_list">
-<span class="sig-name descname"><span class="pre">in_array_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">array_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L555-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.in_array_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_array_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">array_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L555-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.in_array_list" title="Link to this definition"></a></dt>
 <dd><p>Extremely efficient nd-array comparison using numpy’s broadcasting. This
 function checks if a particular array a, is present in a list of arrays.
 It works for arrays of any size, e.g. even matrix searches.</p>
@@ -1290,7 +1290,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.groups.sg_symbol_from_int_number">
-<span class="sig-name descname"><span class="pre">sg_symbol_from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/groups.py#L527-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.sg_symbol_from_int_number" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sg_symbol_from_int_number</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">int_number</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hexagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/groups.py#L527-L552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.groups.sg_symbol_from_int_number" title="Link to this definition"></a></dt>
 <dd><p>Obtains a SpaceGroup name from its international number.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1315,7 +1315,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes for generating high-symmetry k-paths using different conventions.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L40-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathBase</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L40-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>This is the base class for classes used to generate high-symmetry
 paths in reciprocal space (k-paths) for band structure calculations.</p>
@@ -1334,31 +1334,31 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.get_kpoints">
-<span class="sig-name descname"><span class="pre">get_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L86-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.get_kpoints" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_kpoints</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L86-L112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.get_kpoints" title="Link to this definition"></a></dt>
 <dd><p>Get kpoints along the path in Cartesian coordinates together with the critical-point labels.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.kpath">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpath</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.kpath" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">kpath</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.kpath" title="Link to this definition"></a></dt>
 <dd><p>The symmetry line path in reciprocal space.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.lattice" title="Link to this definition"></a></dt>
 <dd><p>The real space lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.rec_lattice">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rec_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.rec_lattice" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">rec_lattice</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.rec_lattice" title="Link to this definition"></a></dt>
 <dd><p>The reciprocal space lattice.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathBase.structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathBase.structure" title="Link to this definition"></a></dt>
 <dd><p>The input structure.</p>
 </dd></dl>
 
@@ -1366,7 +1366,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathLatimerMunro</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L982-L2144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathLatimerMunro</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">has_magmoms</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom_axis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L982-L2144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in the
 Brillouin zone. It is based on the method outlined in:
@@ -1410,19 +1410,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.label_points">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L2106-L2138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_points" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L2106-L2138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_points" title="Link to this definition"></a></dt>
 <dd><p>Axes used in generating labels for Latimer-Munro convention.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L2140-L2144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">label_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L2140-L2144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.label_symbol" title="Link to this definition"></a></dt>
 <dd><p>Letters used in generating labels for the Latimer-Munro convention.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mag_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">mag_type</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathLatimerMunro.mag_type" title="Link to this definition"></a></dt>
 <dd><p>The type of magnetic space group as a string. Current implementation does not
 distinguish between types 3 and 4, so return value is ‘3/4’. If has_magmoms is
 False, returns ‘0’.</p>
@@ -1432,7 +1432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSeek">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSeek</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system_is_tri</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L862-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSeek" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSeek</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">system_is_tri</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L862-L979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSeek" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in the Brillouin zone. It is based on
 Hinuma, Y., Pizzi, G., Kumagai, Y., Oba, F., &amp; Tanaka, I. (2017). Band structure diagram paths
@@ -1458,7 +1458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSetyawanCurtarolo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L115-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">KPathSetyawanCurtarolo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L115-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.kpath.KPathBase" title="pymatgen.symmetry.kpath.KPathBase"><code class="xref py py-class docutils literal notranslate"><span class="pre">KPathBase</span></code></a></p>
 <p>This class looks for a path along high-symmetry lines in
 the Brillouin zone.
@@ -1489,157 +1489,157 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc">
-<span class="sig-name descname"><span class="pre">bcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L309-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L309-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bcc" title="Link to this definition"></a></dt>
 <dd><p>BCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1">
-<span class="sig-name descname"><span class="pre">bctet1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L339-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bctet1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L339-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet1" title="Link to this definition"></a></dt>
 <dd><p>BCT1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2">
-<span class="sig-name descname"><span class="pre">bctet2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L355-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bctet2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">a</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L355-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.bctet2" title="Link to this definition"></a></dt>
 <dd><p>BCT2 Path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conventional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">conventional</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.conventional" title="Link to this definition"></a></dt>
 <dd><p>The conventional cell structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic">
-<span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L280-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cubic</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L280-L290"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.cubic" title="Link to this definition"></a></dt>
 <dd><p>CUB Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc">
-<span class="sig-name descname"><span class="pre">fcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L292-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fcc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L292-L307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.fcc" title="Link to this definition"></a></dt>
 <dd><p>FCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex">
-<span class="sig-name descname"><span class="pre">hex</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">hex</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L550-L566"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.hex" title="Link to this definition"></a></dt>
 <dd><p>HEX Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl">
-<span class="sig-name descname"><span class="pre">mcl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L613-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mcl</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">beta</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L613-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mcl" title="Link to this definition"></a></dt>
 <dd><p>MCL Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1">
-<span class="sig-name descname"><span class="pre">mclc1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L643-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L643-L675"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc1" title="Link to this definition"></a></dt>
 <dd><p>MCLC1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2">
-<span class="sig-name descname"><span class="pre">mclc2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L677-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L677-L708"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc2" title="Link to this definition"></a></dt>
 <dd><p>MCLC2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3">
-<span class="sig-name descname"><span class="pre">mclc3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L710-L743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L710-L743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc3" title="Link to this definition"></a></dt>
 <dd><p>MCLC3 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4">
-<span class="sig-name descname"><span class="pre">mclc4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L745-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc4</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L745-L778"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc4" title="Link to this definition"></a></dt>
 <dd><p>MCLC4 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5">
-<span class="sig-name descname"><span class="pre">mclc5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L780-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mclc5</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L780-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.mclc5" title="Link to this definition"></a></dt>
 <dd><p>MCLC5 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc">
-<span class="sig-name descname"><span class="pre">orc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L389-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L389-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orc" title="Link to this definition"></a></dt>
 <dd><p>ORC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc">
-<span class="sig-name descname"><span class="pre">orcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L515-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L515-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcc" title="Link to this definition"></a></dt>
 <dd><p>ORCC Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1">
-<span class="sig-name descname"><span class="pre">orcf1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L410-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L410-L433"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf1" title="Link to this definition"></a></dt>
 <dd><p>ORFC1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2">
-<span class="sig-name descname"><span class="pre">orcf2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L435-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L435-L461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf2" title="Link to this definition"></a></dt>
 <dd><p>ORFC2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3">
-<span class="sig-name descname"><span class="pre">orcf3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L463-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orcf3</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L463-L484"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orcf3" title="Link to this definition"></a></dt>
 <dd><p>ORFC3 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci">
-<span class="sig-name descname"><span class="pre">orci</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L486-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orci</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L486-L513"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.orci" title="Link to this definition"></a></dt>
 <dd><p>ORCI Path.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim" title="Link to this definition"></a></dt>
 <dd><p>The primitive cell structure.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">prim_rec</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/kpath.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.prim_rec" title="Link to this definition"></a></dt>
 <dd><p>The primitive reciprocal cell structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1">
-<span class="sig-name descname"><span class="pre">rhl1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L568-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rhl1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L568-L593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl1" title="Link to this definition"></a></dt>
 <dd><p>RHL1 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2">
-<span class="sig-name descname"><span class="pre">rhl2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L595-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rhl2</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">alpha</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L595-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.rhl2" title="Link to this definition"></a></dt>
 <dd><p>RHL2 Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet">
-<span class="sig-name descname"><span class="pre">tet</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L321-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tet</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L321-L337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tet" title="Link to this definition"></a></dt>
 <dd><p>TET Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria">
-<span class="sig-name descname"><span class="pre">tria</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L819-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">tria</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L819-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.tria" title="Link to this definition"></a></dt>
 <dd><p>TRI1a Path.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib">
-<span class="sig-name descname"><span class="pre">trib</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/kpath.py#L840-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">trib</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/kpath.py#L840-L859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.kpath.KPathSetyawanCurtarolo.trib" title="Link to this definition"></a></dt>
 <dd><p>TRI1b Path.</p>
 </dd></dl>
 
@@ -1651,7 +1651,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Magnetic space groups.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.maggroups.MagneticSpaceGroup">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticSpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/maggroups.py#L33-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagneticSpaceGroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/maggroups.py#L33-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><code class="xref py py-class docutils literal notranslate"><span class="pre">MagneticSpaceGroup</span></code></a></p>
 <p>Representation of a magnetic space group.</p>
 <p>Initialize a MagneticSpaceGroup from its Belov, Neronova and
@@ -1736,7 +1736,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides classes for non-standard space-group settings.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JonesFaithfulTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L29-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">JonesFaithfulTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">P</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">p</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L29-L201"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Transformation for space-groups defined in a non-standard setting.</p>
 <p>Transform between settings using matrix P and origin shift vector p,
@@ -1762,13 +1762,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Chapter 1.5, pp. 75-106.</p>
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.P">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.P" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">P</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.P" title="Link to this definition"></a></dt>
 <dd><p>Transformation matrix.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_origin_shift</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L75-L87"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_origin_shift" title="Link to this definition"></a></dt>
 <dd><p>Construct SpaceGroupTransformation from its origin shift string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1782,7 +1782,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_transformation_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L62-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_transformation_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L62-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.from_transformation_str" title="Link to this definition"></a></dt>
 <dd><p>Construct SpaceGroupTransformation from its transformation string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1796,19 +1796,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">Self</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>JonesFaithfulTransformation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.p">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.p" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">p</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.p" title="Link to this definition"></a></dt>
 <dd><p>Translation vector.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transformation_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L89-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transformation_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformation_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'a,b,c;0,0,0'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L89-L130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.parse_transformation_string" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>transformation_string</strong> (<em>str</em><em>, </em><em>optional</em>) – Defaults to “a,b,c;0,0,0”.</p>
@@ -1827,25 +1827,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords">
-<span class="sig-name descname"><span class="pre">transform_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L179-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L179-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_coords" title="Link to this definition"></a></dt>
 <dd><p>Takes a list of coordinates and transforms them.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice">
-<span class="sig-name descname"><span class="pre">transform_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L188-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L188-L190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_lattice" title="Link to this definition"></a></dt>
 <dd><p>Transforms a lattice.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop">
-<span class="sig-name descname"><span class="pre">transform_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/settings.py#L160-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transform_symmop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.MagSymmOp" title="pymatgen.core.operations.MagSymmOp"><span class="pre">MagSymmOp</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/settings.py#L160-L177"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transform_symmop" title="Link to this definition"></a></dt>
 <dd><p>Takes a symmetry operation and transforms it.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transformation_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transformation_string</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/settings.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.settings.JonesFaithfulTransformation.transformation_string" title="Link to this definition"></a></dt>
 <dd><p>Transformation string.</p>
 </dd></dl>
 
@@ -1857,7 +1857,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Analysis of site symmetries.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations">
-<span class="sig-name descname"><span class="pre">get_shared_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/site_symmetries.py#L49-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shared_symmetry_operations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/site_symmetries.py#L49-L85"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_shared_symmetry_operations" title="Link to this definition"></a></dt>
 <dd><p>Get all the point group operations shared by a pair of atomic sites
 in the form [[point operations of site index 1],[],…,[]].</p>
 <dl class="field-list simple">
@@ -1876,7 +1876,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.symmetry.site_symmetries.get_site_symmetries">
-<span class="sig-name descname"><span class="pre">get_site_symmetries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/site_symmetries.py#L16-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_site_symmetries" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_symmetries</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">precision</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/site_symmetries.py#L16-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.site_symmetries.get_site_symmetries" title="Link to this definition"></a></dt>
 <dd><p>Get all the point group operations centered on each atomic site
 in the form [[point operations of site index 1]…[[point operations of site index N]]].</p>
 <dl class="field-list simple">
@@ -1898,7 +1898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements symmetry-related structure forms.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetrizedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_letters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/structure.py#L20-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SymmetrizedStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">spacegroup</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.symmetry.analyzer.SpacegroupOperations" title="pymatgen.symmetry.analyzer.SpacegroupOperations"><span class="pre">SpacegroupOperations</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">equivalent_positions</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wyckoff_letters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/structure.py#L20-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><code class="xref py py-class docutils literal notranslate"><span class="pre">Structure</span></code></a></p>
 <p>This class represents a symmetrized structure, i.e. a structure
 where the spacegroup and symmetry operations are defined. This class is
@@ -1906,7 +1906,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 pymatgen.symmetry.analyzer.SpacegroupAnalyzer.get_symmetrized_structure.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices">
-<span class="sig-name descname"><span class="pre">equivalent_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/symmetry/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">equivalent_indices</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/symmetry/structure.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.equivalent_indices" title="Link to this definition"></a></dt>
 <dd><p>A list of lists of indices of the sites in the structure that are
 considered equivalent based on the symmetry operations of the space group.</p>
 <dl class="field-list simple">
@@ -1928,19 +1928,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/structure.py#L127-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/structure.py#L127-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/structure.py#L70-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/structure.py#L70-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Make a copy of the SymmetrizedStructure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites">
-<span class="sig-name descname"><span class="pre">find_equivalent_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/structure.py#L79-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_equivalent_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/structure.py#L79-L95"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.find_equivalent_sites" title="Link to this definition"></a></dt>
 <dd><p>Find all symmetrically equivalent sites for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1960,7 +1960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.symmetry.structure.SymmetrizedStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../symmetry/structure.py#L137-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../symmetry/structure.py#L137-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.symmetry.structure.SymmetrizedStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html
index a52156ef213..9a94aa653ee 100644
--- a/docs/pymatgen.transformations.html
+++ b/docs/pymatgen.transformations.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.transformations package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.transformations package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
         <script async="async" src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-mml-chtml.js"></script>
@@ -36,7 +36,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -303,7 +303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements more advanced transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1554-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1552-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Create adsorbate structures.</p>
 <p>Use AdsorbateSiteFinder to add an adsorbate to a slab.</p>
@@ -332,7 +332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1600-L1629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1598-L1627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -353,7 +353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -361,7 +361,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_balance_sp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L58-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargeBalanceTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge_balance_sp</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L58-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This is a transformation that disorders a structure to make it charge
 balanced, given an oxidation state-decorated structure.</p>
@@ -373,7 +373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L71-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L71-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.ChargeBalanceTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -389,7 +389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1423-L1551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1421-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that aims to generate a nearly cubic supercell structure
 from a structure.</p>
@@ -419,7 +419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1467-L1551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1465-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>The algorithm solves for a transformation matrix that makes the
 supercell cubic. The matrix must have integer entries, so entries are
 rounded (in such a way that forces the matrix to be non-singular). From
@@ -444,7 +444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1189-L1304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1187-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Not to be confused with OrderDisorderedTransformation,
 this transformation attempts to obtain a
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1208-L1237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1206-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -480,7 +480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -488,7 +488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L928-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L928-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that performs doping of a structure.</p>
 <dl class="field-list simple">
@@ -521,7 +521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L977-L1109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L977-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -541,7 +541,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -549,7 +549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumerateStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_disordered_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ewald'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_jobs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L242-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EnumerateStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_disordered_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_criteria</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Callable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ewald'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_jobs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L242-L473"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Order a disordered structure using enumlib. For complete orderings, this
 generally produces fewer structures that the OrderDisorderedStructure
@@ -601,7 +601,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L322-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L322-L465"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get either a single ordered structure or a sequence of all ordered
 structures.</p>
 <dl class="field-list simple">
@@ -628,7 +628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.EnumerateStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -636,7 +636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1307-L1420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1305-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a gb from a bulk structure.</p>
 <dl class="field-list simple">
@@ -702,7 +702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1394-L1420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1392-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -722,7 +722,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderParameterConstraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraint_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L536-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderParameterConstraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraint_name</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_constraints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L536-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class can be used to supply MagOrderingTransformation
 to just a specific subset of species or sites that satisfy the
@@ -746,7 +746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint">
-<span class="sig-name descname"><span class="pre">satisfies_constraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">satisfies_constraint</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L587-L598"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderParameterConstraint.satisfies_constraint" title="Link to this definition"></a></dt>
 <dd><p>Check if a periodic site satisfies the constraint.</p>
 </dd></dl>
 
@@ -754,7 +754,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mag_species_spin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L601-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MagOrderingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mag_species_spin</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_model</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L601-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation takes a structure and returns a list of collinear
 magnetic orderings. For disordered structures, make an ordered
@@ -783,7 +783,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L806-L889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L806-L889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply MagOrderTransformation to an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -807,14 +807,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">determine_min_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L650-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">determine_min_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L650-L684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.determine_min_cell" title="Link to this definition"></a></dt>
 <dd><p>Determine the smallest supercell that is able to enumerate
 the provided structure with the given order parameter.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MagOrderingTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -822,7 +822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L2069-L2136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2067-L2134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Uses a Monte Carlo rattle procedure to randomly perturb the sites in a
 structure.</p>
@@ -853,7 +853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L2113-L2133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2111-L2131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -869,7 +869,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultipleSubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp_to_replace</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_fraction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substitution_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_balance_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L147-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultipleSubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sp_to_replace</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r_fraction</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">substitution_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_balance_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">order</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L147-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Perform multiple substitutions on a structure. For example, can do a
 fractional replacement of Ge in LiGePS with a list of species, creating one
@@ -903,7 +903,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L190-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L190-L231"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -922,7 +922,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MultipleSubstitutionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -930,7 +930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1798-L2066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1796-L2064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a special quasi-random structure (SQS)
 from a structure with partial occupancies.</p>
@@ -978,7 +978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1931-L1998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1929-L1996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply SQS transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -997,7 +997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1005,7 +1005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1117-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1115-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a slab from a structure.</p>
 <dl class="field-list simple">
@@ -1035,7 +1035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1166-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1164-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1051,7 +1051,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1709-L1788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1707-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Use AdsorptionSiteFinder to perform substitution-type doping on the surface
 and returns all possible configurations where one dopant is substituted
@@ -1079,7 +1079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L1753-L1783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1751-L1781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1100,7 +1100,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1108,7 +1108,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictorTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_volumes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L476-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionPredictorTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">threshold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_volumes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L476-L533"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation takes a structure and uses the structure
 prediction module to find likely site substitutions.</p>
@@ -1123,7 +1123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L493-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L493-L525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1142,7 +1142,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstitutionPredictorTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1150,7 +1150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SuperTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstructures_per_trans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L94-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SuperTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">transformations</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nstructures_per_trans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L94-L144"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This is a transformation that is inherently one-to-many. It is constructed
 from a list of transformations and returns one structure for each
@@ -1170,7 +1170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L114-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L114-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1189,7 +1189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/advanced_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SuperTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1197,7 +1197,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.find_codopant">
-<span class="sig-name descname"><span class="pre">find_codopant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/advanced_transformations.py#L897-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.find_codopant" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_codopant</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L897-L925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.find_codopant" title="Link to this definition"></a></dt>
 <dd><p>Find the element from “allowed elements” that (i) possesses the desired
 “oxidation state” and (ii) is closest in ionic radius to the target specie.</p>
 <dl class="field-list simple">
@@ -1227,7 +1227,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All transformations should inherit the AbstractTransformation ABC.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.AddSitePropertyTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddSitePropertyTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L456-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddSitePropertyTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L456-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Simple transformation to add site properties to a given structure.</p>
 <dl class="field-list simple">
@@ -1237,7 +1237,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L466-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L466-L479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.AddSitePropertyTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1254,7 +1254,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.InsertSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L28-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InsertSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L28-L71"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes certain sites with certain species.</p>
 <dl class="field-list simple">
@@ -1272,7 +1272,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L49-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L49-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.InsertSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1289,7 +1289,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L194-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractions</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L194-L453"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove fraction of specie from a structure.
 Requires an oxidation state decorated structure for Ewald sum to be
@@ -1337,27 +1337,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE">
-<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L391-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L391-L445"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1383,7 +1383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.PartialRemoveSitesTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1391,7 +1391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialSiteDistortionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L482-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RadialSiteDistortionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">displacement</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L482-L560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Radially perturbs atoms around a site. Can be used to create spherical distortion due to a
 point defect.</p>
@@ -1413,7 +1413,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L505-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L505-L542"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1427,7 +1427,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Determine if a Transformation is a one-to-many transformation. If a
 Transformation is a one-to-many transformation, the
 apply_transformation method should have a keyword arg
@@ -1437,7 +1437,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RadialSiteDistortionTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.</p>
@@ -1447,7 +1447,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RemoveSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L110-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove certain sites in a structure.</p>
 <dl class="field-list simple">
@@ -1457,7 +1457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L120-L132"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.RemoveSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1474,7 +1474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReplaceSiteSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_species_map</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L74-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ReplaceSiteSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_species_map</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L74-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes certain sites with certain species.</p>
 <dl class="field-list simple">
@@ -1489,7 +1489,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L89-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L89-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.ReplaceSiteSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1506,7 +1506,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TranslateSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_move</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vector</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector_in_frac_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L138-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TranslateSitesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices_to_move</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vector</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector_in_frac_coords</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L138-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class translates a set of sites by a certain vector.</p>
 <dl class="field-list simple">
@@ -1525,7 +1525,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L157-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L157-L173"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1540,13 +1540,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/site_transformations.py#L187-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/site_transformations.py#L187-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="pymatgen.transformations.site_transformations.TranslateSitesTransformation"><span class="pre">TranslateSitesTransformation</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation" title="pymatgen.transformations.site_transformations.TranslateSitesTransformation"><span class="pre">TranslateSitesTransformation</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/site_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.site_transformations.TranslateSitesTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>TranslateSitesTransformation with the reverse translation.</p>
 </dd></dl>
 
@@ -1561,7 +1561,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 All transformations should inherit the AbstractTransformation ABC.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AutoOxiStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L102-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AutoOxiStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_permutations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.015</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L102-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation automatically decorates a structure with oxidation
 states using a bond valence approach.</p>
@@ -1584,7 +1584,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L134-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L134-L143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.AutoOxiStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1600,7 +1600,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargedCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L782-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChargedCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L782-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The ChargedCellTransformation applies a charge to a structure (or defect
 object).</p>
@@ -1612,7 +1612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L795-L806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L795-L806"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1626,7 +1626,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ChargedCellTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>NotImplementedError.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1639,7 +1639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ConventionalCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConventionalCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L625-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ConventionalCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L625-L653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class finds the conventional cell of the input structure.</p>
 <dl class="field-list simple">
@@ -1654,7 +1654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>as the non-right-angle in the unit cell.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L640-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L640-L650"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ConventionalCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get most primitive cell for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1670,7 +1670,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L695-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DeformStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">deformation</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L695-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation deforms a structure by a deformation gradient matrix.</p>
 <dl class="field-list simple">
@@ -1680,7 +1680,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L706-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L706-L715"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1694,7 +1694,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DeformStructureTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -1702,7 +1702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiscretizeOccupanciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fix_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L726-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DiscretizeOccupanciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fix_denominator</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L726-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Discretizes the site occupancies in a disordered structure; useful for
 grouping similar structures or as a pre-processing step for order-disorder
@@ -1724,7 +1724,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L752-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L752-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.DiscretizeOccupanciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Discretizes the site occupancies in the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1740,7 +1740,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderedStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_oxi_states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L409-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OrderDisorderedStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetrized_structures</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_oxi_states</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L409-L590"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Order a disordered structure. The disordered structure must be oxidation
 state decorated for Ewald sum to be computed. No attempt is made to perform
@@ -1776,22 +1776,22 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L456-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L456-L577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>For this transformation, the apply_transformation method will return
 only the ordered structure with the lowest Ewald energy, to be
 consistent with the method signature of the other transformations.
@@ -1821,13 +1821,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lowest_energy_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">lowest_energy_structure</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OrderDisorderedStructureTransformation.lowest_energy_structure" title="Link to this definition"></a></dt>
 <dd><p>Lowest energy structure found.</p>
 </dd></dl>
 
@@ -1835,7 +1835,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L77-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateDecorationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L77-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation decorates a structure with oxidation states.</p>
 <dl class="field-list simple">
@@ -1848,7 +1848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L88-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L88-L99"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateDecorationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1864,13 +1864,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateRemovalTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L146-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OxidationStateRemovalTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L146-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation removes oxidation states from a structure.</p>
 <p>No arg needed.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L152-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L152-L161"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.OxidationStateRemovalTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1886,7 +1886,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSpecieTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fraction_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L341-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PartialRemoveSpecieTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fraction_to_remove</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">algo</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L341-L406"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove fraction of specie from a structure.</p>
 <p>Requires an oxidation state decorated structure for Ewald sum to be
@@ -1909,27 +1909,27 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST">
-<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_BEST_FIRST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">2</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_BEST_FIRST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE">
-<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_COMPLETE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">1</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_COMPLETE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE">
-<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_ENUMERATE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">3</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_ENUMERATE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST">
-<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">ALGO_FAST</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">0</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.ALGO_FAST" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L372-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L372-L395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1956,7 +1956,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PartialRemoveSpecieTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Transform one structure to many.</p>
 </dd></dl>
 
@@ -1964,7 +1964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PerturbStructureTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PerturbStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L656-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PerturbStructureTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L656-L692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation perturbs a structure by a specified distance in random
 directions. Used for breaking symmetries.</p>
@@ -1982,7 +1982,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L678-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L678-L689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PerturbStructureTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1998,7 +1998,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PrimitiveCellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PrimitiveCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L593-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PrimitiveCellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L593-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This class finds the primitive cell of the input structure.
 It returns a structure that is not necessarily orthogonalized
@@ -2013,7 +2013,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L609-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L609-L619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.PrimitiveCellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get most primitive cell for structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2030,7 +2030,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L313-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RemoveSpeciesTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_to_remove</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L313-L338"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Remove all occurrences of some species from a structure.</p>
 <dl class="field-list simple">
@@ -2040,7 +2040,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L323-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L323-L335"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RemoveSpeciesTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2056,7 +2056,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RotationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L36-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">RotationTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_in_radians</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L36-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The RotationTransformation applies a rotation to a structure.</p>
 <dl class="field-list simple">
@@ -2071,7 +2071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L52-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L52-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2085,7 +2085,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.RotationTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.RotationTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -2093,7 +2093,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ScaleToRelaxedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unrelaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L817-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ScaleToRelaxedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unrelaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxed_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L817-L879"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Takes the unrelaxed and relaxed structure and applies its site and volume
 relaxation to a structurally similar structures (e.g. bulk: NaCl and PbTe
@@ -2118,7 +2118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L852-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L852-L876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.ScaleToRelaxedTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of structure with lattice parameters
 and sites scaled to the same degree as the relaxed_structure.</p>
 <dl class="field-list simple">
@@ -2133,7 +2133,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L264-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstitutionTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L264-L310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>This transformation substitutes species for one another.</p>
 <dl class="field-list simple">
@@ -2148,7 +2148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L286-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L286-L301"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2162,7 +2162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SubstitutionTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>Inverse Transformation.</p>
 </dd></dl>
 
@@ -2170,7 +2170,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L164-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">((1,</span> <span class="pre">0,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">1,</span> <span class="pre">0),</span> <span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">1))</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L164-L261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>The SupercellTransformation replicates a unit cell to a supercell.</p>
 <dl class="field-list simple">
@@ -2184,7 +2184,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L244-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L244-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2198,7 +2198,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_boundary_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_boundary_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L195-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_boundary_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_boundary_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">6</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allow_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">-1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L195-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_boundary_distance" title="Link to this definition"></a></dt>
 <dd><p>Get a SupercellTransformation according to the desired minimum distance between periodic
 boundaries of the resulting supercell.</p>
 <dl class="field-list simple">
@@ -2223,7 +2223,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_scaling_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/standard_transformations.py#L178-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_scaling_factors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scale_a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scale_c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/standard_transformations.py#L178-L193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.from_scaling_factors" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a SupercellTransformation from a simple
 series of three numbers for scaling each lattice vector. Equivalent to
 calling the normal with [[scale_a, 0, 0], [0, scale_b, 0],
@@ -2244,7 +2244,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.standard_transformations.SupercellTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/standard_transformations.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.standard_transformations.SupercellTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>NotImplementedError.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -2261,12 +2261,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Abstract base class for structure transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/transformation_abc.py#L21-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbstractTransformation</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/transformation_abc.py#L21-L73"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Abstract transformation class.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../transformations/transformation_abc.py#L24-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/transformation_abc.py#L24-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation to a structure. Depending on whether a
 transformation is one-to-many, there may be an option to return a
 ranked list of structures.</p>
@@ -2296,7 +2296,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.inverse">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.inverse" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">inverse</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.inverse" title="Link to this definition"></a></dt>
 <dd><p>The inverse transformation if available.
 Otherwise, should return None. Defaults to None, so only need to
 override if applicable.</p>
@@ -2304,7 +2304,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">is_one_to_many</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.is_one_to_many" title="Link to this definition"></a></dt>
 <dd><p>Determine if a Transformation is a one-to-many transformation. In that case, the
 apply_transformation method should have a keyword arg “return_ranked_list” which
 allows for the transformed structures to be returned as a ranked list.
@@ -2313,7 +2313,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">use_multiprocessing</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">bool</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/transformations/transformation_abc.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.transformation_abc.AbstractTransformation.use_multiprocessing" title="Link to this definition"></a></dt>
 <dd><p>Indicates whether the transformation can be applied by a
 subprocessing pool. This should be overridden to return True for
 transformations that the transmuter can parallelize.</p>
diff --git a/docs/pymatgen.util.html b/docs/pymatgen.util.html
index 8aeb08e01eb..f6225ae6fb4 100644
--- a/docs/pymatgen.util.html
+++ b/docs/pymatgen.util.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.util package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.util package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -257,12 +257,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 numpy for performance.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L348-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L348-L469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>A generalized simplex object. See <a class="reference external" href="http://wikipedia.org/wiki/Simplex">http://wikipedia.org/wiki/Simplex</a>.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.space_dim">
-<span class="sig-name descname"><span class="pre">space_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.space_dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">space_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.space_dim" title="Link to this definition"></a></dt>
 <dd><p>Dimension of the space. Usually, this is 1 more than the simplex_dim.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -273,7 +273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.simplex_dim">
-<span class="sig-name descname"><span class="pre">simplex_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.simplex_dim" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">simplex_dim</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.simplex_dim" title="Link to this definition"></a></dt>
 <dd><p>Dimension of the simplex coordinate space.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -291,7 +291,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.bary_coords">
-<span class="sig-name descname"><span class="pre">bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L376-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.bary_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L376-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.bary_coords" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>point</strong> (<em>ArrayLike</em>) – Point coordinates.</p>
@@ -304,13 +304,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.coords">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.coords" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">coords</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ndarray</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.coords" title="Link to this definition"></a></dt>
 <dd><p>A copy of the vertex coordinates in the simplex.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.in_simplex">
-<span class="sig-name descname"><span class="pre">in_simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L402-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.in_simplex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_simplex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L402-L417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.in_simplex" title="Link to this definition"></a></dt>
 <dd><p>Check if a point is in the simplex using the standard barycentric
 coordinate system algorithm.</p>
 <p>Taking an arbitrary vertex as an origin, we compute the basis for the
@@ -331,7 +331,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.line_intersection">
-<span class="sig-name descname"><span class="pre">line_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L419-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.line_intersection" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">line_intersection</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">point1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">point2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L419-L451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.line_intersection" title="Link to this definition"></a></dt>
 <dd><p>Compute the intersection points of a line with a simplex.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -349,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.point_from_bary_coords">
-<span class="sig-name descname"><span class="pre">point_from_bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bary_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L389-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.point_from_bary_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">point_from_bary_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bary_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L389-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.point_from_bary_coords" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>bary_coords</strong> (<em>ArrayLike</em>) – Barycentric coordinates (d+1, d).</p>
@@ -365,7 +365,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.util.coord.Simplex.volume">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.volume" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">volume</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">float</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.Simplex.volume" title="Link to this definition"></a></dt>
 <dd><p>Volume of the simplex.</p>
 </dd></dl>
 
@@ -373,7 +373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.all_distances">
-<span class="sig-name descname"><span class="pre">all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.all_distances" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">all_distances</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L150-L164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.all_distances" title="Link to this definition"></a></dt>
 <dd><p>Get the distances between two lists of coordinates.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -391,7 +391,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.barycentric_coords">
-<span class="sig-name descname"><span class="pre">barycentric_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">simplex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L306-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.barycentric_coords" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">barycentric_coords</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">simplex</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L306-L323"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.barycentric_coords" title="Link to this definition"></a></dt>
 <dd><p>Convert a list of coordinates to barycentric coordinates, given a
 simplex with d+1 points. Only works for d &gt;= 2.</p>
 <dl class="field-list simple">
@@ -410,7 +410,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.coord_list_mapping">
-<span class="sig-name descname"><span class="pre">coord_list_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L82-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L82-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping" title="Link to this definition"></a></dt>
 <dd><p>Get the index mapping from a subset to a superset.
 Subset and superset cannot contain duplicate rows.</p>
 <dl class="field-list simple">
@@ -429,7 +429,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.coord_list_mapping_pbc">
-<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L105-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L105-L120"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
 <dd><p>Get the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows.</p>
 <dl class="field-list simple">
@@ -450,7 +450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.find_in_coord_list">
-<span class="sig-name descname"><span class="pre">find_in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L30-L45"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L30-L45"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list" title="Link to this definition"></a></dt>
 <dd><p>Find the indices of matches of a particular coord in a coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -469,7 +469,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.find_in_coord_list_pbc">
-<span class="sig-name descname"><span class="pre">find_in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L211-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">find_in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">np.ndarray</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L211-L233"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.find_in_coord_list_pbc" title="Link to this definition"></a></dt>
 <dd><p>Get the indices of all points in a fractional coord list that are
 equal to a fractional coord (with a tolerance), taking into account
 periodic boundary conditions.</p>
@@ -491,7 +491,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.get_angle">
-<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'degrees'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'radians'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'degrees'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L326-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">v1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">v2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">units</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'degrees'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'radians'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'degrees'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L326-L345"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_angle" title="Link to this definition"></a></dt>
 <dd><p>Calculate the angle between two vectors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -509,7 +509,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.get_linear_interpolated_value">
-<span class="sig-name descname"><span class="pre">get_linear_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L123-L147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_linear_interpolated_value" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_linear_interpolated_value</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y_values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L123-L147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.get_linear_interpolated_value" title="Link to this definition"></a></dt>
 <dd><p>Get an interpolated value by linear interpolation between two values.
 This method is written to avoid dependency on scipy, which causes issues on
 threading servers.</p>
@@ -529,7 +529,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.in_coord_list">
-<span class="sig-name descname"><span class="pre">in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L48-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_coord_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L48-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list" title="Link to this definition"></a></dt>
 <dd><p>Test if a particular coord is within a coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -551,7 +551,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.in_coord_list_pbc">
-<span class="sig-name descname"><span class="pre">in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L236-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">in_coord_list_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fcoord_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoord</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L236-L249"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.in_coord_list_pbc" title="Link to this definition"></a></dt>
 <dd><p>Test if a particular fractional coord is within a fractional coord_list.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -574,7 +574,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.is_coord_subset">
-<span class="sig-name descname"><span class="pre">is_coord_subset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L63-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L63-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset" title="Link to this definition"></a></dt>
 <dd><p>Test if all coords in subset are contained in superset.
 Doesn’t use periodic boundary conditions.</p>
 <dl class="field-list simple">
@@ -596,7 +596,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.is_coord_subset_pbc">
-<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L252-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L252-L272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.is_coord_subset_pbc" title="Link to this definition"></a></dt>
 <dd><p>Test if all fractional coords in subset are contained in superset.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -622,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.lattice_points_in_supercell">
-<span class="sig-name descname"><span class="pre">lattice_points_in_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L275-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.lattice_points_in_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">lattice_points_in_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L275-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.lattice_points_in_supercell" title="Link to this definition"></a></dt>
 <dd><p>Get the list of points on the original lattice contained in the
 supercell in fractional coordinates (with the supercell basis).
 e.g. [[2,0,0],[0,1,0],[0,0,1]] returns [[0,0,0],[0.5,0,0]].</p>
@@ -638,7 +638,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.pbc_diff">
-<span class="sig-name descname"><span class="pre">pbc_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L167-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_diff" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_diff</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PbcLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L167-L186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_diff" title="Link to this definition"></a></dt>
 <dd><p>Get the ‘fractional distance’ between two coordinates taking into
 account periodic boundary conditions.</p>
 <dl class="field-list simple">
@@ -663,7 +663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord.pbc_shortest_vectors">
-<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/coord.py#L189-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_shortest_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/coord.py#L189-L208"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord.pbc_shortest_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.</p>
 <dl class="field-list simple">
@@ -700,7 +700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 boundary conditions or otherwise.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.coord_list_mapping_pbc">
-<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">coord_list_mapping_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.coord_list_mapping_pbc" title="Link to this definition"></a></dt>
 <dd><p>Gives the index mapping from a subset to a superset.
 Superset cannot contain duplicate matching rows</p>
 <dl class="field-list simple">
@@ -720,7 +720,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.is_coord_subset_pbc">
-<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.is_coord_subset_pbc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_coord_subset_pbc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">subset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">superset</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(True,</span> <span class="pre">True,</span> <span class="pre">True)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.is_coord_subset_pbc" title="Link to this definition"></a></dt>
 <dd><p>Tests if all fractional coords in subset are contained in superset.
 Allows specification of a mask determining pairs that are not
 allowed to match to each other</p>
@@ -741,7 +741,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.coord_cython.pbc_shortest_vectors">
-<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_frac_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.pbc_shortest_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pbc_shortest_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fcoords2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mask</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_d2</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_frac_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/coord_cython.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.coord_cython.pbc_shortest_vectors" title="Link to this definition"></a></dt>
 <dd><p>Get the shortest vectors between two lists of coordinates taking into
 account periodic boundary conditions and the lattice.</p>
 <dl class="field-list simple">
@@ -787,59 +787,59 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 License:    BSD-2</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.BibTeX">
-<span class="sig-name descname"><span class="pre">BibTeX</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.BibTeX" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">BibTeX</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.BibTeX" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Doi">
-<span class="sig-name descname"><span class="pre">Doi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Doi" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Doi</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Doi" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InactiveDueCreditCollector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L22-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InactiveDueCreditCollector</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L22-L40"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Just a stub at the Collector which would not do anything.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.activate">
-<span class="sig-name descname"><span class="pre">activate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.activate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">activate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.activate" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.active">
-<span class="sig-name descname"><span class="pre">active</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/due.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.active" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">active</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">False</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/due.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.active" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.add">
-<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.add" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.add" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.cite">
-<span class="sig-name descname"><span class="pre">cite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.cite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.cite" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.dcite">
-<span class="sig-name descname"><span class="pre">dcite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L28-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dcite" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dcite</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L28-L34"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dcite" title="Link to this definition"></a></dt>
 <dd><p>If I could cite I would.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.dump">
-<span class="sig-name descname"><span class="pre">dump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dump" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">dump</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.dump" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.due.InactiveDueCreditCollector.load">
-<span class="sig-name descname"><span class="pre">load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.load" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">load</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L25-L26"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.InactiveDueCreditCollector.load" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
@@ -847,13 +847,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Text">
-<span class="sig-name descname"><span class="pre">Text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Text" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Text" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.due.Url">
-<span class="sig-name descname"><span class="pre">Url</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">Url</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/due.py#L43-L44"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.due.Url" title="Link to this definition"></a></dt>
 <dd><p>Perform no good and no bad.</p>
 </dd></dl>
 
@@ -898,7 +898,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 For now, only Weisfeiler-Lehman hashing is implemented.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash">
-<span class="sig-name descname"><span class="pre">weisfeiler_lehman_graph_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">nx.Graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/graph_hashing.py#L76-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weisfeiler_lehman_graph_hash</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">nx.Graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/graph_hashing.py#L76-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_graph_hash" title="Link to this definition"></a></dt>
 <dd><p>Return Weisfeiler Lehman (WL) graph hash.</p>
 <p>The function iteratively aggregates and hashes neighborhoods of each node.
 After each node’s neighbors are hashed to obtain updated node labels,
@@ -960,7 +960,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes">
-<span class="sig-name descname"><span class="pre">weisfeiler_lehman_subgraph_hashes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/graph_hashing.py#L151-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">weisfeiler_lehman_subgraph_hashes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">node_attr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iterations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">digest_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">16</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/graph_hashing.py#L151-L250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.graph_hashing.weisfeiler_lehman_subgraph_hashes" title="Link to this definition"></a></dt>
 <dd><p>Return a dictionary of subgraph hashes by node.</p>
 <p>The dictionary is keyed by node to a list of hashes in increasingly
 sized induced subgraphs containing the nodes within 2*k edges
@@ -1050,7 +1050,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility classes for io operations.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.io_utils.clean_lines">
-<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/io_utils.py#L19-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">clean_lines</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_list</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_empty_lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/io_utils.py#L19-L37"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.clean_lines" title="Link to this definition"></a></dt>
 <dd><p>Strips whitespace, carriage returns and empty lines from a list of strings.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1068,7 +1068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.io_utils.micro_pyawk">
-<span class="sig-name descname"><span class="pre">micro_pyawk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postdebug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/io_utils.py#L40-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.micro_pyawk" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">micro_pyawk</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">results</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">debug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">postdebug</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/io_utils.py#L40-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.io_utils.micro_pyawk" title="Link to this definition"></a></dt>
 <dd><p>Small awk-mimicking search routine.</p>
 <p>‘file’ is file to search through.
 ‘search’ is the “search program”, a list of lists/tuples with 3 elements;
@@ -1101,7 +1101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utilities for basic math operations.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.num.make_symmetric_matrix_from_upper_tri">
-<span class="sig-name descname"><span class="pre">make_symmetric_matrix_from_upper_tri</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/num.py#L25-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.make_symmetric_matrix_from_upper_tri" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_symmetric_matrix_from_upper_tri</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/num.py#L25-L38"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.make_symmetric_matrix_from_upper_tri" title="Link to this definition"></a></dt>
 <dd><p>Given a symmetric matrix in upper triangular matrix form as flat array indexes as:
 [A_xx,A_yy,A_zz,A_xy,A_xz,A_yz]
 This will generate the full matrix:
@@ -1110,7 +1110,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.num.round_to_sigfigs">
-<span class="sig-name descname"><span class="pre">round_to_sigfigs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sig_figs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/num.py#L8-L22"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.round_to_sigfigs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">round_to_sigfigs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">num</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sig_figs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/num.py#L8-L22"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.num.round_to_sigfigs" title="Link to this definition"></a></dt>
 <dd><p>Rounds a number rounded to a specific number of significant
 figures instead of to a specific precision.</p>
 </dd></dl>
@@ -1124,13 +1124,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 if installed.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.numba.jit">
-<span class="sig-name descname"><span class="pre">jit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/numba.py#L17-L19"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.jit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">jit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/numba.py#L17-L19"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.jit" title="Link to this definition"></a></dt>
 <dd><p>Replacement for numba.jit when numba is not installed that does nothing.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.numba.njit">
-<span class="sig-name descname"><span class="pre">njit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/numba.py#L13-L15"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.njit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">njit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/numba.py#L13-L15"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.numba.njit" title="Link to this definition"></a></dt>
 <dd><p>Replacement for numba.njit when numba is not installed that does nothing.</p>
 </dd></dl>
 
@@ -1140,7 +1140,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utilities for generating nicer plots.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.add_fig_kwargs">
-<span class="sig-name descname"><span class="pre">add_fig_kwargs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L638-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.add_fig_kwargs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_fig_kwargs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">func</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L638-L729"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.add_fig_kwargs" title="Link to this definition"></a></dt>
 <dd><p>Decorator that adds keyword arguments for functions returning matplotlib
 figures.</p>
 <p>The function should return either a matplotlib figure or None to signal
@@ -1150,7 +1150,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.format_formula">
-<span class="sig-name descname"><span class="pre">format_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L394-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.format_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">format_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L394-L418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.format_formula" title="Link to this definition"></a></dt>
 <dd><p>Convert str of chemical formula into
 latex format for labelling purposes.</p>
 <dl class="field-list simple">
@@ -1162,7 +1162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_ax3d_fig">
-<span class="sig-name descname"><span class="pre">get_ax3d_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L573-L591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax3d_fig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ax3d_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes3D</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L573-L591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax3d_fig" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions supporting an optional Axes3D
 argument. If ax is None, we build the <cite>matplotlib</cite> figure and create the
 Axes3D else we return the current active figure.</p>
@@ -1184,7 +1184,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_ax_fig">
-<span class="sig-name descname"><span class="pre">get_ax_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L552-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax_fig" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_ax_fig</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Figure</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L552-L570"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_ax_fig" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions supporting an optional Axes argument.
 If ax is None, we build the <cite>matplotlib</cite> figure and create the Axes else
 we return the current active figure.</p>
@@ -1206,7 +1206,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.get_axarray_fig_plt">
-<span class="sig-name descname"><span class="pre">get_axarray_fig_plt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharex</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squeeze</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subplot_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gridspec_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">fig_kw</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L594-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_axarray_fig_plt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_axarray_fig_plt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax_array</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharex</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharey</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">squeeze</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">subplot_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">gridspec_kw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">fig_kw</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L594-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.get_axarray_fig_plt" title="Link to this definition"></a></dt>
 <dd><p>Helper function used in plot functions that accept an optional array of Axes
 as argument. If ax_array is None, we build the <cite>matplotlib</cite> figure and
 create the array of Axes by calling plt.subplots else we return the
@@ -1225,7 +1225,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.periodic_table_heatmap">
-<span class="sig-name descname"><span class="pre">periodic_table_heatmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elemental_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_plot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'YlOrRd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blank_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'grey'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'white'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">readable_fontcolor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pymatviz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L198-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.periodic_table_heatmap" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">periodic_table_heatmap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elemental_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbar_label_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_plot</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'YlOrRd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmap_range</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">blank_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'grey'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edge_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'white'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbol_fontsize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_row</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">readable_fontcolor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pymatviz</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L198-L391"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.periodic_table_heatmap" title="Link to this definition"></a></dt>
 <dd><p>A static method that generates a heat map overlaid on a periodic table.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1273,7 +1273,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_plot">
-<span class="sig-name descname"><span class="pre">pretty_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L28-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L28-L77"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a publication quality plot, with nice defaults for font sizes etc.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1299,7 +1299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_plot_two_axis">
-<span class="sig-name descname"><span class="pre">pretty_plot_two_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plot_kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L80-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot_two_axis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_plot_two_axis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y1label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y2label</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">8</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dpi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">plot_kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L80-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_plot_two_axis" title="Link to this definition"></a></dt>
 <dd><p>Variant of pretty_plot that does a dual axis plot. Adapted from matplotlib
 examples. Makes it easier to create plots with different axes.</p>
 <dl class="field-list simple">
@@ -1332,7 +1332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.pretty_polyfit_plot">
-<span class="sig-name descname"><span class="pre">pretty_polyfit_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L165-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_polyfit_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pretty_polyfit_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">x</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">y</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">deg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylabel</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L165-L187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.pretty_polyfit_plot" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to plot data with trend lines based on polynomial fit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1353,7 +1353,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.plotting.van_arkel_triangle">
-<span class="sig-name descname"><span class="pre">van_arkel_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_materials</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/plotting.py#L421-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.van_arkel_triangle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">van_arkel_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">list_of_materials</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">annotate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L421-L549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.plotting.van_arkel_triangle" title="Link to this definition"></a></dt>
 <dd><p>A static method that generates a binary van Arkel-Ketelaar triangle to
 quantify the ionic, metallic and covalent character of a compound
 by plotting the electronegativity difference (y) vs average (x).
@@ -1396,26 +1396,26 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes and methods related to the Structure Notation Language (SNL).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">email</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L110-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">email</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L110-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>An Author contains two fields: name and email. It is meant to represent
 the author of a Structure or the author of a code that was applied to a Structure.</p>
 <p>Create new instance of Author(name, email)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L122-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L122-L124"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.email">
-<span class="sig-name descname"><span class="pre">email</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.email" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">email</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.email" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L126-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1428,13 +1428,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.name">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.name" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.Author.parse_author">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">author</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L137-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.parse_author" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_author</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">author</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L137-L159"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.Author.parse_author" title="Link to this definition"></a></dt>
 <dd><p>Parse an Author object from either a String, dict, or tuple.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1451,7 +1451,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HistoryNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L56-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">HistoryNode</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">url</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">description</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L56-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>A HistoryNode represents a step in the chain of events that lead to a
 Structure. HistoryNodes leave ‘breadcrumbs’ so that you can trace back how
@@ -1463,7 +1463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>A HistoryNode contains three fields:</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.name">
-<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.name" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.name" title="Link to this definition"></a></dt>
 <dd><p>The name of a code or resource that this Structure encountered in its history.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1474,7 +1474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.url">
-<span class="sig-name descname"><span class="pre">url</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.url" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">url</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.url" title="Link to this definition"></a></dt>
 <dd><p>The URL of that code/resource.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1485,7 +1485,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.description">
-<span class="sig-name descname"><span class="pre">description</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.description" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.description" title="Link to this definition"></a></dt>
 <dd><p>A free-form description of how the code/resource is related to the Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Type<span class="colon">:</span></dt>
@@ -1497,19 +1497,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Create new instance of HistoryNode(name, url, description)</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L77-L79"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id0">
-<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">description</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id0" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 2</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L81-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1522,13 +1522,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id7">
-<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">name</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id7" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 0</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.HistoryNode.parse_history_node">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_history_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">h_node</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.parse_history_node" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_history_node</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">h_node</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L92-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.HistoryNode.parse_history_node" title="Link to this definition"></a></dt>
 <dd><p>Parse a History Node object from either a dict or a tuple.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1542,7 +1542,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py attribute">
 <dt class="sig sig-object py" id="id8">
-<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">url</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/provenance.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#id8" title="Link to this definition"></a></dt>
 <dd><p>Alias for field number 1</p>
 </dd></dl>
 
@@ -1550,7 +1550,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureNL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_or_mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L162-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureNL</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct_or_mol</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">history</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L162-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>The Structure Notation Language (SNL, pronounced ‘snail’) is a container for a pymatgen
 Structure/Molecule object with some additional fields for enhanced provenance.</p>
@@ -1593,13 +1593,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L261-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L261-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L277-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L277-L302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -1612,7 +1612,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.StructureNL.from_structures">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">histories</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L304-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_structures" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">authors</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">projects</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">references</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remarks</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">histories</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">created_at</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L304-L356"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.StructureNL.from_structures" title="Link to this definition"></a></dt>
 <dd><p>A convenience method for getting a list of StructureNL objects by
 specifying structures and metadata separately. Some of the metadata
 is applied to all of the structures for ease of use.</p>
@@ -1645,7 +1645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.provenance.is_valid_bibtex">
-<span class="sig-name descname"><span class="pre">is_valid_bibtex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reference</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/provenance.py#L38-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.is_valid_bibtex" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid_bibtex</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reference</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/provenance.py#L38-L53"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.provenance.is_valid_bibtex" title="Link to this definition"></a></dt>
 <dd><p>Use pybtex to validate that a reference is in proper BibTeX format.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1663,17 +1663,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module provides utility classes for string operations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stringify</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L30-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Stringify</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L30-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Mix-in class for string formatting, e.g. superscripting numbers and symbols or superscripting.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.STRING_MODE">
-<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUBSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/string.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.STRING_MODE" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">STRING_MODE</span></span><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">'SUBSCRIPT'</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/string.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.STRING_MODE" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_html_string">
-<span class="sig-name descname"><span class="pre">to_html_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L59-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_html_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_html_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L59-L67"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_html_string" title="Link to this definition"></a></dt>
 <dd><p>Generate a HTML formatted string. This uses the output from to_latex_string to generate a HTML output.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1684,7 +1684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_latex_string">
-<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L41-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_latex_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_latex_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L41-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_latex_string" title="Link to this definition"></a></dt>
 <dd><p>Generate a LaTeX formatted string. The mode is set by the class variable STRING_MODE, which defaults to
 “SUBSCRIPT”. e.g. Fe2O3 is transformed to Fe$_{2}$O$_{3}$. Setting STRING_MODE to “SUPERSCRIPT” creates
 superscript, e.g. Fe2+ becomes Fe^{2+}. The initial string is obtained from the class’s __str__ method.</p>
@@ -1700,14 +1700,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_pretty_string">
-<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L35-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_pretty_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_pretty_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L35-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_pretty_string" title="Link to this definition"></a></dt>
 <dd><p>A pretty string representation. By default, the __str__ output is used, but this method can be
 overridden if a different representation from default is desired.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.string.Stringify.to_unicode_string">
-<span class="sig-name descname"><span class="pre">to_unicode_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L69-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_unicode_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_unicode_string</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L69-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.Stringify.to_unicode_string" title="Link to this definition"></a></dt>
 <dd><p>Unicode string with proper sub and superscripts. Note that this works only
 with systems where the sub and superscripts are pure integers.</p>
 </dd></dl>
@@ -1716,7 +1716,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.charge_string">
-<span class="sig-name descname"><span class="pre">charge_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">brackets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_one</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L126-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.charge_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">charge_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">brackets</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">explicit_one</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L126-L145"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.charge_string" title="Link to this definition"></a></dt>
 <dd><p>Get a string representing the charge of an Ion. By default, the
 charge is placed in brackets with the sign preceding the magnitude, e.g.
 ‘[+2]’. For uncharged species, the string returned is ‘(aq)’.</p>
@@ -1734,7 +1734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.disordered_formula">
-<span class="sig-name descname"><span class="pre">disordered_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'plain'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L323-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.disordered_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">disordered_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">disordered_struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symbols</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'plain'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L323-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.disordered_formula" title="Link to this definition"></a></dt>
 <dd><p>Get a formula of a form like AxB1-x (x=0.5)
 for disordered structures. Will only return a
 formula for disordered structures with one
@@ -1762,7 +1762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.formula_double_format">
-<span class="sig-name descname"><span class="pre">formula_double_format</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">afloat</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L107-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.formula_double_format" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">formula_double_format</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">afloat</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ignore_ones</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L107-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.formula_double_format" title="Link to this definition"></a></dt>
 <dd><p>This function is used to make pretty formulas by formatting the amounts.
 Instead of Li1.0 Fe1.0 P1.0 O4.0, you get LiFePO4.</p>
 <dl class="field-list simple">
@@ -1781,7 +1781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.htmlify">
-<span class="sig-name descname"><span class="pre">htmlify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L165-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.htmlify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">htmlify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L165-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.htmlify" title="Link to this definition"></a></dt>
 <dd><p>Generate a HTML formatted formula, e.g. Fe2O3 is transformed to
 Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;/sub&gt;3&lt;/sub&gt;.</p>
 <p>Note that Composition now has a to_html_string() method that may
@@ -1795,7 +1795,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.latexify">
-<span class="sig-name descname"><span class="pre">latexify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">latexify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bold</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L148-L162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify" title="Link to this definition"></a></dt>
 <dd><p>Generate a LaTeX formatted formula. e.g. Fe2O3 is transformed to
 Fe$_{2}$O$_{3}$.</p>
 <p>Note that Composition now has a to_latex_string() method that may
@@ -1815,7 +1815,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.latexify_spacegroup">
-<span class="sig-name descname"><span class="pre">latexify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L197-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify_spacegroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">latexify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L197-L211"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.latexify_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a latex formatted spacegroup. e.g. P2_1/c is converted to
 P2$_{1}$/c and P-1 is converted to P$\overline{1}$.</p>
 <p>Note that SymmetryGroup now has a to_latex_string() method that may
@@ -1832,7 +1832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.str_delimited">
-<span class="sig-name descname"><span class="pre">str_delimited</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delimiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'\t'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L85-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.str_delimited" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">str_delimited</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">results</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delimiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'\t'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L85-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.str_delimited" title="Link to this definition"></a></dt>
 <dd><p>Given a tuple of tuples, generate a delimited string form.
 &gt;&gt;&gt; results = [[“a”, “b”, “c”], [“d”, “e”, “f”], [1, 2, 3]]
 &gt;&gt;&gt; print(str_delimited(results, delimiter=”,”))
@@ -1855,13 +1855,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.stream_has_colors">
-<span class="sig-name descname"><span class="pre">stream_has_colors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L267-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.stream_has_colors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">stream_has_colors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">stream</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L267-L281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.stream_has_colors" title="Link to this definition"></a></dt>
 <dd><p>True if stream supports colors. Python cookbook, #475186.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.transformation_to_string">
-<span class="sig-name descname"><span class="pre">transformation_to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">','</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L284-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.transformation_to_string" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">transformation_to_string</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">matrix</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translation_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">components</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('x',</span> <span class="pre">'y',</span> <span class="pre">'z')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">delim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">','</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L284-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.transformation_to_string" title="Link to this definition"></a></dt>
 <dd><p>Convenience method. Given matrix returns string, e.g. x+2y+1/4.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1882,7 +1882,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify">
-<span class="sig-name descname"><span class="pre">unicodeify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L178-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L178-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify" title="Link to this definition"></a></dt>
 <dd><p>Generate a formula with unicode subscripts, e.g. Fe2O3 is transformed
 to Fe₂O₃. Does not support formulae with decimal points.</p>
 <p>Note that Composition now has a to_unicode_string() method that may
@@ -1896,7 +1896,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify_spacegroup">
-<span class="sig-name descname"><span class="pre">unicodeify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L214-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_spacegroup" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spacegroup_symbol</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L214-L242"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a unicode formatted spacegroup. e.g. P2$_{1}$/c is converted to
 P2₁/c and P$\overline{1}$ is converted to P̅1.</p>
 <p>Note that SymmetryGroup now has a to_unicode_string() method that
@@ -1913,7 +1913,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.string.unicodeify_species">
-<span class="sig-name descname"><span class="pre">unicodeify_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/string.py#L245-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unicodeify_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">specie_string</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/string.py#L245-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.string.unicodeify_species" title="Link to this definition"></a></dt>
 <dd><p>Generate a unicode formatted species string, with appropriate
 superscripts for oxidation states.</p>
 <p>Note that Species now has a to_unicode_string() method that
diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html
index 849cc2d1621..f6b399bf6b4 100644
--- a/docs/pymatgen.util.testing.html
+++ b/docs/pymatgen.util.testing.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.util.testing package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.util.testing package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -94,13 +94,13 @@
              
   <section id="module-pymatgen.util.testing">
 <span id="pymatgen-util-testing-package"></span><h1>pymatgen.util.testing package<a class="headerlink" href="#module-pymatgen.util.testing" title="Link to this heading"></a></h1>
-<p>Common test support for pymatgen test scripts.</p>
-<p>This single module should provide all the common functionality for pymatgen
-tests in a single location, so that test scripts can just import it and work
-right away.</p>
+<p>This module implements testing utilities for materials science codes.</p>
+<p>While the primary use is within pymatgen, the functionality is meant to be useful for external materials science
+codes as well. For instance, obtaining example crystal structures to perform tests, specialized assert methods for
+materials science, etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PymatgenTest</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">methodName</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'runTest'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/__init__.py#L38-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PymatgenTest</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">methodName</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'runTest'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L38-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">TestCase</span></code></p>
 <p>Extends unittest.TestCase with several assert methods for array and str comparison.</p>
 <p>Create an instance of the class that will use the named test
@@ -108,12 +108,12 @@
 not have a method with the specified name.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES">
-<span class="sig-name descname"><span class="pre">TEST_STRUCTURES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/BaNiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/CsCl.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Graphite.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/He_BCC.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/K2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/La2CoO4F.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li10GeP2S12.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/LiFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/NaFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Pb2TiZrO6.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Sn.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SrTiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TlBiSe2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/VO2.json'):</span> <span class="pre">None}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/util/testing.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TEST_STRUCTURES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/BaNiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/CsCl.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Graphite.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/He_BCC.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/K2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/La2CoO4F.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li10GeP2S12.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/LiFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/NaFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Pb2TiZrO6.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Sn.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SrTiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TlBiSe2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/VO2.json'):</span> <span class="pre">None}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/testing.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.assert_msonable">
-<span class="sig-name descname"><span class="pre">assert_msonable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MSONable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_is_subclass</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/__init__.py#L136-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.assert_msonable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assert_msonable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">MSONable</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_is_subclass</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L136-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.assert_msonable" title="Link to this definition"></a></dt>
 <dd><p>Test if obj is MSONable and verify the contract is fulfilled.</p>
 <p>By default, the method tests whether obj is an instance of MSONable.
 This check can be deactivated by setting test_is_subclass=False.</p>
@@ -121,13 +121,13 @@
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.assert_str_content_equal">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assert_str_content_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">actual</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expected</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/__init__.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.assert_str_content_equal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">assert_str_content_equal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">actual</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expected</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L65-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.assert_str_content_equal" title="Link to this definition"></a></dt>
 <dd><p>Test if two strings are equal, ignoring things like trailing spaces, etc.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.get_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/__init__.py#L50-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.get_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L50-L63"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.get_structure" title="Link to this definition"></a></dt>
 <dd><p>Lazily load a structure from pymatgen/util/testing/structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -141,7 +141,7 @@
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.serialize_with_pickle">
-<span class="sig-name descname"><span class="pre">serialize_with_pickle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">protocols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_eq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/__init__.py#L71-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.serialize_with_pickle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">serialize_with_pickle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">objects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">protocols</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_eq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L71-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.serialize_with_pickle" title="Link to this definition"></a></dt>
 <dd><p>Test whether the object(s) can be serialized and deserialized with
 pickle. This method tries to serialize the objects with pickle and the
 protocols specified in input. Then it deserializes the pickle format
@@ -174,7 +174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Helper functions for testing AIMS IO.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.testing.aims.check_band">
-<span class="sig-name descname"><span class="pre">check_band</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">test_line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/aims.py#L17-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.check_band" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">check_band</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">test_line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_line</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/aims.py#L17-L30"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.check_band" title="Link to this definition"></a></dt>
 <dd><p>Check if band lines are the same.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -190,7 +190,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.testing.aims.comp_system">
-<span class="sig-name descname"><span class="pre">comp_system</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">work_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">generator_cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/aims.py#L78-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.comp_system" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">comp_system</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">work_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">generator_cls</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">type</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/aims.py#L78-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.comp_system" title="Link to this definition"></a></dt>
 <dd><p>Compare files generated by tests with ones in reference directories.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -213,7 +213,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.testing.aims.compare_files">
-<span class="sig-name descname"><span class="pre">compare_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">test_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">work_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/aims.py#L33-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.compare_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">test_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">work_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ref_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/aims.py#L33-L75"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.compare_files" title="Link to this definition"></a></dt>
 <dd><p>Compare files generated by tests with ones in reference directories.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -231,7 +231,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.util.testing.aims.compare_single_files">
-<span class="sig-name descname"><span class="pre">compare_single_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../util/testing/aims.py#L116-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.compare_single_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_single_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ref_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">test_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/aims.py#L116-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.aims.compare_single_files" title="Link to this definition"></a></dt>
 <dd><p>Compare single files generated by tests with ones in reference directories.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html
index be37129c8e4..20ca5c9258a 100644
--- a/docs/pymatgen.vis.html
+++ b/docs/pymatgen.vis.html
@@ -4,7 +4,7 @@
   <meta charset="utf-8" /><meta name="generator" content="Docutils 0.18.1: http://docutils.sourceforge.net/" />
 
   <meta name="viewport" content="width=device-width, initial-scale=1.0" />
-  <title>pymatgen.vis package &mdash; pymatgen 2024.6.4 documentation</title>
+  <title>pymatgen.vis package &mdash; pymatgen 2024.6.10 documentation</title>
       <link rel="stylesheet" href="assets/pygments.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/theme.css" type="text/css" />
       <link rel="stylesheet" href="assets/css/custom.css" type="text/css" />
@@ -15,7 +15,7 @@
   
         <script src="assets/jquery.js?v=5d32c60e"></script>
         <script src="assets/_sphinx_javascript_frameworks_compat.js?v=2cd50e6c"></script>
-        <script src="assets/documentation_options.js?v=eaad03eb"></script>
+        <script src="assets/documentation_options.js?v=608d49bb"></script>
         <script src="assets/doctools.js?v=9a2dae69"></script>
         <script src="assets/sphinx_highlight.js?v=dc90522c"></script>
     <script src="assets/js/theme.js"></script>
@@ -35,7 +35,7 @@
             
           </a>
               <div class="version">
-                2024.6.4
+                2024.6.10
               </div>
 <div role="search">
   <form id="rtd-search-form" class="wy-form" action="search.html" method="get">
@@ -154,11 +154,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines generic plotters.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L12-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L12-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Plot Spectrum objects and subclasses. Note that the interface
-is extremely flexible given that there are many different ways in which
-people want to view spectra. The typical usage is:</p>
+<p>Plot Spectrum objects and subclasses.</p>
+<p>Note that the interface is extremely flexible given that there are many
+different ways in which people want to view spectra. The typical usage is:</p>
 <blockquote>
 <div><p># Initializes plotter with some optional args. Defaults are usually
 # fine,
@@ -189,7 +189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectra">
-<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L71-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L72-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of Spectrum, with an optional sorting function for the
 keys.</p>
 <dl class="field-list simple">
@@ -204,7 +204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectrum">
-<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L54-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L55-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Adds a Spectrum for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -221,7 +221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L84-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L85-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -236,18 +236,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L127-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L128-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p>
+<dd class="field-odd"><ul class="simple">
+<li><p><strong>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p></li>
+<li><p><strong>kwargs</strong> – passed to get_plot.</p></li>
+</ul>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/plotters.py#L136-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L138-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 </dd></dl>
 
@@ -259,7 +262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Visualization for structures using chemview.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_chemview.quick_view">
-<span class="sig-name descname"><span class="pre">quick_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_box</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stick_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_chemview.py#L20-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_chemview.quick_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">quick_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">conventional</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transform</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_box</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stick_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_chemview.py#L20-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_chemview.quick_view" title="Link to this definition"></a></dt>
 <dd><p>A function to visualize pymatgen Structure objects in jupyter notebook using chemview package.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -286,19 +289,21 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains classes to wrap Python VTK to make nice molecular plots.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1137-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1142-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="pymatgen.vis.structure_vtk.StructureInteractorStyle"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureInteractorStyle</span></code></a></p>
 <p>Interactor for MultiStructureVis.</p>
+<p>Initialize MultiStructuresInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1143-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
-<dd></dd></dl>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1149-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<dd><p>Key press event.</p>
+</dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L880-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L885-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureVis" title="pymatgen.vis.structure_vtk.StructureVis"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureVis</span></code></a></p>
 <p>Visualization for multiple structures.</p>
 <dl class="field-list simple">
@@ -328,24 +333,24 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS">
-<span class="sig-name descname"><span class="pre">DEFAULT_ANIMATED_MOVIE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/vis/structure_vtk.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">DEFAULT_ANIMATED_MOVIE_OPTIONS</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/vis/structure_vtk.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.DEFAULT_ANIMATED_MOVIE_OPTIONS" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags">
-<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L988-L1047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L993-L1052"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
 <dd><p>Apply tags.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_help">
-<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1063-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1068-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
 <dd><p>Display the help for various keyboard shortcuts.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_info">
-<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1110-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1115-L1135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>info</strong> (<em>str</em>) – Information.</p>
@@ -355,7 +360,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning">
-<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1084-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1089-L1109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>warning</strong> (<em>str</em>) – Warning.</p>
@@ -365,29 +370,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info">
-<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1132-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1137-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
 <dd><p>Erase all info.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning">
-<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1106-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1111-L1113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
 <dd><p>Remove warnings.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options">
-<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L1049-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1054-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>animated_movie_options</em>)</p>
+<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>animated_movie_options</em>) – animated movie options.</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L975-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L980-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Add a structure to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -403,7 +408,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures">
-<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L939-L973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L944-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
 <dd><p>Add list of structures to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -419,34 +424,39 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L771-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L771-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A custom interactor style for visualizing structures.</p>
+<p>Initialize StructureInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L797-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
-<dd></dd></dl>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L801-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<dd><p>Key press event.</p>
+</dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent">
-<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L781-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
-<dd></dd></dl>
+<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L782-L785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
+<dd><p>Left mouse button press event.</p>
+</dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent">
-<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L789-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
-<dd></dd></dl>
+<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L792-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
+<dd><p>Left mouse button release event.</p>
+</dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent">
-<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L785-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
-<dd></dd></dl>
+<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L787-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
+<dd><p>Mouse move event.</p>
+</dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L35-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L35-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Structure visualization using VTK.</p>
 <p>Constructs a Structure Visualization.</p>
@@ -492,7 +502,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_bonds">
-<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L663-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L663-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_bonds" title="Link to this definition"></a></dt>
 <dd><p>Adds bonds for a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -509,12 +519,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_edges">
-<span class="sig-name descname"><span class="pre">add_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L632-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_edges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">edges</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L632-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_edges" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>(</strong><strong>)</strong> (<em>linewidth</em>) – List of edges</p></li>
-<li><p><strong>(</strong><strong>)</strong></p></li>
+<li><p><strong>(</strong><strong>)</strong> – placeholder</p></li>
 <li><p><strong>(</strong><strong>)</strong> – Width of line</p></li>
 <li><p><strong>color</strong> (<em>nd.array/tuple</em>) – RGB color.</p></li>
 </ul>
@@ -524,7 +534,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_faces">
-<span class="sig-name descname"><span class="pre">add_faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">faces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L567-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_faces" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_faces</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">faces</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.35</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L567-L630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_faces" title="Link to this definition"></a></dt>
 <dd><p>Adding face of polygon.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -539,7 +549,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_line">
-<span class="sig-name descname"><span class="pre">add_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L407-L435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_line" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_line</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">start</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">0.5,</span> <span class="pre">0.5)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">width</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L407-L435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_line" title="Link to this definition"></a></dt>
 <dd><p>Adds a line.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -555,7 +565,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere">
-<span class="sig-name descname"><span class="pre">add_partial_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">360</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_partial_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">360</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L357-L384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_partial_sphere" title="Link to this definition"></a></dt>
 <dd><p>Adding a partial sphere (to display partial occupancies.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -573,19 +583,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_picker">
-<span class="sig-name descname"><span class="pre">add_picker</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L734-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_picker</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L734-L768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker" title="Link to this definition"></a></dt>
 <dd><p>Create a cell picker.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed">
-<span class="sig-name descname"><span class="pre">add_picker_fixed</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L704-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed" title="Link to this definition"></a></dt>
-<dd><p>Create a cell picker.Returns:</p>
+<span class="sig-name descname"><span class="pre">add_picker_fixed</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L704-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed" title="Link to this definition"></a></dt>
+<dd><p>Create a cell picker.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_polyhedron">
-<span class="sig-name descname"><span class="pre">add_polyhedron</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L437-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_polyhedron" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_polyhedron</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L437-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_polyhedron" title="Link to this definition"></a></dt>
 <dd><p>Adds a polyhedron.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -604,7 +614,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_site">
-<span class="sig-name descname"><span class="pre">add_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L316-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L316-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_site" title="Link to this definition"></a></dt>
 <dd><p>Add a site to the render window. The site is displayed as a sphere, the
 color of which is determined based on the element. Partially occupied
 sites are displayed as a single element color, though the site info
@@ -618,7 +628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_text">
-<span class="sig-name descname"><span class="pre">add_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L386-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_text" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_text</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coords</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">text</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L386-L405"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_text" title="Link to this definition"></a></dt>
 <dd><p>Add text at a coordinate.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -633,7 +643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_triangle">
-<span class="sig-name descname"><span class="pre">add_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L502-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_triangle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_triangle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opacity</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">draw_edges</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.0,</span> <span class="pre">0.0,</span> <span class="pre">0.0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges_linewidth</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L502-L565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_triangle" title="Link to this definition"></a></dt>
 <dd><p>Adds a triangular surface between three atoms.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -652,19 +662,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.display_help">
-<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.display_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L183-L199"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.display_help" title="Link to this definition"></a></dt>
 <dd><p>Display the help for various keyboard shortcuts.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure">
-<span class="sig-name descname"><span class="pre">orthogonalize_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L177-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">orthogonalize_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L177-L181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.orthogonalize_structure" title="Link to this definition"></a></dt>
 <dd><p>Orthogonalize the structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.redraw">
-<span class="sig-name descname"><span class="pre">redraw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L155-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.redraw" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">redraw</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L155-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.redraw" title="Link to this definition"></a></dt>
 <dd><p>Redraw the render window.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -676,7 +686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.rotate_view">
-<span class="sig-name descname"><span class="pre">rotate_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis_ind</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L114-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.rotate_view" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_view</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">axis_ind</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L114-L129"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.rotate_view" title="Link to this definition"></a></dt>
 <dd><p>Rotate the camera view.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -690,7 +700,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L201-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L201-L300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Add a structure to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -706,13 +716,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L308-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L308-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.show" title="Link to this definition"></a></dt>
 <dd><p>Display the visualizer.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.write_image">
-<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnification</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'png'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L131-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.write_image" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_image</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'image.png'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magnification</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image_format</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'png'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L131-L153"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.write_image" title="Link to this definition"></a></dt>
 <dd><p>Save render window to an image.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -727,7 +737,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.zoom">
-<span class="sig-name descname"><span class="pre">zoom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L302-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.zoom" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">zoom</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">factor</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L302-L306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.zoom" title="Link to this definition"></a></dt>
 <dd><p>Zoom the camera view by a factor.</p>
 </dd></dl>
 
@@ -735,7 +745,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.make_movie">
-<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.4/pymatgen/core/../vis/structure_vtk.py#L849-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L854-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
 <dd><p>Generate a movie from a sequence of structures using vtk and ffmpeg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>

From fbf8ec0a5a9c0fb649975d66dedb31b17bcc9dfc Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 24 Jun 2024 14:12:26 -0700
Subject: [PATCH 45/95] Fix tasks.py

---
 tasks.py | 12 +++++++-----
 1 file changed, 7 insertions(+), 5 deletions(-)

diff --git a/tasks.py b/tasks.py
index 3303ed7043e..98fc5bdc807 100644
--- a/tasks.py
+++ b/tasks.py
@@ -89,12 +89,14 @@ def publish(ctx: Context) -> None:
 
 @task
 def set_ver(ctx: Context, version: str):
-    with open("setup.py", encoding="utf-8") as file:
-        contents = file.read()
-        contents = re.sub(r"version=([^,]+),", f"version={version!r},", contents)
+    with open("pyproject.toml") as file:
+        lines = [re.sub(r"^version = \"([^,]+)\"", f'version = "{version}"', line.rstrip()) for line in file]
+
+    with open("pyproject.toml", "w") as file:
+        file.write("\n".join(lines) + "\n")
 
-    with open("setup.py", mode="w", encoding="utf-8") as file:
-        file.write(contents)
+    ctx.run("ruff check --fix custodian")
+    ctx.run("ruff format pyproject.toml")
 
 
 @task

From 402ede59a999e9bbfb679641400ae2e4cd9eca52 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 25 Jun 2024 22:19:16 -0700
Subject: [PATCH 46/95] Fix docstring for Composition.__ge__.

---
 pymatgen/core/composition.py | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/pymatgen/core/composition.py b/pymatgen/core/composition.py
index 533a8ab58a6..a387dafd12c 100644
--- a/pymatgen/core/composition.py
+++ b/pymatgen/core/composition.py
@@ -193,10 +193,10 @@ def __eq__(self, other: object) -> bool:
         return all(abs(amt - other[el]) <= type(self).amount_tolerance for el, amt in self.items())
 
     def __ge__(self, other: object) -> bool:
-        """Composition greater than or equal to. We consider compositions A >= B
-        if all elements in B are in A and the amount of each element in A is
-        greater than or equal to the amount of the element in B within
-        Composition.amount_tolerance.
+        """Composition greater than or equal to. We sort the elements in the compositions in order of
+        electronegativity. The amount of the most electropositive element that is not equal within a certain
+        tolerance factor is used to make a comparison. Note that an element not present in a Composition has an implied
+        amount of 0.
 
         Should ONLY be used for defining a sort order (the behavior is probably not what you'd expect).
         """

From 4127d82270728884a1c6c1a875b5182b55aa7ddd Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 25 Jun 2024 22:38:51 -0700
Subject: [PATCH 47/95] Fix deprecated simps function name in scipy.

---
 pymatgen/analysis/solar/slme.py | 12 ++++++++----
 1 file changed, 8 insertions(+), 4 deletions(-)

diff --git a/pymatgen/analysis/solar/slme.py b/pymatgen/analysis/solar/slme.py
index dcc7065c421..58a8afc8192 100644
--- a/pymatgen/analysis/solar/slme.py
+++ b/pymatgen/analysis/solar/slme.py
@@ -17,7 +17,11 @@
 import numpy as np
 from scipy import constants
 from scipy.constants import physical_constants, speed_of_light
-from scipy.integrate import simps
+
+try:
+    from scipy.integrate import simpson
+except ImportError:
+    from scipy.integrate import simps as simpson
 from scipy.interpolate import interp1d
 
 from pymatgen.io.vasp.outputs import Vasprun
@@ -187,7 +191,7 @@ def slme(
     solar_spectra_photon_flux = solar_spectra_irradiance * (solar_spectra_wavelength_meters / (h * c))
 
     # Calculation of total solar power incoming
-    power_in = simps(solar_spectra_irradiance, solar_spectra_wavelength)
+    power_in = simpson(solar_spectra_irradiance, solar_spectra_wavelength)
 
     # calculation of blackbody irradiance spectra
     # units of W/(m**3), different than solar_spectra_irradiance!!! (This
@@ -232,7 +236,7 @@ def slme(
     J_0_r = (
         e
         * np.pi
-        * simps(
+        * simpson(
             blackbody_photon_flux * absorbed_by_wavelength,
             solar_spectra_wavelength_meters,
         )
@@ -240,7 +244,7 @@ def slme(
 
     J_0 = J_0_r / fr
 
-    J_sc = e * simps(solar_spectra_photon_flux * absorbed_by_wavelength, solar_spectra_wavelength)
+    J_sc = e * simpson(solar_spectra_photon_flux * absorbed_by_wavelength, solar_spectra_wavelength)
 
     def J(V):
         return J_sc - J_0 * (np.exp(e * V / (k * temperature)) - 1.0)

From f10ace8809765ce573fb334269ee199d59b2dbb8 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Tue, 25 Jun 2024 22:53:25 -0700
Subject: [PATCH 48/95] Fix positional arguments.

---
 pymatgen/analysis/solar/slme.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/pymatgen/analysis/solar/slme.py b/pymatgen/analysis/solar/slme.py
index 58a8afc8192..cc7fdf2dabf 100644
--- a/pymatgen/analysis/solar/slme.py
+++ b/pymatgen/analysis/solar/slme.py
@@ -191,7 +191,7 @@ def slme(
     solar_spectra_photon_flux = solar_spectra_irradiance * (solar_spectra_wavelength_meters / (h * c))
 
     # Calculation of total solar power incoming
-    power_in = simpson(solar_spectra_irradiance, solar_spectra_wavelength)
+    power_in = simpson(solar_spectra_irradiance, x=solar_spectra_wavelength)
 
     # calculation of blackbody irradiance spectra
     # units of W/(m**3), different than solar_spectra_irradiance!!! (This
@@ -238,13 +238,13 @@ def slme(
         * np.pi
         * simpson(
             blackbody_photon_flux * absorbed_by_wavelength,
-            solar_spectra_wavelength_meters,
+            x=solar_spectra_wavelength_meters,
         )
     )
 
     J_0 = J_0_r / fr
 
-    J_sc = e * simpson(solar_spectra_photon_flux * absorbed_by_wavelength, solar_spectra_wavelength)
+    J_sc = e * simpson(solar_spectra_photon_flux * absorbed_by_wavelength, x=solar_spectra_wavelength)
 
     def J(V):
         return J_sc - J_0 * (np.exp(e * V / (k * temperature)) - 1.0)

From 5cb59e40aeeabd4f2a43126897568447d1024157 Mon Sep 17 00:00:00 2001
From: Aaron Kaplan <33381112+esoteric-ephemera@users.noreply.github.com>
Date: Wed, 26 Jun 2024 11:58:56 -0700
Subject: [PATCH 49/95] Bug fix for ComputedEntry from_dict (#3897)

* fix bug in ComputedEntry.from_dict when kwargs are null, add test

* linting

* slight refactor

* clearer legacy case
---
 pymatgen/entries/computed_entries.py   | 29 +++++++++++++-------------
 tests/entries/test_computed_entries.py | 13 ++++++++++++
 2 files changed, 27 insertions(+), 15 deletions(-)

diff --git a/pymatgen/entries/computed_entries.py b/pymatgen/entries/computed_entries.py
index 494619d1caa..d17eb36bbe6 100644
--- a/pymatgen/entries/computed_entries.py
+++ b/pymatgen/entries/computed_entries.py
@@ -482,27 +482,26 @@ def from_dict(cls, dct: dict) -> Self:
         Returns:
             ComputedEntry
         """
-        # the first block here is for legacy ComputedEntry that were
-        # serialized before we had the energy_adjustments attribute.
-        if dct["correction"] != 0 and not dct.get("energy_adjustments"):
-            return cls(
-                dct["composition"],
-                dct["energy"],
-                dct["correction"],
-                parameters={k: MontyDecoder().process_decoded(v) for k, v in dct.get("parameters", {}).items()},
-                data={k: MontyDecoder().process_decoded(v) for k, v in dct.get("data", {}).items()},
-                entry_id=dct.get("entry_id"),
-            )
+        # Must handle cases where some kwargs exist in `dct` but are None
+        # include extra logic to ensure these get properly treated
+        energy_adj = [MontyDecoder().process_decoded(e) for e in (dct.get("energy_adjustments", []) or [])]
+
         # this is the preferred / modern way of instantiating ComputedEntry
         # we don't pass correction explicitly because it will be calculated
         # on the fly from energy_adjustments
+        correction = 0
+        if dct["correction"] != 0 and len(energy_adj) == 0:
+            # this block is for legacy ComputedEntry that were
+            # serialized before we had the energy_adjustments attribute.
+            correction = dct["correction"]
+
         return cls(
             dct["composition"],
             dct["energy"],
-            correction=0,
-            energy_adjustments=[MontyDecoder().process_decoded(e) for e in dct.get("energy_adjustments", {})],
-            parameters={k: MontyDecoder().process_decoded(v) for k, v in dct.get("parameters", {}).items()},
-            data={k: MontyDecoder().process_decoded(v) for k, v in dct.get("data", {}).items()},
+            correction=correction,
+            energy_adjustments=energy_adj,
+            parameters={k: MontyDecoder().process_decoded(v) for k, v in (dct.get("parameters", {}) or {}).items()},
+            data={k: MontyDecoder().process_decoded(v) for k, v in (dct.get("data", {}) or {}).items()},
             entry_id=dct.get("entry_id"),
         )
 
diff --git a/tests/entries/test_computed_entries.py b/tests/entries/test_computed_entries.py
index e7495f0e489..aee3aade715 100644
--- a/tests/entries/test_computed_entries.py
+++ b/tests/entries/test_computed_entries.py
@@ -238,6 +238,19 @@ def test_copy(self):
             assert entry == copy
             assert str(entry) == str(copy)
 
+    def test_from_dict_null_fields(self):
+        ce_dict = self.entry.as_dict()
+        for k in (
+            "energy_adjustments",
+            "parameters",
+            "data",
+        ):
+            ce = ce_dict.copy()
+            ce[k] = None
+            new_ce = ComputedEntry.from_dict(ce)
+            assert new_ce == self.entry
+            assert getattr(new_ce, k, None) is not None
+
 
 class TestComputedStructureEntry(TestCase):
     def setUp(self):

From 9100860d7d938560610bcfadd04923b53756548e Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:07:43 -0700
Subject: [PATCH 50/95] Move to src layout.

---
 pyproject.toml                                |   8 +--
 .../pymatgen}/alchemy/__init__.py             |   0
 {pymatgen => src/pymatgen}/alchemy/filters.py |   4 +-
 .../pymatgen}/alchemy/materials.py            |   4 +-
 .../pymatgen}/alchemy/transmuters.py          |   3 +-
 .../pymatgen}/analysis/adsorption.py          |   6 +-
 .../pymatgen}/analysis/aflow_prototypes.json  |   0
 ...ubshell_photoionization_cross_sections.csv |   0
 .../pymatgen}/analysis/bond_dissociation.py   |   1 -
 .../pymatgen}/analysis/bond_valence.py        |   1 -
 .../pymatgen}/analysis/bonds_jmol_ob.yaml     |   0
 .../pymatgen}/analysis/bvparam_1991.yaml      |   0
 .../pymatgen}/analysis/chemenv/__init__.py    |   0
 .../analysis/chemenv/connectivity/__init__.py |   0
 .../connectivity/connected_components.py      |   2 -
 .../connectivity/connectivity_finder.py       |   1 -
 .../chemenv/connectivity/environment_nodes.py |   0
 .../connectivity/structure_connectivity.py    |   1 -
 .../coordination_environments/__init__.py     |   0
 .../chemenv_strategies.py                     |  13 ++--
 .../coordination_geometries.py                |   4 +-
 .../coordination_geometries_files/A#2.json    |   0
 .../coordination_geometries_files/AC#12.json  |   0
 .../coordination_geometries_files/BO_1#8.json |   0
 .../coordination_geometries_files/BO_2#8.json |   0
 .../coordination_geometries_files/BO_3#8.json |   0
 .../BS_1#10.json                              |   0
 .../BS_2#10.json                              |   0
 .../coordination_geometries_files/C#12.json   |   0
 .../coordination_geometries_files/C#8.json    |   0
 .../coordination_geometries_files/CO#11.json  |   0
 .../coordination_geometries_files/DD#20.json  |   0
 .../coordination_geometries_files/DD#8.json   |   0
 .../coordination_geometries_files/DDPN#8.json |   0
 .../coordination_geometries_files/DI#11.json  |   0
 .../coordination_geometries_files/ET#7.json   |   0
 .../coordination_geometries_files/FO#7.json   |   0
 .../coordination_geometries_files/H#10.json   |   0
 .../coordination_geometries_files/H#11.json   |   0
 .../coordination_geometries_files/HA#12.json  |   0
 .../coordination_geometries_files/HB#8.json   |   0
 .../coordination_geometries_files/HD#9.json   |   0
 .../coordination_geometries_files/HP#12.json  |   0
 .../coordination_geometries_files/I#12.json   |   0
 .../coordination_geometries_files/L#2.json    |   0
 .../coordination_geometries_files/MI#10.json  |   0
 .../coordination_geometries_files/O#6.json    |   0
 .../O#6_explicit.json                         |   0
 .../coordination_geometries_files/PA#10.json  |   0
 .../coordination_geometries_files/PB#7.json   |   0
 .../coordination_geometries_files/PBP#12.json |   0
 .../PCPA#11.json                              |   0
 .../coordination_geometries_files/PP#10.json  |   0
 .../coordination_geometries_files/PP#5.json   |   0
 .../coordination_geometries_files/PP#6.json   |   0
 .../coordination_geometries_files/S#1.json    |   0
 .../coordination_geometries_files/S#10.json   |   0
 .../coordination_geometries_files/S#12.json   |   0
 .../coordination_geometries_files/S#4.json    |   0
 .../coordination_geometries_files/S#5.json    |   0
 .../coordination_geometries_files/SA#8.json   |   0
 .../SBSA#10.json                              |   0
 .../coordination_geometries_files/SBT#8.json  |   0
 .../coordination_geometries_files/SC#12.json  |   0
 .../coordination_geometries_files/SH#11.json  |   0
 .../coordination_geometries_files/SH#13.json  |   0
 .../coordination_geometries_files/SMA#9.json  |   0
 .../coordination_geometries_files/SS#4.json   |   0
 .../coordination_geometries_files/SS#9.json   |   0
 .../coordination_geometries_files/ST#7.json   |   0
 .../coordination_geometries_files/SY#4.json   |   0
 .../coordination_geometries_files/T#4.json    |   0
 .../coordination_geometries_files/T#5.json    |   0
 .../coordination_geometries_files/T#6.json    |   0
 .../TBSA#10.json                              |   0
 .../coordination_geometries_files/TBT#8.json  |   0
 .../coordination_geometries_files/TC#9.json   |   0
 .../coordination_geometries_files/TI#9.json   |   0
 .../coordination_geometries_files/TL#3.json   |   0
 .../coordination_geometries_files/TO_1#9.json |   0
 .../coordination_geometries_files/TO_2#9.json |   0
 .../coordination_geometries_files/TO_3#9.json |   0
 .../coordination_geometries_files/TS#3.json   |   0
 .../coordination_geometries_files/TT#12.json  |   0
 .../coordination_geometries_files/TT_1#9.json |   0
 .../coordination_geometries_files/TT_2#9.json |   0
 .../coordination_geometries_files/TT_3#9.json |   0
 .../coordination_geometries_files/TY#3.json   |   0
 .../coordination_geometries_files/__init__.py |   0
 .../coordination_geometries_files/allcg.txt   |   0
 .../coordination_geometry_finder.py           |  27 ++++----
 .../structure_environments.py                 |   1 -
 .../coordination_environments/voronoi.py      |   3 +-
 .../analysis/chemenv/utils/__init__.py        |   0
 .../analysis/chemenv/utils/chemenv_config.py  |   0
 .../analysis/chemenv/utils/chemenv_errors.py  |   0
 .../utils/coordination_geometry_utils.py      |  38 +++++------
 .../analysis/chemenv/utils/defs_utils.py      |   0
 .../analysis/chemenv/utils/func_utils.py      |   1 -
 .../analysis/chemenv/utils/graph_utils.py     |   2 +-
 .../analysis/chemenv/utils/math_utils.py      |   8 +--
 .../analysis/chemenv/utils/scripts_utils.py   |   1 -
 .../pymatgen}/analysis/chempot_diagram.py     |   3 +-
 .../pymatgen}/analysis/cn_opt_params.yaml     |   0
 {pymatgen => src/pymatgen}/analysis/cost.py   |   1 -
 .../pymatgen}/analysis/costdb_elements.csv    |   0
 .../analysis/diffraction/__init__.py          |   0
 .../diffraction/atomic_scattering_params.json |   0
 .../pymatgen}/analysis/diffraction/core.py    |   2 -
 .../pymatgen}/analysis/diffraction/neutron.py |   1 -
 .../neutron_scattering_length.json            |   0
 .../pymatgen}/analysis/diffraction/tem.py     |   2 -
 .../pymatgen}/analysis/diffraction/xrd.py     |   1 -
 .../pymatgen}/analysis/dimensionality.py      |   1 -
 .../pymatgen}/analysis/disorder.py            |   0
 .../pymatgen}/analysis/elasticity/__init__.py |   0
 .../pymatgen}/analysis/elasticity/elastic.py  |  12 ++--
 .../pymatgen}/analysis/elasticity/strain.py   |   4 +-
 .../pymatgen}/analysis/elasticity/stress.py   |   1 -
 .../pymatgen}/analysis/energy_models.py       |  22 +++----
 {pymatgen => src/pymatgen}/analysis/eos.py    |   5 +-
 {pymatgen => src/pymatgen}/analysis/ewald.py  |   6 +-
 .../pymatgen}/analysis/excitation.py          |   0
 .../analysis/ferroelectricity/__init__.py     |   0
 .../analysis/ferroelectricity/polarization.py |   8 +--
 .../pymatgen}/analysis/fragmenter.py          |   1 -
 .../pymatgen}/analysis/functional_groups.py   |   0
 .../pymatgen}/analysis/gb/__init__.py         |   0
 .../pymatgen}/analysis/gb/grain.py            |   0
 {pymatgen => src/pymatgen}/analysis/graphs.py |  27 ++++----
 {pymatgen => src/pymatgen}/analysis/hhi.py    |   1 -
 .../pymatgen}/analysis/hhi_data.csv           |   0
 .../pymatgen}/analysis/icsd_bv.yaml           |   0
 .../pymatgen}/analysis/interface_reactions.py |   4 +-
 .../pymatgen}/analysis/interfaces/__init__.py |   0
 .../interfaces/coherent_interfaces.py         |   3 +-
 .../analysis/interfaces/substrate_analyzer.py |   5 +-
 .../pymatgen}/analysis/interfaces/zsl.py      |   9 +--
 .../pymatgen}/analysis/ionic_radii.json       |   0
 .../pymatgen}/analysis/local_env.py           |  14 ++---
 .../pymatgen}/analysis/magnetism/__init__.py  |   0
 .../pymatgen}/analysis/magnetism/analyzer.py  |   7 +--
 .../analysis/magnetism/default_magmoms.yaml   |   0
 .../analysis/magnetism/heisenberg.py          |   1 -
 .../analysis/magnetism/jahnteller.py          |   1 -
 .../pymatgen}/analysis/molecule_matcher.py    |   4 +-
 .../analysis/molecule_structure_comparator.py |   1 -
 {pymatgen => src/pymatgen}/analysis/nmr.py    |   1 -
 .../pymatgen}/analysis/op_params.yaml         |   0
 .../pymatgen}/analysis/phase_diagram.py       |   9 ++-
 {pymatgen => src/pymatgen}/analysis/piezo.py  |   1 -
 .../pymatgen}/analysis/piezo_sensitivity.py   |   1 -
 .../pymatgen}/analysis/pourbaix_diagram.py    |  11 ++--
 .../pymatgen}/analysis/prototypes.py          |   1 -
 .../pymatgen}/analysis/quasiharmonic.py       |   7 +--
 .../pymatgen}/analysis/quasirrho.py           |  14 ++---
 .../pymatgen}/analysis/reaction_calculator.py |   6 +-
 .../pymatgen}/analysis/solar/__init__.py      |   0
 .../pymatgen}/analysis/solar/am1.5G.dat       |   0
 .../pymatgen}/analysis/solar/slme.py          |   3 +-
 .../pymatgen}/analysis/structure_analyzer.py  |   3 +-
 .../pymatgen}/analysis/structure_matcher.py   |  12 ++--
 .../structure_prediction/DLS_bond_params.yaml |   0
 .../analysis/structure_prediction/__init__.py |   0
 .../structure_prediction/data/lambda.json     |   0
 .../data/pair_correlation.json                |   0
 .../structure_prediction/dopant_predictor.py  |   1 -
 .../substitution_probability.py               |   5 +-
 .../structure_prediction/substitutor.py       |   1 -
 .../structure_prediction/volume_predictor.py  |   1 -
 .../pymatgen}/analysis/surface_analysis.py    |  12 ++--
 .../pymatgen}/analysis/thermochemistry.py     |   0
 .../analysis/topological/__init__.py          |   0
 .../analysis/topological/spillage.py          |   1 -
 .../pymatgen}/analysis/transition_state.py    |   3 +-
 .../pymatgen}/analysis/vesta_cutoffs.yaml     |   0
 {pymatgen => src/pymatgen}/analysis/wulff.py  |   6 +-
 .../pymatgen}/analysis/xas/__init__.py        |   0
 .../pymatgen}/analysis/xas/spectrum.py        |   3 +-
 {pymatgen => src/pymatgen}/analysis/xps.py    |   4 +-
 {pymatgen => src/pymatgen}/apps/__init__.py   |   0
 .../pymatgen}/apps/battery/__init__.py        |   0
 .../pymatgen}/apps/battery/analyzer.py        |   1 -
 .../pymatgen}/apps/battery/battery_abc.py     |   3 +-
 .../apps/battery/conversion_battery.py        |   6 +-
 .../apps/battery/insertion_battery.py         |   3 +-
 .../pymatgen}/apps/battery/plotter.py         |   1 -
 .../pymatgen}/apps/borg/__init__.py           |   0
 {pymatgen => src/pymatgen}/apps/borg/hive.py  |   1 -
 {pymatgen => src/pymatgen}/apps/borg/queen.py |   0
 {pymatgen => src/pymatgen}/cli/__init__.py    |   0
 .../pymatgen}/cli/feff_plot_cross_section.py  |   1 -
 .../pymatgen}/cli/feff_plot_dos.py            |   0
 .../pymatgen}/cli/get_environment.py          |   0
 {pymatgen => src/pymatgen}/cli/pmg.py         |   3 +-
 {pymatgen => src/pymatgen}/cli/pmg_analyze.py |   3 +-
 {pymatgen => src/pymatgen}/cli/pmg_config.py  |   3 +-
 {pymatgen => src/pymatgen}/cli/pmg_plot.py    |   1 -
 {pymatgen => src/pymatgen}/cli/pmg_potcar.py  |   0
 .../pymatgen}/cli/pmg_structure.py            |   3 +-
 .../command_line/OxideTersoffPotentials       |   0
 .../pymatgen}/command_line/__init__.py        |   0
 .../pymatgen}/command_line/bader_caller.py    |   4 +-
 .../pymatgen}/command_line/bush.lib           |   0
 .../command_line/chargemol_caller.py          |   1 -
 .../pymatgen}/command_line/critic2_caller.py  |   6 +-
 .../pymatgen}/command_line/enumlib_caller.py  |   1 -
 .../pymatgen}/command_line/gulp_caller.py     |   1 -
 .../pymatgen}/command_line/lewis.lib          |   0
 .../pymatgen}/command_line/mcsqs_caller.py    |   1 -
 .../pymatgen}/command_line/vampire_caller.py  |   1 -
 {pymatgen => src/pymatgen}/core/__init__.py   |   3 +-
 .../pymatgen}/core/bond_lengths.json          |   0
 {pymatgen => src/pymatgen}/core/bonds.py      |   0
 .../pymatgen}/core/composition.py             |   4 +-
 .../pymatgen}/core/func_groups.json           |   0
 {pymatgen => src/pymatgen}/core/interface.py  |   8 +--
 {pymatgen => src/pymatgen}/core/ion.py        |   1 -
 {pymatgen => src/pymatgen}/core/lattice.py    |   6 +-
 .../pymatgen}/core/libxc_docs.json            |   0
 {pymatgen => src/pymatgen}/core/libxcfunc.py  |   0
 .../pymatgen}/core/molecular_orbitals.py      |   0
 {pymatgen => src/pymatgen}/core/operations.py |   1 -
 .../pymatgen}/core/periodic_table.json        |   0
 .../pymatgen}/core/periodic_table.py          |   4 +-
 .../pymatgen}/core/quad_data.json             |   0
 .../core/reconstructions_archive.json         |   0
 {pymatgen => src/pymatgen}/core/sites.py      |   4 +-
 {pymatgen => src/pymatgen}/core/spectrum.py   |   3 +-
 {pymatgen => src/pymatgen}/core/structure.py  |  15 ++---
 {pymatgen => src/pymatgen}/core/surface.py    |   8 +--
 {pymatgen => src/pymatgen}/core/tensors.py    |   6 +-
 {pymatgen => src/pymatgen}/core/trajectory.py |   4 +-
 {pymatgen => src/pymatgen}/core/units.py      |   0
 {pymatgen => src/pymatgen}/core/xcfunc.py     |   1 -
 {pymatgen => src/pymatgen}/dao.py             |   0
 .../electronic_structure/__init__.py          |   0
 .../electronic_structure/bandstructure.py     |   1 -
 .../electronic_structure/boltztrap.py         |  10 ++-
 .../electronic_structure/boltztrap2.py        |   3 +-
 .../pymatgen}/electronic_structure/cohp.py    |   3 +-
 .../pymatgen}/electronic_structure/core.py    |   3 +-
 .../pymatgen}/electronic_structure/dos.py     |  10 ++-
 .../pymatgen}/electronic_structure/plotter.py |   2 -
 .../pymatgen}/entries/MITCompatibility.yaml   |   0
 .../entries/MP2020Compatibility.yaml          |   0
 .../pymatgen}/entries/MPCompatibility.yaml    |   0
 .../pymatgen}/entries/__init__.py             |   1 -
 .../pymatgen}/entries/calc_compounds.json.gz  | Bin
 .../pymatgen}/entries/compatibility.py        |   5 +-
 .../pymatgen}/entries/computed_entries.py     |   8 +--
 .../entries/correction_calculator.py          |   5 +-
 .../pymatgen}/entries/data/g_els.json         |   0
 .../pymatgen}/entries/data/nist_gas_gf.json   |   0
 .../pymatgen}/entries/entry_tools.py          |   4 +-
 .../pymatgen}/entries/exp_compounds.json.gz   | Bin
 .../pymatgen}/entries/exp_entries.py          |   1 -
 .../pymatgen}/entries/mixing_scheme.py        |   1 -
 {pymatgen => src/pymatgen}/ext/cod.py         |   1 -
 {pymatgen => src/pymatgen}/ext/matproj.py     |   4 +-
 .../pymatgen}/ext/matproj_legacy.py           |   8 +--
 {pymatgen => src/pymatgen}/ext/optimade.py    |   3 +-
 .../pymatgen}/io/abinit/__init__.py           |   0
 .../pymatgen}/io/abinit/abiobjects.py         |   7 +--
 .../pymatgen}/io/abinit/abitimer.py           |   3 -
 .../pymatgen}/io/abinit/inputs.py             |   2 -
 .../pymatgen}/io/abinit/netcdf.py             |   1 -
 .../pymatgen}/io/abinit/pseudos.py            |  17 +----
 .../pymatgen}/io/abinit/variable.py           |   0
 {pymatgen => src/pymatgen}/io/adf.py          |   1 -
 .../pymatgen}/io/aims/__init__.py             |   0
 {pymatgen => src/pymatgen}/io/aims/inputs.py  |  58 +++++++++--------
 {pymatgen => src/pymatgen}/io/aims/outputs.py |   6 +-
 {pymatgen => src/pymatgen}/io/aims/parsers.py |  59 +++++++++---------
 .../pymatgen}/io/aims/sets/__init__.py        |   0
 .../pymatgen}/io/aims/sets/base.py            |   2 -
 {pymatgen => src/pymatgen}/io/aims/sets/bs.py |   0
 .../pymatgen}/io/aims/sets/core.py            |   0
 {pymatgen => src/pymatgen}/io/ase.py          |   4 +-
 {pymatgen => src/pymatgen}/io/atat.py         |   1 -
 {pymatgen => src/pymatgen}/io/babel.py        |   4 +-
 {pymatgen => src/pymatgen}/io/cif.py          |   8 +--
 {pymatgen => src/pymatgen}/io/common.py       |   5 +-
 {pymatgen => src/pymatgen}/io/core.py         |   3 +-
 .../pymatgen}/io/cp2k/__init__.py             |   0
 {pymatgen => src/pymatgen}/io/cp2k/inputs.py  |   4 +-
 {pymatgen => src/pymatgen}/io/cp2k/outputs.py |   9 +--
 {pymatgen => src/pymatgen}/io/cp2k/sets.py    |   7 +--
 {pymatgen => src/pymatgen}/io/cp2k/utils.py   |   0
 {pymatgen => src/pymatgen}/io/cssr.py         |   1 -
 .../pymatgen}/io/exciting/__init__.py         |   0
 .../pymatgen}/io/exciting/inputs.py           |   3 +-
 .../pymatgen}/io/feff/MPELNESSet.yaml         |   0
 .../pymatgen}/io/feff/MPEXAFSSet.yaml         |   0
 .../pymatgen}/io/feff/MPEXELFSSet.yaml        |   0
 .../pymatgen}/io/feff/MPXANESSet.yaml         |   0
 .../pymatgen}/io/feff/__init__.py             |   0
 {pymatgen => src/pymatgen}/io/feff/inputs.py  |   4 +-
 {pymatgen => src/pymatgen}/io/feff/outputs.py |   1 -
 {pymatgen => src/pymatgen}/io/feff/sets.py    |   1 -
 {pymatgen => src/pymatgen}/io/fiesta.py       |  28 ++++-----
 {pymatgen => src/pymatgen}/io/gaussian.py     |   8 +--
 {pymatgen => src/pymatgen}/io/icet.py         |   2 -
 {pymatgen => src/pymatgen}/io/jarvis.py       |   0
 .../pymatgen}/io/lammps/CoeffsDataType.yaml   |   0
 .../pymatgen}/io/lammps/__init__.py           |   0
 {pymatgen => src/pymatgen}/io/lammps/data.py  |   6 +-
 .../pymatgen}/io/lammps/generators.py         |   3 +-
 .../pymatgen}/io/lammps/inputs.py             |   4 +-
 .../pymatgen}/io/lammps/outputs.py            |   1 -
 {pymatgen => src/pymatgen}/io/lammps/sets.py  |   3 +-
 .../pymatgen}/io/lammps/templates/md.template |   0
 .../io/lammps/templates/minimization.template |   0
 .../io/lammps/templates/msd.template          |   0
 .../lammps/templates/thermalization.template  |   0
 {pymatgen => src/pymatgen}/io/lammps/utils.py |   2 -
 {pymatgen => src/pymatgen}/io/lmto.py         |   1 -
 .../pymatgen}/io/lobster/__init__.py          |   0
 .../pymatgen}/io/lobster/inputs.py            |   7 +--
 .../lobster_basis/BASIS_PBE_54_max.yaml       |   0
 .../lobster_basis/BASIS_PBE_54_min.yaml       |   0
 .../lobster_basis/BASIS_PBE_54_standard.yaml  |   0
 .../pymatgen}/io/lobster/lobsterenv.py        |   9 +--
 .../pymatgen}/io/lobster/outputs.py           |  49 +++++++--------
 {pymatgen => src/pymatgen}/io/nwchem.py       |   1 -
 {pymatgen => src/pymatgen}/io/openff.py       |   3 +-
 {pymatgen => src/pymatgen}/io/packmol.py      |   5 +-
 {pymatgen => src/pymatgen}/io/phonopy.py      |   5 +-
 {pymatgen => src/pymatgen}/io/prismatic.py    |   0
 .../pymatgen}/io/pwmat/__init__.py            |   0
 {pymatgen => src/pymatgen}/io/pwmat/inputs.py |  28 ++++-----
 .../pymatgen}/io/pwmat/outputs.py             |   9 ++-
 {pymatgen => src/pymatgen}/io/pwscf.py        |   1 -
 .../pymatgen}/io/qchem/__init__.py            |   0
 {pymatgen => src/pymatgen}/io/qchem/inputs.py |   1 -
 .../pymatgen}/io/qchem/outputs.py             |   2 -
 {pymatgen => src/pymatgen}/io/qchem/sets.py   |   1 -
 {pymatgen => src/pymatgen}/io/qchem/utils.py  |   0
 {pymatgen => src/pymatgen}/io/res.py          |   4 +-
 {pymatgen => src/pymatgen}/io/shengbte.py     |   3 +-
 {pymatgen => src/pymatgen}/io/template.py     |   1 -
 .../pymatgen}/io/vasp/MITRelaxSet.yaml        |   0
 .../pymatgen}/io/vasp/MPAbsorptionSet.yaml    |   0
 .../pymatgen}/io/vasp/MPHSERelaxSet.yaml      |   0
 .../pymatgen}/io/vasp/MPRelaxSet.yaml         |   0
 .../pymatgen}/io/vasp/MPSCANRelaxSet.yaml     |   0
 .../pymatgen}/io/vasp/MVLGWSet.yaml           |   0
 .../pymatgen}/io/vasp/MVLRelax52Set.yaml      |   0
 .../pymatgen}/io/vasp/MatPESStaticSet.yaml    |   0
 .../pymatgen}/io/vasp/PBE54Base.yaml          |   0
 .../pymatgen}/io/vasp/PBE64Base.yaml          |   0
 .../pymatgen}/io/vasp/VASPIncarBase.yaml      |   0
 .../pymatgen}/io/vasp/__init__.py             |   0
 {pymatgen => src/pymatgen}/io/vasp/help.py    |   0
 .../pymatgen}/io/vasp/incar_parameters.json   |   0
 {pymatgen => src/pymatgen}/io/vasp/inputs.py  |  21 +++----
 {pymatgen => src/pymatgen}/io/vasp/optics.py  |   6 +-
 {pymatgen => src/pymatgen}/io/vasp/outputs.py |  11 +---
 .../io/vasp/potcar-summary-stats.json.bz2     | Bin
 {pymatgen => src/pymatgen}/io/vasp/sets.py    |   9 +--
 .../io/vasp/vasp_potcar_file_hashes.json      |   0
 .../io/vasp/vasp_potcar_pymatgen_hashes.json  |   0
 .../pymatgen}/io/vasp/vdW_parameters.yaml     |   0
 {pymatgen => src/pymatgen}/io/wannier90.py    |   0
 {pymatgen => src/pymatgen}/io/xcrysden.py     |   0
 {pymatgen => src/pymatgen}/io/xr.py           |   1 -
 {pymatgen => src/pymatgen}/io/xtb/__init__.py |   0
 {pymatgen => src/pymatgen}/io/xtb/inputs.py   |   4 +-
 {pymatgen => src/pymatgen}/io/xtb/outputs.py  |   1 -
 {pymatgen => src/pymatgen}/io/xyz.py          |   1 -
 {pymatgen => src/pymatgen}/io/zeopp.py        |   1 -
 .../pymatgen}/optimization/__init__.py        |   0
 .../optimization/linear_assignment.pyx        |   0
 .../pymatgen}/optimization/neighbors.pyx      |   0
 {pymatgen => src/pymatgen}/phonon/__init__.py |   0
 .../pymatgen}/phonon/bandstructure.py         |   4 +-
 {pymatgen => src/pymatgen}/phonon/dos.py      |   3 +-
 .../pymatgen}/phonon/gruneisen.py             |   3 +-
 .../pymatgen}/phonon/ir_spectra.py            |   1 -
 {pymatgen => src/pymatgen}/phonon/plotter.py  |   2 -
 .../pymatgen}/phonon/thermal_displacements.py |   1 -
 {pymatgen => src/pymatgen}/py.typed           |   0
 .../pymatgen}/symmetry/__init__.py            |   0
 .../pymatgen}/symmetry/analyzer.py            |   1 -
 .../pymatgen}/symmetry/bandstructure.py       |   1 -
 {pymatgen => src/pymatgen}/symmetry/groups.py |   4 +-
 {pymatgen => src/pymatgen}/symmetry/kpath.py  |   1 -
 .../pymatgen}/symmetry/maggroups.py           |   4 +-
 .../pymatgen}/symmetry/settings.py            |   5 +-
 .../pymatgen}/symmetry/site_symmetries.py     |   1 -
 .../pymatgen}/symmetry/structure.py           |   6 +-
 .../pymatgen}/symmetry/symm_data.json         |   0
 .../pymatgen}/symmetry/symm_data.yaml         |   0
 .../symmetry/symm_data_magnetic.sqlite        | Bin
 .../pymatgen}/symmetry/symm_ops.json          |   0
 .../pymatgen}/symmetry/symm_ops.yaml          |   0
 .../pymatgen}/transformations/__init__.py     |   0
 .../advanced_transformations.py               |   1 -
 .../transformations/site_transformations.py   |   1 -
 .../standard_transformations.py               |   4 +-
 .../transformations/transformation_abc.py     |   0
 {pymatgen => src/pymatgen}/util/__init__.py   |   0
 {pymatgen => src/pymatgen}/util/coord.py      |   2 -
 .../pymatgen}/util/coord_cython.pyx           |   0
 {pymatgen => src/pymatgen}/util/due.py        |   0
 .../pymatgen}/util/graph_hashing.py           |   0
 {pymatgen => src/pymatgen}/util/io_utils.py   |   0
 {pymatgen => src/pymatgen}/util/num.py        |   0
 {pymatgen => src/pymatgen}/util/numba.py      |   0
 .../util/plotly_chempot_layouts.json          |   0
 .../util/plotly_interface_rxn_layouts.json    |   0
 .../pymatgen}/util/plotly_pd_layouts.json     |   0
 {pymatgen => src/pymatgen}/util/plotting.py   |   1 -
 {pymatgen => src/pymatgen}/util/provenance.py |   1 -
 {pymatgen => src/pymatgen}/util/string.py     |   0
 .../pymatgen}/util/structures/BaNiO3.json     |   0
 .../pymatgen}/util/structures/CsCl.json       |   0
 .../pymatgen}/util/structures/Graphite.json   |   0
 .../pymatgen}/util/structures/He_BCC.json     |   0
 .../pymatgen}/util/structures/K2O2.json       |   0
 .../pymatgen}/util/structures/La2CoO4F.json   |   0
 .../util/structures/Li10GeP2S12.json          |   0
 .../pymatgen}/util/structures/Li2O.json       |   0
 .../pymatgen}/util/structures/Li2O2.json      |   0
 .../util/structures/Li3V2(PO4)3.json          |   0
 .../pymatgen}/util/structures/LiFePO4.json    |   0
 .../pymatgen}/util/structures/NaFePO4.json    |   0
 .../pymatgen}/util/structures/Pb2TiZrO6.json  |   0
 .../pymatgen}/util/structures/Si.json         |   0
 .../pymatgen}/util/structures/SiO2.json       |   0
 .../util/structures/Si_SiO2_Interface.json    |   0
 .../pymatgen}/util/structures/Sn.json         |   0
 .../pymatgen}/util/structures/SrTiO3.json     |   0
 .../pymatgen}/util/structures/TiO2.json       |   0
 .../pymatgen}/util/structures/TlBiSe2.json    |   0
 .../pymatgen}/util/structures/VO2.json        |   0
 .../pymatgen}/util/testing/__init__.py        |   1 -
 .../pymatgen}/util/testing/aims.py            |   1 -
 {pymatgen => src/pymatgen}/util/typing.py     |   0
 .../pymatgen}/vis/ElementColorSchemes.yaml    |   0
 {pymatgen => src/pymatgen}/vis/__init__.py    |   0
 {pymatgen => src/pymatgen}/vis/plotters.py    |   1 -
 .../pymatgen}/vis/structure_chemview.py       |   1 -
 .../pymatgen}/vis/structure_vtk.py            |   1 -
 444 files changed, 380 insertions(+), 692 deletions(-)
 rename {pymatgen => src/pymatgen}/alchemy/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/alchemy/filters.py (99%)
 rename {pymatgen => src/pymatgen}/alchemy/materials.py (99%)
 rename {pymatgen => src/pymatgen}/alchemy/transmuters.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/adsorption.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/aflow_prototypes.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/atomic_subshell_photoionization_cross_sections.csv (100%)
 rename {pymatgen => src/pymatgen}/analysis/bond_dissociation.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/bond_valence.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/bonds_jmol_ob.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/bvparam_1991.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/connectivity/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/connectivity/connected_components.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/connectivity/connectivity_finder.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/connectivity/environment_nodes.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/connectivity/structure_connectivity.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/chemenv_strategies.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/coordination_geometry_finder.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/structure_environments.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/coordination_environments/voronoi.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/chemenv_config.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/chemenv_errors.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/coordination_geometry_utils.py (98%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/defs_utils.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/func_utils.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/graph_utils.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/math_utils.py (98%)
 rename {pymatgen => src/pymatgen}/analysis/chemenv/utils/scripts_utils.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/chempot_diagram.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/cn_opt_params.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/cost.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/costdb_elements.csv (100%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/atomic_scattering_params.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/core.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/neutron.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/neutron_scattering_length.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/tem.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/diffraction/xrd.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/dimensionality.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/disorder.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/elasticity/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/elasticity/elastic.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/elasticity/strain.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/elasticity/stress.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/energy_models.py (95%)
 rename {pymatgen => src/pymatgen}/analysis/eos.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/ewald.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/excitation.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/ferroelectricity/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/ferroelectricity/polarization.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/fragmenter.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/functional_groups.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/gb/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/gb/grain.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/graphs.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/hhi.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/hhi_data.csv (100%)
 rename {pymatgen => src/pymatgen}/analysis/icsd_bv.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/interface_reactions.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/interfaces/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/interfaces/coherent_interfaces.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/interfaces/substrate_analyzer.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/interfaces/zsl.py (98%)
 rename {pymatgen => src/pymatgen}/analysis/ionic_radii.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/local_env.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/magnetism/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/magnetism/analyzer.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/magnetism/default_magmoms.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/magnetism/heisenberg.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/magnetism/jahnteller.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/molecule_matcher.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/molecule_structure_comparator.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/nmr.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/op_params.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/phase_diagram.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/piezo.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/piezo_sensitivity.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/pourbaix_diagram.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/prototypes.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/quasiharmonic.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/quasirrho.py (97%)
 rename {pymatgen => src/pymatgen}/analysis/reaction_calculator.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/solar/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/solar/am1.5G.dat (100%)
 rename {pymatgen => src/pymatgen}/analysis/solar/slme.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_analyzer.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_matcher.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/DLS_bond_params.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/data/lambda.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/data/pair_correlation.json (100%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/dopant_predictor.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/substitution_probability.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/substitutor.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/structure_prediction/volume_predictor.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/surface_analysis.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/thermochemistry.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/topological/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/topological/spillage.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/transition_state.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/vesta_cutoffs.yaml (100%)
 rename {pymatgen => src/pymatgen}/analysis/wulff.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/xas/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/analysis/xas/spectrum.py (99%)
 rename {pymatgen => src/pymatgen}/analysis/xps.py (99%)
 rename {pymatgen => src/pymatgen}/apps/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/apps/battery/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/apps/battery/analyzer.py (99%)
 rename {pymatgen => src/pymatgen}/apps/battery/battery_abc.py (99%)
 rename {pymatgen => src/pymatgen}/apps/battery/conversion_battery.py (99%)
 rename {pymatgen => src/pymatgen}/apps/battery/insertion_battery.py (99%)
 rename {pymatgen => src/pymatgen}/apps/battery/plotter.py (99%)
 rename {pymatgen => src/pymatgen}/apps/borg/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/apps/borg/hive.py (99%)
 rename {pymatgen => src/pymatgen}/apps/borg/queen.py (100%)
 rename {pymatgen => src/pymatgen}/cli/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/cli/feff_plot_cross_section.py (99%)
 rename {pymatgen => src/pymatgen}/cli/feff_plot_dos.py (100%)
 rename {pymatgen => src/pymatgen}/cli/get_environment.py (100%)
 rename {pymatgen => src/pymatgen}/cli/pmg.py (99%)
 rename {pymatgen => src/pymatgen}/cli/pmg_analyze.py (99%)
 rename {pymatgen => src/pymatgen}/cli/pmg_config.py (99%)
 rename {pymatgen => src/pymatgen}/cli/pmg_plot.py (99%)
 rename {pymatgen => src/pymatgen}/cli/pmg_potcar.py (100%)
 rename {pymatgen => src/pymatgen}/cli/pmg_structure.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/OxideTersoffPotentials (100%)
 rename {pymatgen => src/pymatgen}/command_line/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/command_line/bader_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/bush.lib (100%)
 rename {pymatgen => src/pymatgen}/command_line/chargemol_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/critic2_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/enumlib_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/gulp_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/lewis.lib (100%)
 rename {pymatgen => src/pymatgen}/command_line/mcsqs_caller.py (99%)
 rename {pymatgen => src/pymatgen}/command_line/vampire_caller.py (99%)
 rename {pymatgen => src/pymatgen}/core/__init__.py (99%)
 rename {pymatgen => src/pymatgen}/core/bond_lengths.json (100%)
 rename {pymatgen => src/pymatgen}/core/bonds.py (100%)
 rename {pymatgen => src/pymatgen}/core/composition.py (99%)
 rename {pymatgen => src/pymatgen}/core/func_groups.json (100%)
 rename {pymatgen => src/pymatgen}/core/interface.py (99%)
 rename {pymatgen => src/pymatgen}/core/ion.py (99%)
 rename {pymatgen => src/pymatgen}/core/lattice.py (99%)
 rename {pymatgen => src/pymatgen}/core/libxc_docs.json (100%)
 rename {pymatgen => src/pymatgen}/core/libxcfunc.py (100%)
 rename {pymatgen => src/pymatgen}/core/molecular_orbitals.py (100%)
 rename {pymatgen => src/pymatgen}/core/operations.py (99%)
 rename {pymatgen => src/pymatgen}/core/periodic_table.json (100%)
 rename {pymatgen => src/pymatgen}/core/periodic_table.py (99%)
 rename {pymatgen => src/pymatgen}/core/quad_data.json (100%)
 rename {pymatgen => src/pymatgen}/core/reconstructions_archive.json (100%)
 rename {pymatgen => src/pymatgen}/core/sites.py (99%)
 rename {pymatgen => src/pymatgen}/core/spectrum.py (99%)
 rename {pymatgen => src/pymatgen}/core/structure.py (99%)
 rename {pymatgen => src/pymatgen}/core/surface.py (99%)
 rename {pymatgen => src/pymatgen}/core/tensors.py (99%)
 rename {pymatgen => src/pymatgen}/core/trajectory.py (99%)
 rename {pymatgen => src/pymatgen}/core/units.py (100%)
 rename {pymatgen => src/pymatgen}/core/xcfunc.py (99%)
 rename {pymatgen => src/pymatgen}/dao.py (100%)
 rename {pymatgen => src/pymatgen}/electronic_structure/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/electronic_structure/bandstructure.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/boltztrap.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/boltztrap2.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/cohp.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/core.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/dos.py (99%)
 rename {pymatgen => src/pymatgen}/electronic_structure/plotter.py (99%)
 rename {pymatgen => src/pymatgen}/entries/MITCompatibility.yaml (100%)
 rename {pymatgen => src/pymatgen}/entries/MP2020Compatibility.yaml (100%)
 rename {pymatgen => src/pymatgen}/entries/MPCompatibility.yaml (100%)
 rename {pymatgen => src/pymatgen}/entries/__init__.py (99%)
 rename {pymatgen => src/pymatgen}/entries/calc_compounds.json.gz (100%)
 rename {pymatgen => src/pymatgen}/entries/compatibility.py (99%)
 rename {pymatgen => src/pymatgen}/entries/computed_entries.py (99%)
 rename {pymatgen => src/pymatgen}/entries/correction_calculator.py (99%)
 rename {pymatgen => src/pymatgen}/entries/data/g_els.json (100%)
 rename {pymatgen => src/pymatgen}/entries/data/nist_gas_gf.json (100%)
 rename {pymatgen => src/pymatgen}/entries/entry_tools.py (99%)
 rename {pymatgen => src/pymatgen}/entries/exp_compounds.json.gz (100%)
 rename {pymatgen => src/pymatgen}/entries/exp_entries.py (99%)
 rename {pymatgen => src/pymatgen}/entries/mixing_scheme.py (99%)
 rename {pymatgen => src/pymatgen}/ext/cod.py (99%)
 rename {pymatgen => src/pymatgen}/ext/matproj.py (99%)
 rename {pymatgen => src/pymatgen}/ext/matproj_legacy.py (99%)
 rename {pymatgen => src/pymatgen}/ext/optimade.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/abinit/abiobjects.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/abitimer.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/netcdf.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/pseudos.py (99%)
 rename {pymatgen => src/pymatgen}/io/abinit/variable.py (100%)
 rename {pymatgen => src/pymatgen}/io/adf.py (99%)
 rename {pymatgen => src/pymatgen}/io/aims/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/aims/inputs.py (96%)
 rename {pymatgen => src/pymatgen}/io/aims/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/aims/parsers.py (96%)
 rename {pymatgen => src/pymatgen}/io/aims/sets/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/aims/sets/base.py (99%)
 rename {pymatgen => src/pymatgen}/io/aims/sets/bs.py (100%)
 rename {pymatgen => src/pymatgen}/io/aims/sets/core.py (100%)
 rename {pymatgen => src/pymatgen}/io/ase.py (99%)
 rename {pymatgen => src/pymatgen}/io/atat.py (99%)
 rename {pymatgen => src/pymatgen}/io/babel.py (99%)
 rename {pymatgen => src/pymatgen}/io/cif.py (99%)
 rename {pymatgen => src/pymatgen}/io/common.py (99%)
 rename {pymatgen => src/pymatgen}/io/core.py (99%)
 rename {pymatgen => src/pymatgen}/io/cp2k/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/cp2k/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/cp2k/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/cp2k/sets.py (99%)
 rename {pymatgen => src/pymatgen}/io/cp2k/utils.py (100%)
 rename {pymatgen => src/pymatgen}/io/cssr.py (99%)
 rename {pymatgen => src/pymatgen}/io/exciting/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/exciting/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/feff/MPELNESSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/feff/MPEXAFSSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/feff/MPEXELFSSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/feff/MPXANESSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/feff/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/feff/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/feff/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/feff/sets.py (99%)
 rename {pymatgen => src/pymatgen}/io/fiesta.py (98%)
 rename {pymatgen => src/pymatgen}/io/gaussian.py (99%)
 rename {pymatgen => src/pymatgen}/io/icet.py (99%)
 rename {pymatgen => src/pymatgen}/io/jarvis.py (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/CoeffsDataType.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/data.py (99%)
 rename {pymatgen => src/pymatgen}/io/lammps/generators.py (99%)
 rename {pymatgen => src/pymatgen}/io/lammps/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/lammps/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/lammps/sets.py (99%)
 rename {pymatgen => src/pymatgen}/io/lammps/templates/md.template (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/templates/minimization.template (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/templates/msd.template (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/templates/thermalization.template (100%)
 rename {pymatgen => src/pymatgen}/io/lammps/utils.py (99%)
 rename {pymatgen => src/pymatgen}/io/lmto.py (99%)
 rename {pymatgen => src/pymatgen}/io/lobster/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/lobster/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/lobster/lobsterenv.py (99%)
 rename {pymatgen => src/pymatgen}/io/lobster/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/nwchem.py (99%)
 rename {pymatgen => src/pymatgen}/io/openff.py (99%)
 rename {pymatgen => src/pymatgen}/io/packmol.py (98%)
 rename {pymatgen => src/pymatgen}/io/phonopy.py (99%)
 rename {pymatgen => src/pymatgen}/io/prismatic.py (100%)
 rename {pymatgen => src/pymatgen}/io/pwmat/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/pwmat/inputs.py (98%)
 rename {pymatgen => src/pymatgen}/io/pwmat/outputs.py (98%)
 rename {pymatgen => src/pymatgen}/io/pwscf.py (99%)
 rename {pymatgen => src/pymatgen}/io/qchem/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/qchem/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/qchem/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/qchem/sets.py (99%)
 rename {pymatgen => src/pymatgen}/io/qchem/utils.py (100%)
 rename {pymatgen => src/pymatgen}/io/res.py (99%)
 rename {pymatgen => src/pymatgen}/io/shengbte.py (99%)
 rename {pymatgen => src/pymatgen}/io/template.py (99%)
 rename {pymatgen => src/pymatgen}/io/vasp/MITRelaxSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MPAbsorptionSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MPHSERelaxSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MPRelaxSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MPSCANRelaxSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MVLGWSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MVLRelax52Set.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/MatPESStaticSet.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/PBE54Base.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/PBE64Base.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/VASPIncarBase.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/help.py (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/incar_parameters.json (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/inputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/vasp/optics.py (99%)
 rename {pymatgen => src/pymatgen}/io/vasp/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/vasp/potcar-summary-stats.json.bz2 (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/sets.py (99%)
 rename {pymatgen => src/pymatgen}/io/vasp/vasp_potcar_file_hashes.json (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/vasp_potcar_pymatgen_hashes.json (100%)
 rename {pymatgen => src/pymatgen}/io/vasp/vdW_parameters.yaml (100%)
 rename {pymatgen => src/pymatgen}/io/wannier90.py (100%)
 rename {pymatgen => src/pymatgen}/io/xcrysden.py (100%)
 rename {pymatgen => src/pymatgen}/io/xr.py (99%)
 rename {pymatgen => src/pymatgen}/io/xtb/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/io/xtb/inputs.py (98%)
 rename {pymatgen => src/pymatgen}/io/xtb/outputs.py (99%)
 rename {pymatgen => src/pymatgen}/io/xyz.py (99%)
 rename {pymatgen => src/pymatgen}/io/zeopp.py (99%)
 rename {pymatgen => src/pymatgen}/optimization/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/optimization/linear_assignment.pyx (100%)
 rename {pymatgen => src/pymatgen}/optimization/neighbors.pyx (100%)
 rename {pymatgen => src/pymatgen}/phonon/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/phonon/bandstructure.py (99%)
 rename {pymatgen => src/pymatgen}/phonon/dos.py (99%)
 rename {pymatgen => src/pymatgen}/phonon/gruneisen.py (99%)
 rename {pymatgen => src/pymatgen}/phonon/ir_spectra.py (99%)
 rename {pymatgen => src/pymatgen}/phonon/plotter.py (99%)
 rename {pymatgen => src/pymatgen}/phonon/thermal_displacements.py (99%)
 rename {pymatgen => src/pymatgen}/py.typed (100%)
 rename {pymatgen => src/pymatgen}/symmetry/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/symmetry/analyzer.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/bandstructure.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/groups.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/kpath.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/maggroups.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/settings.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/site_symmetries.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/structure.py (99%)
 rename {pymatgen => src/pymatgen}/symmetry/symm_data.json (100%)
 rename {pymatgen => src/pymatgen}/symmetry/symm_data.yaml (100%)
 rename {pymatgen => src/pymatgen}/symmetry/symm_data_magnetic.sqlite (100%)
 rename {pymatgen => src/pymatgen}/symmetry/symm_ops.json (100%)
 rename {pymatgen => src/pymatgen}/symmetry/symm_ops.yaml (100%)
 rename {pymatgen => src/pymatgen}/transformations/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/transformations/advanced_transformations.py (99%)
 rename {pymatgen => src/pymatgen}/transformations/site_transformations.py (99%)
 rename {pymatgen => src/pymatgen}/transformations/standard_transformations.py (99%)
 rename {pymatgen => src/pymatgen}/transformations/transformation_abc.py (100%)
 rename {pymatgen => src/pymatgen}/util/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/util/coord.py (99%)
 rename {pymatgen => src/pymatgen}/util/coord_cython.pyx (100%)
 rename {pymatgen => src/pymatgen}/util/due.py (100%)
 rename {pymatgen => src/pymatgen}/util/graph_hashing.py (100%)
 rename {pymatgen => src/pymatgen}/util/io_utils.py (100%)
 rename {pymatgen => src/pymatgen}/util/num.py (100%)
 rename {pymatgen => src/pymatgen}/util/numba.py (100%)
 rename {pymatgen => src/pymatgen}/util/plotly_chempot_layouts.json (100%)
 rename {pymatgen => src/pymatgen}/util/plotly_interface_rxn_layouts.json (100%)
 rename {pymatgen => src/pymatgen}/util/plotly_pd_layouts.json (100%)
 rename {pymatgen => src/pymatgen}/util/plotting.py (99%)
 rename {pymatgen => src/pymatgen}/util/provenance.py (99%)
 rename {pymatgen => src/pymatgen}/util/string.py (100%)
 rename {pymatgen => src/pymatgen}/util/structures/BaNiO3.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/CsCl.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Graphite.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/He_BCC.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/K2O2.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/La2CoO4F.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Li10GeP2S12.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Li2O.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Li2O2.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Li3V2(PO4)3.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/LiFePO4.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/NaFePO4.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Pb2TiZrO6.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Si.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/SiO2.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Si_SiO2_Interface.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/Sn.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/SrTiO3.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/TiO2.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/TlBiSe2.json (100%)
 rename {pymatgen => src/pymatgen}/util/structures/VO2.json (100%)
 rename {pymatgen => src/pymatgen}/util/testing/__init__.py (99%)
 rename {pymatgen => src/pymatgen}/util/testing/aims.py (99%)
 rename {pymatgen => src/pymatgen}/util/typing.py (100%)
 rename {pymatgen => src/pymatgen}/vis/ElementColorSchemes.yaml (100%)
 rename {pymatgen => src/pymatgen}/vis/__init__.py (100%)
 rename {pymatgen => src/pymatgen}/vis/plotters.py (99%)
 rename {pymatgen => src/pymatgen}/vis/structure_chemview.py (99%)
 rename {pymatgen => src/pymatgen}/vis/structure_vtk.py (99%)

diff --git a/pyproject.toml b/pyproject.toml
index e520c857330..64cdf3977fa 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -132,8 +132,8 @@ feff_plot_dos = "pymatgen.cli.feff_plot_dos:main"
 get_environment = "pymatgen.cli.get_environment:main"
 
 [tool.setuptools.packages.find]
-where = ["."]
-include = ["pymatgen.*"]
+where = ["src"]
+include = ["pymatgen"]
 
 [tool.setuptools.package-data]
 "pymatgen.analysis" = ["*.yaml", "*.json", "*.csv"]
@@ -248,8 +248,8 @@ docstring-code-format = true
 "__init__.py" = ["F401"]
 "tests/**" = ["ANN201", "D", "PLR0124"]
 "tasks.py" = ["D"]
-"pymatgen/analysis/*" = ["D"]
-"pymatgen/io/*" = ["D"]
+"src/pymatgen/analysis/*" = ["D"]
+"src/pymatgen/io/*" = ["D"]
 "dev_scripts/*" = ["D"]
 
 [tool.pytest.ini_options]
diff --git a/pymatgen/alchemy/__init__.py b/src/pymatgen/alchemy/__init__.py
similarity index 100%
rename from pymatgen/alchemy/__init__.py
rename to src/pymatgen/alchemy/__init__.py
diff --git a/pymatgen/alchemy/filters.py b/src/pymatgen/alchemy/filters.py
similarity index 99%
rename from pymatgen/alchemy/filters.py
rename to src/pymatgen/alchemy/filters.py
index d133c0289e3..c16c05bf634 100644
--- a/pymatgen/alchemy/filters.py
+++ b/src/pymatgen/alchemy/filters.py
@@ -7,15 +7,13 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
 from pymatgen.core import get_el_sp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 
 class AbstractStructureFilter(MSONable, abc.ABC):
diff --git a/pymatgen/alchemy/materials.py b/src/pymatgen/alchemy/materials.py
similarity index 99%
rename from pymatgen/alchemy/materials.py
rename to src/pymatgen/alchemy/materials.py
index 2fa8b754721..701133215e3 100644
--- a/pymatgen/alchemy/materials.py
+++ b/src/pymatgen/alchemy/materials.py
@@ -12,7 +12,6 @@
 from warnings import warn
 
 from monty.json import MSONable, jsanitize
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.cif import CifParser
 from pymatgen.io.vasp.inputs import Poscar
@@ -24,9 +23,8 @@
     from collections.abc import Sequence
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.alchemy.filters import AbstractStructureFilter
+    from typing_extensions import Self
 
 
 class TransformedStructure(MSONable):
diff --git a/pymatgen/alchemy/transmuters.py b/src/pymatgen/alchemy/transmuters.py
similarity index 99%
rename from pymatgen/alchemy/transmuters.py
rename to src/pymatgen/alchemy/transmuters.py
index 802716520fc..d51ea47c247 100644
--- a/pymatgen/alchemy/transmuters.py
+++ b/src/pymatgen/alchemy/transmuters.py
@@ -21,9 +21,8 @@
     from collections.abc import Sequence
     from typing import Callable
 
-    from typing_extensions import Self
-
     from pymatgen.alchemy.filters import AbstractStructureFilter
+    from typing_extensions import Self
 
 __author__ = "Shyue Ping Ong, Will Richards"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/pymatgen/analysis/adsorption.py b/src/pymatgen/analysis/adsorption.py
similarity index 99%
rename from pymatgen/analysis/adsorption.py
rename to src/pymatgen/analysis/adsorption.py
index 5fe6b7a3742..88f9f98dc3e 100644
--- a/pymatgen/analysis/adsorption.py
+++ b/src/pymatgen/analysis/adsorption.py
@@ -12,8 +12,6 @@
 from matplotlib import patches
 from matplotlib.path import Path
 from monty.serialization import loadfn
-from scipy.spatial import Delaunay
-
 from pymatgen import vis
 from pymatgen.analysis.local_env import VoronoiNN
 from pymatgen.analysis.structure_matcher import StructureMatcher
@@ -22,13 +20,13 @@
 from pymatgen.core.surface import generate_all_slabs
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.coord import in_coord_list_pbc
+from scipy.spatial import Delaunay
 
 if TYPE_CHECKING:
     import matplotlib.pyplot as plt
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.surface import Slab
+    from typing_extensions import Self
 
 __author__ = "Joseph Montoya"
 __copyright__ = "Copyright 2016, The Materials Project"
diff --git a/pymatgen/analysis/aflow_prototypes.json b/src/pymatgen/analysis/aflow_prototypes.json
similarity index 100%
rename from pymatgen/analysis/aflow_prototypes.json
rename to src/pymatgen/analysis/aflow_prototypes.json
diff --git a/pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv b/src/pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv
similarity index 100%
rename from pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv
rename to src/pymatgen/analysis/atomic_subshell_photoionization_cross_sections.csv
diff --git a/pymatgen/analysis/bond_dissociation.py b/src/pymatgen/analysis/bond_dissociation.py
similarity index 99%
rename from pymatgen/analysis/bond_dissociation.py
rename to src/pymatgen/analysis/bond_dissociation.py
index 73b9f2d4fe2..cbf6ed83845 100644
--- a/pymatgen/analysis/bond_dissociation.py
+++ b/src/pymatgen/analysis/bond_dissociation.py
@@ -8,7 +8,6 @@
 
 import networkx as nx
 from monty.json import MSONable
-
 from pymatgen.analysis.fragmenter import open_ring
 from pymatgen.analysis.graphs import MoleculeGraph, MolGraphSplitError
 from pymatgen.analysis.local_env import OpenBabelNN
diff --git a/pymatgen/analysis/bond_valence.py b/src/pymatgen/analysis/bond_valence.py
similarity index 99%
rename from pymatgen/analysis/bond_valence.py
rename to src/pymatgen/analysis/bond_valence.py
index e9cbe1fc47b..a81a71f5462 100644
--- a/pymatgen/analysis/bond_valence.py
+++ b/src/pymatgen/analysis/bond_valence.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.serialization import loadfn
-
 from pymatgen.core import Element, Species, get_el_sp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
diff --git a/pymatgen/analysis/bonds_jmol_ob.yaml b/src/pymatgen/analysis/bonds_jmol_ob.yaml
similarity index 100%
rename from pymatgen/analysis/bonds_jmol_ob.yaml
rename to src/pymatgen/analysis/bonds_jmol_ob.yaml
diff --git a/pymatgen/analysis/bvparam_1991.yaml b/src/pymatgen/analysis/bvparam_1991.yaml
similarity index 100%
rename from pymatgen/analysis/bvparam_1991.yaml
rename to src/pymatgen/analysis/bvparam_1991.yaml
diff --git a/pymatgen/analysis/chemenv/__init__.py b/src/pymatgen/analysis/chemenv/__init__.py
similarity index 100%
rename from pymatgen/analysis/chemenv/__init__.py
rename to src/pymatgen/analysis/chemenv/__init__.py
diff --git a/pymatgen/analysis/chemenv/connectivity/__init__.py b/src/pymatgen/analysis/chemenv/connectivity/__init__.py
similarity index 100%
rename from pymatgen/analysis/chemenv/connectivity/__init__.py
rename to src/pymatgen/analysis/chemenv/connectivity/__init__.py
diff --git a/pymatgen/analysis/chemenv/connectivity/connected_components.py b/src/pymatgen/analysis/chemenv/connectivity/connected_components.py
similarity index 99%
rename from pymatgen/analysis/chemenv/connectivity/connected_components.py
rename to src/pymatgen/analysis/chemenv/connectivity/connected_components.py
index 311f9973b8c..a7b361eda31 100644
--- a/pymatgen/analysis/chemenv/connectivity/connected_components.py
+++ b/src/pymatgen/analysis/chemenv/connectivity/connected_components.py
@@ -13,7 +13,6 @@
 from monty.json import MSONable, jsanitize
 from networkx.algorithms.components import is_connected
 from networkx.algorithms.traversal import bfs_tree
-
 from pymatgen.analysis.chemenv.connectivity.environment_nodes import EnvironmentNode
 from pymatgen.analysis.chemenv.utils.chemenv_errors import ChemenvError
 from pymatgen.analysis.chemenv.utils.graph_utils import get_delta
@@ -532,7 +531,6 @@ def show_graph(
                 If not provided, the graph is not saved.
             drawing_type (str): The type of drawing to use. Can be "internal" or "external".
         """
-
         shown_graph = self._connected_subgraph if graph is None else graph
 
         plt.figure()
diff --git a/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py b/src/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py
similarity index 99%
rename from pymatgen/analysis/chemenv/connectivity/connectivity_finder.py
rename to src/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py
index 99cb354f89c..26495f4a437 100644
--- a/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py
+++ b/src/pymatgen/analysis/chemenv/connectivity/connectivity_finder.py
@@ -5,7 +5,6 @@
 import logging
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.connectivity.structure_connectivity import StructureConnectivity
 
 __author__ = "David Waroquiers"
diff --git a/pymatgen/analysis/chemenv/connectivity/environment_nodes.py b/src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py
similarity index 100%
rename from pymatgen/analysis/chemenv/connectivity/environment_nodes.py
rename to src/pymatgen/analysis/chemenv/connectivity/environment_nodes.py
diff --git a/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py b/src/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py
similarity index 99%
rename from pymatgen/analysis/chemenv/connectivity/structure_connectivity.py
rename to src/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py
index 7258be9baf4..4fb4c54cc50 100644
--- a/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py
+++ b/src/pymatgen/analysis/chemenv/connectivity/structure_connectivity.py
@@ -9,7 +9,6 @@
 import networkx as nx
 import numpy as np
 from monty.json import MSONable, jsanitize
-
 from pymatgen.analysis.chemenv.connectivity.connected_components import ConnectedComponent
 from pymatgen.analysis.chemenv.connectivity.environment_nodes import get_environment_node
 from pymatgen.analysis.chemenv.coordination_environments.structure_environments import LightStructureEnvironments
diff --git a/pymatgen/analysis/chemenv/coordination_environments/__init__.py b/src/pymatgen/analysis/chemenv/coordination_environments/__init__.py
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/__init__.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/__init__.py
diff --git a/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py b/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
similarity index 99%
rename from pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
index 862070ca35f..abc7c2b4778 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
+++ b/src/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py
@@ -13,8 +13,6 @@
 
 import numpy as np
 from monty.json import MSONable
-from scipy.stats import gmean
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.voronoi import DetailedVoronoiContainer
 from pymatgen.analysis.chemenv.utils.chemenv_errors import EquivalentSiteSearchError
@@ -29,6 +27,7 @@
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.sites import PeriodicSite
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from scipy.stats import gmean
 
 if TYPE_CHECKING:
     from typing import ClassVar
@@ -403,7 +402,7 @@ def get_site_coordination_environments_fractions(
     def get_site_ce_fractions_and_neighbors(self, site, full_ce_info=False, strategy_info=False):
         """
         Applies the strategy to the structure_environments object in order to get coordination environments, their
-        fraction, csm, geometry_info, and neighbors
+        fraction, csm, geometry_info, and neighbors.
 
         Args:
             site: Site for which the above information is sought
@@ -458,7 +457,7 @@ def setup_options(self, all_options_dict):
     @abc.abstractmethod
     def __eq__(self, other: object) -> bool:
         """
-        Equality method that should be implemented for any strategy
+        Equality method that should be implemented for any strategy.
 
         Args:
             other: strategy to be compared with the current one
@@ -1122,7 +1121,6 @@ def __init__(
             max_csm:
             symmetry_measure_type:
         """
-
         raise NotImplementedError("TargetedPenaltiedAbundanceChemenvStrategy not yet implemented")
 
         super().__init__(
@@ -1587,6 +1585,7 @@ def get_effective_csm(
         symmetry_measure_type: Type of symmetry measure to be used in the effective CSM.
         max_effective_csm: Max CSM to use for the effective CSM calculation.
         effective_csm_estimator_ratio_function: Ratio function to use to compute effective CSM.
+
     Returns:
         Effective CSM of a given Neighbors set.
     """
@@ -1951,9 +1950,7 @@ def delta_cn_specifics(
         )
 
     def as_dict(self):
-        """
-        MSONable dict.
-        """
+        """MSONable dict."""
         return {
             "@module": type(self).__module__,
             "@class": type(self).__name__,
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
similarity index 99%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
index 33dafd3548a..3e9df3df9cf 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
+++ b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries.py
@@ -101,9 +101,7 @@ def as_dict(self):
 
     @classmethod
     def from_dict(cls, dct: dict) -> Self:
-        """
-        Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation.
-        """
+        """Reconstruct ExplicitPermutationsAlgorithm from its JSON-serializable dict representation."""
         return cls(dct["permutations"])
 
 
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/A#2.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/AC#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_1#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_2#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BO_3#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_1#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/BS_2#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/C#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/CO#11.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#20.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DD#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DDPN#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/DI#11.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ET#7.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/FO#7.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/H#11.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HA#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HB#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HD#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/HP#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/I#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/L#2.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/MI#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/O#6_explicit.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PA#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PB#7.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PBP#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PCPA#11.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#5.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/PP#6.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#1.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#4.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/S#5.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SA#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBSA#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SBT#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SC#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#11.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SH#13.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SMA#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#4.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SS#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/ST#7.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/SY#4.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#4.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#5.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/T#6.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBSA#10.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TBT#8.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TC#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TI#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TL#3.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_1#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_2#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TO_3#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TS#3.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT#12.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_1#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_2#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TT_3#9.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/TY#3.json
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/__init__.py
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt
similarity index 100%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometries_files/allcg.txt
diff --git a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
similarity index 99%
rename from pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
index 71e65012abf..523448b5bde 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
+++ b/src/pymatgen/analysis/chemenv/coordination_environments/coordination_geometry_finder.py
@@ -23,7 +23,6 @@
 
 import numpy as np
 from numpy.linalg import norm, svd
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import MultiWeightsChemenvStrategy
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import (
@@ -86,7 +85,7 @@ def __init__(
         optimization=None,
     ):
         """
-        Constructor for the abstract geometry
+        Constructor for the abstract geometry.
 
         Args:
             central_site: Coordinates of the central site
@@ -159,7 +158,7 @@ def __init__(
         self.bare_coords = self._bare_coords
 
     def __str__(self):
-        """String representation of the AbstractGeometry
+        """String representation of the AbstractGeometry.
 
         Returns:
             str: String representation of the AbstractGeometry.
@@ -277,12 +276,12 @@ def points_wocs_ctwocc(self, permutation=None):
 
     @property
     def cn(self):
-        """Coordination number"""
+        """Coordination number."""
         return len(self.coords)
 
     @property
     def coordination_number(self):
-        """Coordination number"""
+        """Coordination number."""
         return len(self.coords)
 
 
@@ -453,7 +452,7 @@ def setup_parameters(
 
     def setup_parameter(self, parameter, value):
         """Setup of one specific parameter to the given value. The other parameters are unchanged. See setup_parameters
-        method for the list of possible parameters
+        method for the list of possible parameters.
 
         Args:
             parameter: Parameter to setup/update
@@ -463,7 +462,7 @@ def setup_parameter(self, parameter, value):
 
     def setup_structure(self, structure: Structure):
         """Set up the structure for which the coordination geometries have to be identified. The structure is analyzed
-        with the space group analyzer and a refined structure is used
+        with the space group analyzer and a refined structure is used.
 
         Args:
             structure: A pymatgen Structure.
@@ -502,7 +501,7 @@ def get_structure(self):
 
     def set_structure(self, lattice: Lattice, species, coords, coords_are_cartesian):
         """Set up the pymatgen structure for which the coordination geometries have to be identified starting from the
-        lattice, the species and the coordinates
+        lattice, the species and the coordinates.
 
         Args:
             lattice: The lattice of the structure
@@ -580,7 +579,7 @@ def compute_structure_environments(
         optimization=PRESETS["DEFAULT"]["optimization"],
     ):
         """Compute and returns the StructureEnvironments object containing all the information
-        about the coordination environments in the structure
+        about the coordination environments in the structure.
 
         Args:
             excluded_atoms: Atoms for which the coordination geometries does not have to be identified
@@ -1123,7 +1122,7 @@ def setup_random_structure(self, coordination):
         self.setup_random_indices_local_geometry(coordination)
 
     def setup_random_indices_local_geometry(self, coordination):
-        """Set up random indices for the local geometry, for testing purposes
+        """Set up random indices for the local geometry, for testing purposes.
 
         Args:
             coordination: coordination of the local geometry.
@@ -1133,7 +1132,7 @@ def setup_random_indices_local_geometry(self, coordination):
         np.random.shuffle(self.indices)
 
     def setup_ordered_indices_local_geometry(self, coordination):
-        """Set up ordered indices for the local geometry, for testing purposes
+        """Set up ordered indices for the local geometry, for testing purposes.
 
         Args:
             coordination: coordination of the local geometry.
@@ -1142,7 +1141,7 @@ def setup_ordered_indices_local_geometry(self, coordination):
         self.indices = list(range(1, coordination + 1))
 
     def setup_explicit_indices_local_geometry(self, explicit_indices):
-        """Set up explicit indices for the local geometry, for testing purposes
+        """Set up explicit indices for the local geometry, for testing purposes.
 
         Args:
             explicit_indices: explicit indices for the neighbors (set of numbers
@@ -1428,7 +1427,7 @@ def coordination_geometry_symmetry_measures_standard(
     ):
         """Get the symmetry measures for a set of permutations (whose setup depends on the coordination geometry)
         for the coordination geometry "coordination_geometry". Standard implementation looking for the symmetry
-        measures of each permutation
+        measures of each permutation.
 
         Args:
             coordination_geometry: The coordination geometry to be investigated
@@ -2032,7 +2031,7 @@ def coordination_geometry_symmetry_measures_fallback_random(
     ):
         """Get the symmetry measures for a random set of permutations for the coordination geometry
         "coordination_geometry". Fallback implementation for the plane separation algorithms measures
-        of each permutation
+        of each permutation.
 
         Args:
             coordination_geometry: The coordination geometry to be investigated
diff --git a/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py b/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py
similarity index 99%
rename from pymatgen/analysis/chemenv/coordination_environments/structure_environments.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py
index 5d03166f83f..5b81229ced8 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py
+++ b/src/pymatgen/analysis/chemenv/coordination_environments/structure_environments.py
@@ -17,7 +17,6 @@
 from matplotlib.gridspec import GridSpec
 from matplotlib.patches import Polygon
 from monty.json import MontyDecoder, MSONable, jsanitize
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.voronoi import DetailedVoronoiContainer
 from pymatgen.analysis.chemenv.utils.chemenv_errors import ChemenvError
diff --git a/pymatgen/analysis/chemenv/coordination_environments/voronoi.py b/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py
similarity index 99%
rename from pymatgen/analysis/chemenv/coordination_environments/voronoi.py
rename to src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py
index 77fc1ffcbd4..08f257d3ae2 100644
--- a/pymatgen/analysis/chemenv/coordination_environments/voronoi.py
+++ b/src/pymatgen/analysis/chemenv/coordination_environments/voronoi.py
@@ -9,8 +9,6 @@
 import matplotlib.pyplot as plt
 import numpy as np
 from monty.json import MSONable
-from scipy.spatial import Voronoi
-
 from pymatgen.analysis.chemenv.utils.coordination_geometry_utils import (
     get_lower_and_upper_f,
     rectangle_surface_intersection,
@@ -20,6 +18,7 @@
 from pymatgen.analysis.chemenv.utils.math_utils import normal_cdf_step
 from pymatgen.core.sites import PeriodicSite
 from pymatgen.core.structure import Structure
+from scipy.spatial import Voronoi
 
 if TYPE_CHECKING:
     from typing_extensions import Self
diff --git a/pymatgen/analysis/chemenv/utils/__init__.py b/src/pymatgen/analysis/chemenv/utils/__init__.py
similarity index 100%
rename from pymatgen/analysis/chemenv/utils/__init__.py
rename to src/pymatgen/analysis/chemenv/utils/__init__.py
diff --git a/pymatgen/analysis/chemenv/utils/chemenv_config.py b/src/pymatgen/analysis/chemenv/utils/chemenv_config.py
similarity index 100%
rename from pymatgen/analysis/chemenv/utils/chemenv_config.py
rename to src/pymatgen/analysis/chemenv/utils/chemenv_config.py
diff --git a/pymatgen/analysis/chemenv/utils/chemenv_errors.py b/src/pymatgen/analysis/chemenv/utils/chemenv_errors.py
similarity index 100%
rename from pymatgen/analysis/chemenv/utils/chemenv_errors.py
rename to src/pymatgen/analysis/chemenv/utils/chemenv_errors.py
diff --git a/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py b/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py
similarity index 98%
rename from pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py
rename to src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py
index 788cd1a5942..358d03d39a0 100644
--- a/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py
+++ b/src/pymatgen/analysis/chemenv/utils/coordination_geometry_utils.py
@@ -7,12 +7,11 @@
 
 import numpy as np
 from numpy.linalg import norm
+from pymatgen.analysis.chemenv.utils.chemenv_errors import SolidAngleError
 from scipy.integrate import quad
 from scipy.interpolate import UnivariateSpline
 from scipy.spatial import ConvexHull
 
-from pymatgen.analysis.chemenv.utils.chemenv_errors import SolidAngleError
-
 if TYPE_CHECKING:
     from typing import Callable
 
@@ -415,7 +414,7 @@ def matrixTimesVector(MM, aa):
     """
     Args:
         MM: A matrix of size 3x3
-        aa: A vector of size 3
+        aa: A vector of size 3.
 
     Returns:
         A vector of size 3 which is the product of the matrix by the vector
@@ -428,7 +427,7 @@ def matrixTimesVector(MM, aa):
 
 def rotateCoords(coords, R):
     """
-    Rotate the list of points using rotation matrix R
+    Rotate the list of points using rotation matrix R.
 
     Args:
         coords: List of points to be rotated
@@ -446,7 +445,7 @@ def rotateCoords(coords, R):
 
 def rotateCoordsOpt(coords, R):
     """
-    Rotate the list of points using rotation matrix R
+    Rotate the list of points using rotation matrix R.
 
     Args:
         coords: List of points to be rotated
@@ -467,6 +466,7 @@ def changebasis(uu, vv, nn, pps):
         vv: Second vector of the basis
         nn: Third vector of the basis
         pps: List of points in basis (e1, e2, e3)
+
     Returns:
         List of points in basis (uu, vv, nn).
     """
@@ -488,7 +488,7 @@ def collinear(p1, p2, p3=None, tolerance=0.25):
     checked by computing the area of the triangle defined by the three points p1, p2 and p3. If the area of this
     triangle is less than (tolerance x largest_triangle), then the three points are considered collinear. The
     largest_triangle is defined as the right triangle whose legs are the two smallest distances between the three
-     points ie, its area is : 0.5 x (min(|p2-p1|,|p3-p1|,|p3-p2|) x second_min(|p2-p1|,|p3-p1|,|p3-p2|))
+     points ie, its area is : 0.5 x (min(|p2-p1|,|p3-p1|,|p3-p2|) x second_min(|p2-p1|,|p3-p1|,|p3-p2|)).
 
     Args:
         p1: First point
@@ -511,7 +511,7 @@ def collinear(p1, p2, p3=None, tolerance=0.25):
 
 def anticlockwise_sort(pps):
     """
-    Sort a list of 2D points in anticlockwise order
+    Sort a list of 2D points in anticlockwise order.
 
     Args:
         pps: List of points to be sorted
@@ -530,7 +530,7 @@ def anticlockwise_sort(pps):
 
 
 def anticlockwise_sort_indices(pps):
-    """Get the indices that would sort a list of 2D points in anticlockwise order
+    """Get the indices that would sort a list of 2D points in anticlockwise order.
 
     Args:
         pps: List of points to be sorted
@@ -582,7 +582,7 @@ def sort_separation_tuple(separation):
 
 def separation_in_list(separation_indices, separation_indices_list):
     """
-    Checks if the separation indices of a plane are already in the list
+    Checks if the separation indices of a plane are already in the list.
 
     Args:
         separation_indices: list of separation indices (three arrays of integers)
@@ -645,7 +645,7 @@ class Plane:
     )
 
     def __init__(self, coefficients, p1=None, p2=None, p3=None):
-        """Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0
+        """Initialize a plane from the 4 coefficients a, b, c and d of ax + by + cz + d = 0.
 
         Args:
             coefficients: abcd coefficients of the plane.
@@ -714,7 +714,7 @@ def __str__(self):
 
     def is_in_plane(self, pp, dist_tolerance) -> bool:
         """
-        Determines if point pp is in the plane within the tolerance dist_tolerance
+        Determines if point pp is in the plane within the tolerance dist_tolerance.
 
         Args:
             pp: point to be tested
@@ -727,7 +727,7 @@ def is_in_plane(self, pp, dist_tolerance) -> bool:
 
     def is_same_plane_as(self, plane) -> bool:
         """
-        Checks whether the plane is identical to another Plane "plane"
+        Checks whether the plane is identical to another Plane "plane".
 
         Args:
             plane: Plane to be compared to
@@ -739,7 +739,7 @@ def is_same_plane_as(self, plane) -> bool:
 
     def is_in_list(self, plane_list) -> bool:
         """
-        Checks whether the plane is identical to one of the Planes in the plane_list list of Planes
+        Checks whether the plane is identical to one of the Planes in the plane_list list of Planes.
 
         Args:
             plane_list: List of Planes to be compared to
@@ -752,7 +752,7 @@ def is_in_list(self, plane_list) -> bool:
     def indices_separate(self, points, dist_tolerance):
         """Get three lists containing the indices of the points lying on one side of the plane, on the plane
         and on the other side of the plane. The dist_tolerance parameter controls the tolerance to which a point
-        is considered to lie on the plane or not (distance to the plane)
+        is considered to lie on the plane or not (distance to the plane).
 
         Args:
             points: list of points
@@ -776,7 +776,7 @@ def indices_separate(self, points, dist_tolerance):
         return [side1, inplane, side2]
 
     def distance_to_point(self, point):
-        """Compute the absolute distance from the plane to the point
+        """Compute the absolute distance from the plane to the point.
 
         Args:
             point: Point for which distance is computed
@@ -854,7 +854,7 @@ def distances_indices_groups(self, points, delta=None, delta_factor=0.05, sign=F
 
     def projectionpoints(self, pps):
         """
-        Projects each points in the point list pps on plane and returns the list of projected points
+        Projects each points in the point list pps on plane and returns the list of projected points.
 
         Args:
             pps: List of points to project on plane
@@ -866,7 +866,7 @@ def projectionpoints(self, pps):
 
     def orthonormal_vectors(self):
         """Get a list of three orthogonal vectors, the two first being parallel to the plane and the
-        third one is the normal vector of the plane
+        third one is the normal vector of the plane.
 
         Returns:
             List of orthogonal vectors
@@ -881,7 +881,7 @@ def orthonormal_vectors(self):
     def project_and_to2dim_ordered_indices(self, pps, plane_center="mean"):
         """
         Projects each points in the point list pps on plane and returns the indices that would sort the
-        list of projected points in anticlockwise order
+        list of projected points in anticlockwise order.
 
         Args:
             pps: List of points to project on plane
@@ -894,7 +894,7 @@ def project_and_to2dim_ordered_indices(self, pps, plane_center="mean"):
 
     def project_and_to2dim(self, pps, plane_center):
         """
-        Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane
+        Projects the list of points pps to the plane and changes the basis from 3D to the 2D basis of the plane.
 
         Args:
             pps: List of points to be projected
diff --git a/pymatgen/analysis/chemenv/utils/defs_utils.py b/src/pymatgen/analysis/chemenv/utils/defs_utils.py
similarity index 100%
rename from pymatgen/analysis/chemenv/utils/defs_utils.py
rename to src/pymatgen/analysis/chemenv/utils/defs_utils.py
diff --git a/pymatgen/analysis/chemenv/utils/func_utils.py b/src/pymatgen/analysis/chemenv/utils/func_utils.py
similarity index 99%
rename from pymatgen/analysis/chemenv/utils/func_utils.py
rename to src/pymatgen/analysis/chemenv/utils/func_utils.py
index 5bae04c94a9..d8437cde208 100644
--- a/pymatgen/analysis/chemenv/utils/func_utils.py
+++ b/src/pymatgen/analysis/chemenv/utils/func_utils.py
@@ -5,7 +5,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.utils.math_utils import (
     power2_decreasing_exp,
     power2_inverse_decreasing,
diff --git a/pymatgen/analysis/chemenv/utils/graph_utils.py b/src/pymatgen/analysis/chemenv/utils/graph_utils.py
similarity index 99%
rename from pymatgen/analysis/chemenv/utils/graph_utils.py
rename to src/pymatgen/analysis/chemenv/utils/graph_utils.py
index cceaa3622a3..6f57f1132a9 100644
--- a/pymatgen/analysis/chemenv/utils/graph_utils.py
+++ b/src/pymatgen/analysis/chemenv/utils/graph_utils.py
@@ -290,7 +290,7 @@ def from_edges(cls, edges, edges_are_ordered: bool = True) -> Self:
         return cls(nodes)
 
     def as_dict(self) -> dict:
-        """MSONable dict"""
+        """MSONable dict."""
         dct = MSONable.as_dict(self)
         # Transforming tuple object to a list to allow BSON and MongoDB
         dct["nodes"] = list(dct["nodes"])
diff --git a/pymatgen/analysis/chemenv/utils/math_utils.py b/src/pymatgen/analysis/chemenv/utils/math_utils.py
similarity index 98%
rename from pymatgen/analysis/chemenv/utils/math_utils.py
rename to src/pymatgen/analysis/chemenv/utils/math_utils.py
index 78ea88f1df1..4422e98f5ba 100644
--- a/pymatgen/analysis/chemenv/utils/math_utils.py
+++ b/src/pymatgen/analysis/chemenv/utils/math_utils.py
@@ -47,7 +47,7 @@ def _cartesian_product(lists):
 
 
 def prime_factors(n: int) -> list[int]:
-    """Lists prime factors of a given natural integer, from greatest to smallest
+    """Lists prime factors of a given natural integer, from greatest to smallest.
 
     Args:
         n: Natural integer
@@ -66,7 +66,7 @@ def prime_factors(n: int) -> list[int]:
 
 
 def _factor_generator(n: int) -> dict[int, int]:
-    """From a given natural integer, returns the prime factors and their multiplicity
+    """From a given natural integer, returns the prime factors and their multiplicity.
 
     Args:
         n: Natural integer
@@ -82,7 +82,7 @@ def _factor_generator(n: int) -> dict[int, int]:
 
 
 def divisors(n):
-    """From a given natural integer, returns the list of divisors in ascending order
+    """From a given natural integer, returns the list of divisors in ascending order.
 
     Args:
         n: Natural integer
@@ -122,7 +122,7 @@ def get_center_of_arc(p1, p2, radius):
 def get_linearly_independent_vectors(vectors: list[ArrayLike]) -> list[np.ndarray]:
     """
     Args:
-        vectors (list[ArrayLike]): List of vectors
+        vectors (list[ArrayLike]): List of vectors.
     """
     independent_vectors: list[np.ndarray] = []
     for vector in vectors:
diff --git a/pymatgen/analysis/chemenv/utils/scripts_utils.py b/src/pymatgen/analysis/chemenv/utils/scripts_utils.py
similarity index 99%
rename from pymatgen/analysis/chemenv/utils/scripts_utils.py
rename to src/pymatgen/analysis/chemenv/utils/scripts_utils.py
index ca0fe90c08c..e153a7fcb63 100644
--- a/pymatgen/analysis/chemenv/utils/scripts_utils.py
+++ b/src/pymatgen/analysis/chemenv/utils/scripts_utils.py
@@ -6,7 +6,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     SimpleAbundanceChemenvStrategy,
     SimplestChemenvStrategy,
diff --git a/pymatgen/analysis/chempot_diagram.py b/src/pymatgen/analysis/chempot_diagram.py
similarity index 99%
rename from pymatgen/analysis/chempot_diagram.py
rename to src/pymatgen/analysis/chempot_diagram.py
index a2c6cfc7031..769c3a69b8f 100644
--- a/pymatgen/analysis/chempot_diagram.py
+++ b/src/pymatgen/analysis/chempot_diagram.py
@@ -33,13 +33,12 @@
 import plotly.express as px
 from monty.json import MSONable
 from plotly.graph_objects import Figure, Mesh3d, Scatter, Scatter3d
-from scipy.spatial import ConvexHull, HalfspaceIntersection
-
 from pymatgen.analysis.phase_diagram import PDEntry, PhaseDiagram
 from pymatgen.core.composition import Composition, Element
 from pymatgen.util.coord import Simplex
 from pymatgen.util.due import Doi, due
 from pymatgen.util.string import htmlify
+from scipy.spatial import ConvexHull, HalfspaceIntersection
 
 if TYPE_CHECKING:
     from pymatgen.entries.computed_entries import ComputedEntry
diff --git a/pymatgen/analysis/cn_opt_params.yaml b/src/pymatgen/analysis/cn_opt_params.yaml
similarity index 100%
rename from pymatgen/analysis/cn_opt_params.yaml
rename to src/pymatgen/analysis/cn_opt_params.yaml
diff --git a/pymatgen/analysis/cost.py b/src/pymatgen/analysis/cost.py
similarity index 99%
rename from pymatgen/analysis/cost.py
rename to src/pymatgen/analysis/cost.py
index 458fea711e6..8ed4689301c 100644
--- a/pymatgen/analysis/cost.py
+++ b/src/pymatgen/analysis/cost.py
@@ -17,7 +17,6 @@
 
 import scipy.constants as const
 from monty.design_patterns import singleton
-
 from pymatgen.analysis.phase_diagram import PDEntry, PhaseDiagram
 from pymatgen.core import Composition, Element
 from pymatgen.util.provenance import is_valid_bibtex
diff --git a/pymatgen/analysis/costdb_elements.csv b/src/pymatgen/analysis/costdb_elements.csv
similarity index 100%
rename from pymatgen/analysis/costdb_elements.csv
rename to src/pymatgen/analysis/costdb_elements.csv
diff --git a/pymatgen/analysis/diffraction/__init__.py b/src/pymatgen/analysis/diffraction/__init__.py
similarity index 100%
rename from pymatgen/analysis/diffraction/__init__.py
rename to src/pymatgen/analysis/diffraction/__init__.py
diff --git a/pymatgen/analysis/diffraction/atomic_scattering_params.json b/src/pymatgen/analysis/diffraction/atomic_scattering_params.json
similarity index 100%
rename from pymatgen/analysis/diffraction/atomic_scattering_params.json
rename to src/pymatgen/analysis/diffraction/atomic_scattering_params.json
diff --git a/pymatgen/analysis/diffraction/core.py b/src/pymatgen/analysis/diffraction/core.py
similarity index 99%
rename from pymatgen/analysis/diffraction/core.py
rename to src/pymatgen/analysis/diffraction/core.py
index 7b80d318709..38233bfb918 100644
--- a/pymatgen/analysis/diffraction/core.py
+++ b/src/pymatgen/analysis/diffraction/core.py
@@ -8,7 +8,6 @@
 
 import matplotlib.pyplot as plt
 import numpy as np
-
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.util.plotting import add_fig_kwargs, pretty_plot
 
@@ -185,7 +184,6 @@ def plot_structures(self, structures, fontsize=6, **kwargs):
                 long version, e.g. (1, 0, 0). If None, do not show anything.
             fontsize: (int) fontsize for peak labels.
         """
-
         n_rows = len(structures)
         fig, axes = plt.subplots(nrows=n_rows, ncols=1, sharex=True, squeeze=False)
 
diff --git a/pymatgen/analysis/diffraction/neutron.py b/src/pymatgen/analysis/diffraction/neutron.py
similarity index 99%
rename from pymatgen/analysis/diffraction/neutron.py
rename to src/pymatgen/analysis/diffraction/neutron.py
index 59d36759ba0..d9ef7328935 100644
--- a/pymatgen/analysis/diffraction/neutron.py
+++ b/src/pymatgen/analysis/diffraction/neutron.py
@@ -8,7 +8,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.analysis.diffraction.core import (
     AbstractDiffractionPatternCalculator,
     DiffractionPattern,
diff --git a/pymatgen/analysis/diffraction/neutron_scattering_length.json b/src/pymatgen/analysis/diffraction/neutron_scattering_length.json
similarity index 100%
rename from pymatgen/analysis/diffraction/neutron_scattering_length.json
rename to src/pymatgen/analysis/diffraction/neutron_scattering_length.json
diff --git a/pymatgen/analysis/diffraction/tem.py b/src/pymatgen/analysis/diffraction/tem.py
similarity index 99%
rename from pymatgen/analysis/diffraction/tem.py
rename to src/pymatgen/analysis/diffraction/tem.py
index 45b8b9f9cf4..98103a22945 100644
--- a/pymatgen/analysis/diffraction/tem.py
+++ b/src/pymatgen/analysis/diffraction/tem.py
@@ -11,7 +11,6 @@
 import pandas as pd
 import plotly.graph_objects as go
 import scipy.constants as sc
-
 from pymatgen.analysis.diffraction.core import AbstractDiffractionPatternCalculator
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.string import latexify_spacegroup, unicodeify_spacegroup
@@ -19,7 +18,6 @@
 
 if TYPE_CHECKING:
     from numpy.typing import NDArray
-
     from pymatgen.core import Structure
 
 __author__ = "Frank Wan, Jason Liang"
diff --git a/pymatgen/analysis/diffraction/xrd.py b/src/pymatgen/analysis/diffraction/xrd.py
similarity index 99%
rename from pymatgen/analysis/diffraction/xrd.py
rename to src/pymatgen/analysis/diffraction/xrd.py
index 49eb07e05a0..654cab6d3fe 100644
--- a/pymatgen/analysis/diffraction/xrd.py
+++ b/src/pymatgen/analysis/diffraction/xrd.py
@@ -8,7 +8,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.analysis.diffraction.core import (
     AbstractDiffractionPatternCalculator,
     DiffractionPattern,
diff --git a/pymatgen/analysis/dimensionality.py b/src/pymatgen/analysis/dimensionality.py
similarity index 99%
rename from pymatgen/analysis/dimensionality.py
rename to src/pymatgen/analysis/dimensionality.py
index 7ce19444e03..93746d4f5db 100644
--- a/pymatgen/analysis/dimensionality.py
+++ b/src/pymatgen/analysis/dimensionality.py
@@ -29,7 +29,6 @@
 import networkx as nx
 import numpy as np
 from networkx.readwrite import json_graph
-
 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph
 from pymatgen.analysis.local_env import JmolNN
 from pymatgen.analysis.structure_analyzer import get_max_bond_lengths
diff --git a/pymatgen/analysis/disorder.py b/src/pymatgen/analysis/disorder.py
similarity index 100%
rename from pymatgen/analysis/disorder.py
rename to src/pymatgen/analysis/disorder.py
diff --git a/pymatgen/analysis/elasticity/__init__.py b/src/pymatgen/analysis/elasticity/__init__.py
similarity index 100%
rename from pymatgen/analysis/elasticity/__init__.py
rename to src/pymatgen/analysis/elasticity/__init__.py
diff --git a/pymatgen/analysis/elasticity/elastic.py b/src/pymatgen/analysis/elasticity/elastic.py
similarity index 99%
rename from pymatgen/analysis/elasticity/elastic.py
rename to src/pymatgen/analysis/elasticity/elastic.py
index dfe9d67db4d..805b6017013 100644
--- a/pymatgen/analysis/elasticity/elastic.py
+++ b/src/pymatgen/analysis/elasticity/elastic.py
@@ -13,24 +13,22 @@
 
 import numpy as np
 import sympy as sp
-from scipy.integrate import quad
-from scipy.optimize import root
-from scipy.special import factorial
-
 from pymatgen.analysis.elasticity.strain import Strain
 from pymatgen.analysis.elasticity.stress import Stress
 from pymatgen.core.tensors import DEFAULT_QUAD, SquareTensor, Tensor, TensorCollection, get_uvec
 from pymatgen.core.units import Unit
 from pymatgen.util.due import Doi, due
+from scipy.integrate import quad
+from scipy.optimize import root
+from scipy.special import factorial
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Literal
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 
 __author__ = "Joseph Montoya"
@@ -484,7 +482,7 @@ def from_pseudoinverse(cls, strains, stresses) -> Self:
     @classmethod
     def from_independent_strains(cls, strains, stresses, eq_stress=None, vasp=False, tol: float = 1e-10) -> Self:
         """
-        Constructs the elastic tensor least-squares fit of independent strains
+        Constructs the elastic tensor least-squares fit of independent strains.
 
         Args:
             strains (list of Strains): list of strain objects to fit
diff --git a/pymatgen/analysis/elasticity/strain.py b/src/pymatgen/analysis/elasticity/strain.py
similarity index 99%
rename from pymatgen/analysis/elasticity/strain.py
rename to src/pymatgen/analysis/elasticity/strain.py
index 99fe716a249..13092b5daf2 100644
--- a/pymatgen/analysis/elasticity/strain.py
+++ b/src/pymatgen/analysis/elasticity/strain.py
@@ -12,7 +12,6 @@
 
 import numpy as np
 import scipy
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.tensors import SquareTensor, symmetry_reduce
 
@@ -21,9 +20,8 @@
     from typing import Literal
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.structure import Structure
+    from typing_extensions import Self
 
 __author__ = "Joseph Montoya"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/pymatgen/analysis/elasticity/stress.py b/src/pymatgen/analysis/elasticity/stress.py
similarity index 99%
rename from pymatgen/analysis/elasticity/stress.py
rename to src/pymatgen/analysis/elasticity/stress.py
index 3e5765130ca..720eb00dc4f 100644
--- a/pymatgen/analysis/elasticity/stress.py
+++ b/src/pymatgen/analysis/elasticity/stress.py
@@ -9,7 +9,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.core.tensors import SquareTensor
 
 if TYPE_CHECKING:
diff --git a/pymatgen/analysis/energy_models.py b/src/pymatgen/analysis/energy_models.py
similarity index 95%
rename from pymatgen/analysis/energy_models.py
rename to src/pymatgen/analysis/energy_models.py
index 03a32cabe17..501287f7f01 100644
--- a/pymatgen/analysis/energy_models.py
+++ b/src/pymatgen/analysis/energy_models.py
@@ -10,14 +10,12 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.analysis.ewald import EwaldSummation
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 __version__ = "0.1"
 
@@ -29,7 +27,7 @@ class EnergyModel(MSONable, abc.ABC):
     def get_energy(self, structure) -> float:
         """
         Args:
-            structure: Structure
+            structure: Structure.
 
         Returns:
             Energy value
@@ -76,7 +74,7 @@ def __init__(self, real_space_cut=None, recip_space_cut=None, eta=None, acc_fact
     def get_energy(self, structure: Structure):
         """
         Args:
-            structure: Structure
+            structure: Structure.
 
         Returns:
             Energy value
@@ -91,7 +89,7 @@ def get_energy(self, structure: Structure):
         return e.total_energy
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
@@ -125,7 +123,7 @@ def __init__(self, symprec: float = 0.1, angle_tolerance=5):
     def get_energy(self, structure: Structure):
         """
         Args:
-            structure: Structure
+            structure: Structure.
 
         Returns:
             Energy value
@@ -134,7 +132,7 @@ def get_energy(self, structure: Structure):
         return -spg_analyzer.get_space_group_number()
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
@@ -161,7 +159,7 @@ def __init__(self, j, max_radius):
     def get_energy(self, structure: Structure):
         """
         Args:
-            structure: Structure
+            structure: Structure.
 
         Returns:
             Energy value
@@ -175,7 +173,7 @@ def get_energy(self, structure: Structure):
         return energy
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
@@ -194,7 +192,7 @@ class NsitesModel(EnergyModel):
     def get_energy(self, structure: Structure):
         """
         Args:
-            structure: Structure
+            structure: Structure.
 
         Returns:
             Energy value
@@ -202,7 +200,7 @@ def get_energy(self, structure: Structure):
         return len(structure)
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
diff --git a/pymatgen/analysis/eos.py b/src/pymatgen/analysis/eos.py
similarity index 99%
rename from pymatgen/analysis/eos.py
rename to src/pymatgen/analysis/eos.py
index 8feabcb6a92..fc526884537 100644
--- a/pymatgen/analysis/eos.py
+++ b/src/pymatgen/analysis/eos.py
@@ -13,10 +13,9 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-from scipy.optimize import leastsq, minimize
-
 from pymatgen.core.units import FloatWithUnit
 from pymatgen.util.plotting import add_fig_kwargs, get_ax_fig, pretty_plot
+from scipy.optimize import leastsq, minimize
 
 if TYPE_CHECKING:
     from typing import ClassVar
@@ -118,7 +117,7 @@ def func(self, volume):
     def __call__(self, volume: float) -> float:
         """
         Args:
-            volume (float | list[float]): volume(s) in Ang^3
+            volume (float | list[float]): volume(s) in Ang^3.
 
         Returns:
             Compute EOS with this volume.
diff --git a/pymatgen/analysis/ewald.py b/src/pymatgen/analysis/ewald.py
similarity index 99%
rename from pymatgen/analysis/ewald.py
rename to src/pymatgen/analysis/ewald.py
index 651389b0f12..46fb6c523ee 100644
--- a/pymatgen/analysis/ewald.py
+++ b/src/pymatgen/analysis/ewald.py
@@ -11,11 +11,10 @@
 
 import numpy as np
 from monty.json import MSONable
-from scipy import constants
-from scipy.special import comb, erfc
-
 from pymatgen.core.structure import Structure
 from pymatgen.util.due import Doi, due
+from scipy import constants
+from scipy.special import comb, erfc
 
 if TYPE_CHECKING:
     from typing import Any
@@ -622,7 +621,6 @@ def get_next_index(cls, matrix, manipulation, indices_left):
         """Get an index that should have the most negative effect on the
         matrix sum.
         """
-
         f = manipulation[0]
         indices = list(indices_left.intersection(manipulation[2]))
         sums = np.sum(matrix[indices], axis=1)
diff --git a/pymatgen/analysis/excitation.py b/src/pymatgen/analysis/excitation.py
similarity index 100%
rename from pymatgen/analysis/excitation.py
rename to src/pymatgen/analysis/excitation.py
diff --git a/pymatgen/analysis/ferroelectricity/__init__.py b/src/pymatgen/analysis/ferroelectricity/__init__.py
similarity index 100%
rename from pymatgen/analysis/ferroelectricity/__init__.py
rename to src/pymatgen/analysis/ferroelectricity/__init__.py
diff --git a/pymatgen/analysis/ferroelectricity/polarization.py b/src/pymatgen/analysis/ferroelectricity/polarization.py
similarity index 99%
rename from pymatgen/analysis/ferroelectricity/polarization.py
rename to src/pymatgen/analysis/ferroelectricity/polarization.py
index 398fee58930..2e0175fdf3b 100644
--- a/pymatgen/analysis/ferroelectricity/polarization.py
+++ b/src/pymatgen/analysis/ferroelectricity/polarization.py
@@ -48,17 +48,15 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-from scipy.interpolate import UnivariateSpline
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
+from scipy.interpolate import UnivariateSpline
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
 
-    from typing_extensions import Self
-
     from pymatgen.core.sites import PeriodicSite
+    from typing_extensions import Self
 
 
 __author__ = "Tess Smidt"
@@ -422,7 +420,7 @@ class EnergyTrend:
     def __init__(self, energies):
         """
         Args:
-            energies: Energies
+            energies: Energies.
         """
         self.energies = energies
 
diff --git a/pymatgen/analysis/fragmenter.py b/src/pymatgen/analysis/fragmenter.py
similarity index 99%
rename from pymatgen/analysis/fragmenter.py
rename to src/pymatgen/analysis/fragmenter.py
index 7458a46dfeb..98ad92a2b24 100644
--- a/pymatgen/analysis/fragmenter.py
+++ b/src/pymatgen/analysis/fragmenter.py
@@ -7,7 +7,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.analysis.graphs import MoleculeGraph, MolGraphSplitError
 from pymatgen.analysis.local_env import OpenBabelNN, metal_edge_extender
 from pymatgen.io.babel import BabelMolAdaptor
diff --git a/pymatgen/analysis/functional_groups.py b/src/pymatgen/analysis/functional_groups.py
similarity index 100%
rename from pymatgen/analysis/functional_groups.py
rename to src/pymatgen/analysis/functional_groups.py
diff --git a/pymatgen/analysis/gb/__init__.py b/src/pymatgen/analysis/gb/__init__.py
similarity index 100%
rename from pymatgen/analysis/gb/__init__.py
rename to src/pymatgen/analysis/gb/__init__.py
diff --git a/pymatgen/analysis/gb/grain.py b/src/pymatgen/analysis/gb/grain.py
similarity index 100%
rename from pymatgen/analysis/gb/grain.py
rename to src/pymatgen/analysis/gb/grain.py
diff --git a/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
similarity index 99%
rename from pymatgen/analysis/graphs.py
rename to src/pymatgen/analysis/graphs.py
index d34dbf09b77..47b9a810c54 100644
--- a/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -20,13 +20,12 @@
 from monty.json import MSONable
 from networkx.drawing.nx_agraph import write_dot
 from networkx.readwrite import json_graph
-from scipy.spatial import KDTree
-from scipy.stats import describe
-
 from pymatgen.core import Lattice, Molecule, PeriodicSite, Structure
 from pymatgen.core.structure import FunctionalGroups
 from pymatgen.util.coord import lattice_points_in_supercell
 from pymatgen.vis.structure_vtk import EL_COLORS
+from scipy.spatial import KDTree
+from scipy.stats import describe
 
 try:
     import igraph
@@ -39,11 +38,10 @@
 
     from igraph import Graph
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.analysis.local_env import NearNeighbors
     from pymatgen.core import Species
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 
 logger = logging.getLogger(__name__)
@@ -313,17 +311,17 @@ def with_local_env_strategy(cls, *args, **kwargs):
 
     @property
     def name(self) -> str:
-        """Name of graph"""
+        """Name of graph."""
         return self.graph.graph["name"]
 
     @property
     def edge_weight_name(self) -> str:
-        """Name of the edge weight property of graph"""
+        """Name of the edge weight property of graph."""
         return self.graph.graph["edge_weight_name"]
 
     @property
     def edge_weight_unit(self):
-        """Units of the edge weight property of graph"""
+        """Units of the edge weight property of graph."""
         return self.graph.graph["edge_weight_units"]
 
     def add_edge(
@@ -1331,7 +1329,7 @@ def __repr__(self):
         return out
 
     def __len__(self):
-        """length of Structure / number of nodes in graph"""
+        """Length of Structure / number of nodes in graph."""
         return len(self.structure)
 
     def sort(self, key=None, reverse: bool = False) -> None:
@@ -1768,17 +1766,17 @@ def with_local_env_strategy(cls, *args, **kwargs):
 
     @property
     def name(self):
-        """Name of graph"""
+        """Name of graph."""
         return self.graph.graph["name"]
 
     @property
     def edge_weight_name(self):
-        """Name of the edge weight property of graph"""
+        """Name of the edge weight property of graph."""
         return self.graph.graph["edge_weight_name"]
 
     @property
     def edge_weight_unit(self):
-        """Units of the edge weight property of graph"""
+        """Units of the edge weight property of graph."""
         return self.graph.graph["edge_weight_units"]
 
     def add_edge(
@@ -2433,9 +2431,10 @@ def get_connected_sites(self, n):
         Index is the index of the corresponding site
         in the original structure, weight can be
         None if not defined.
+
         Args:
             n: index of Site in Molecule
-            jimage: lattice vector of site
+            jimage: lattice vector of site.
 
         Returns:
             list of ConnectedSite tuples,
@@ -2717,7 +2716,7 @@ def __repr__(self) -> str:
         return out
 
     def __len__(self) -> int:
-        """length of Molecule / number of nodes in graph"""
+        """Length of Molecule / number of nodes in graph."""
         return len(self.molecule)
 
     def sort(self, key: Callable[[Molecule], float] | None = None, reverse: bool = False) -> None:
diff --git a/pymatgen/analysis/hhi.py b/src/pymatgen/analysis/hhi.py
similarity index 99%
rename from pymatgen/analysis/hhi.py
rename to src/pymatgen/analysis/hhi.py
index 85708e78366..b893fe3a131 100644
--- a/pymatgen/analysis/hhi.py
+++ b/src/pymatgen/analysis/hhi.py
@@ -14,7 +14,6 @@
 import os
 
 from monty.design_patterns import singleton
-
 from pymatgen.core import Composition, Element
 
 __author__ = "Anubhav Jain"
diff --git a/pymatgen/analysis/hhi_data.csv b/src/pymatgen/analysis/hhi_data.csv
similarity index 100%
rename from pymatgen/analysis/hhi_data.csv
rename to src/pymatgen/analysis/hhi_data.csv
diff --git a/pymatgen/analysis/icsd_bv.yaml b/src/pymatgen/analysis/icsd_bv.yaml
similarity index 100%
rename from pymatgen/analysis/icsd_bv.yaml
rename to src/pymatgen/analysis/icsd_bv.yaml
diff --git a/pymatgen/analysis/interface_reactions.py b/src/pymatgen/analysis/interface_reactions.py
similarity index 99%
rename from pymatgen/analysis/interface_reactions.py
rename to src/pymatgen/analysis/interface_reactions.py
index 39e7a1be81d..908cd538ff0 100644
--- a/pymatgen/analysis/interface_reactions.py
+++ b/src/pymatgen/analysis/interface_reactions.py
@@ -15,7 +15,6 @@
 from monty.json import MSONable
 from pandas import DataFrame
 from plotly.graph_objects import Figure, Scatter
-
 from pymatgen.analysis.phase_diagram import GrandPotentialPhaseDiagram, PhaseDiagram
 from pymatgen.analysis.reaction_calculator import Reaction
 from pymatgen.core.composition import Composition
@@ -571,7 +570,8 @@ def labels(self):
     @property
     def minimum(self):
         """The minimum reaction energy E_min and corresponding mixing ratio x_min
-        as tuple[float, float]: (x_min, E_min)."""
+        as tuple[float, float]: (x_min, E_min).
+        """
         return min(((x, energy) for _, x, energy, _, _ in self.get_kinks()), key=lambda tup: tup[1])
 
     @property
diff --git a/pymatgen/analysis/interfaces/__init__.py b/src/pymatgen/analysis/interfaces/__init__.py
similarity index 100%
rename from pymatgen/analysis/interfaces/__init__.py
rename to src/pymatgen/analysis/interfaces/__init__.py
diff --git a/pymatgen/analysis/interfaces/coherent_interfaces.py b/src/pymatgen/analysis/interfaces/coherent_interfaces.py
similarity index 99%
rename from pymatgen/analysis/interfaces/coherent_interfaces.py
rename to src/pymatgen/analysis/interfaces/coherent_interfaces.py
index 3e145fc5618..e52dab38e04 100644
--- a/pymatgen/analysis/interfaces/coherent_interfaces.py
+++ b/src/pymatgen/analysis/interfaces/coherent_interfaces.py
@@ -7,12 +7,11 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from scipy.linalg import polar
-
 from pymatgen.analysis.elasticity.strain import Deformation
 from pymatgen.analysis.interfaces.zsl import ZSLGenerator, fast_norm
 from pymatgen.core.interface import Interface, label_termination
 from pymatgen.core.surface import SlabGenerator
+from scipy.linalg import polar
 
 if TYPE_CHECKING:
     from collections.abc import Iterator, Sequence
diff --git a/pymatgen/analysis/interfaces/substrate_analyzer.py b/src/pymatgen/analysis/interfaces/substrate_analyzer.py
similarity index 99%
rename from pymatgen/analysis/interfaces/substrate_analyzer.py
rename to src/pymatgen/analysis/interfaces/substrate_analyzer.py
index 4d6f3ecf431..62b2a4a5152 100644
--- a/pymatgen/analysis/interfaces/substrate_analyzer.py
+++ b/src/pymatgen/analysis/interfaces/substrate_analyzer.py
@@ -11,10 +11,9 @@
 
 if TYPE_CHECKING:
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 
 @dataclass
@@ -95,7 +94,7 @@ class SubstrateAnalyzer(ZSLGenerator):
     """
 
     def __init__(self, film_max_miller=1, substrate_max_miller=1, **kwargs):
-        """Initialize the substrate analyzer
+        """Initialize the substrate analyzer.
 
         Args:
             zslgen (ZSLGenerator): Defaults to a ZSLGenerator with standard
diff --git a/pymatgen/analysis/interfaces/zsl.py b/src/pymatgen/analysis/interfaces/zsl.py
similarity index 98%
rename from pymatgen/analysis/interfaces/zsl.py
rename to src/pymatgen/analysis/interfaces/zsl.py
index 65cebe57058..fdd17dbcdb0 100644
--- a/pymatgen/analysis/interfaces/zsl.py
+++ b/src/pymatgen/analysis/interfaces/zsl.py
@@ -8,7 +8,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.util.due import Doi, due
 from pymatgen.util.numba import njit
 
@@ -91,7 +90,7 @@ def __init__(
     ):
         """
         Initialize a Zur Super Lattice Generator for a specific film and
-            substrate
+            substrate.
 
         Args:
             max_area_ratio_tol(float): Max tolerance on ratio of
@@ -112,7 +111,7 @@ def generate_sl_transformation_sets(self, film_area, substrate_area):
         """Generate transformation sets for film/substrate pair given the
         area of the unit cell area for the film and substrate. The
         transformation sets map the film and substrate unit cells to super
-        lattices with a maximum area
+        lattices with a maximum area.
 
         Args:
             film_area (int): the unit cell area for the film
@@ -183,9 +182,7 @@ def get_equiv_transformations(self, transformation_sets, film_vectors, substrate
                     yield [f, s, f_trans, s_trans]
 
     def __call__(self, film_vectors, substrate_vectors, lowest=False) -> Iterator[ZSLMatch]:
-        """
-        Runs the ZSL algorithm to generate all possible matching
-        """
+        """Runs the ZSL algorithm to generate all possible matching."""
         film_area = vec_area(*film_vectors)
         substrate_area = vec_area(*substrate_vectors)
 
diff --git a/pymatgen/analysis/ionic_radii.json b/src/pymatgen/analysis/ionic_radii.json
similarity index 100%
rename from pymatgen/analysis/ionic_radii.json
rename to src/pymatgen/analysis/ionic_radii.json
diff --git a/pymatgen/analysis/local_env.py b/src/pymatgen/analysis/local_env.py
similarity index 99%
rename from pymatgen/analysis/local_env.py
rename to src/pymatgen/analysis/local_env.py
index 2fc0b90f224..56c5365955e 100644
--- a/pymatgen/analysis/local_env.py
+++ b/src/pymatgen/analysis/local_env.py
@@ -19,13 +19,12 @@
 import numpy as np
 from monty.dev import deprecated, requires
 from monty.serialization import loadfn
-from ruamel.yaml import YAML
-from scipy.spatial import Voronoi
-
 from pymatgen.analysis.bond_valence import BV_PARAMS, BVAnalyzer
 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph
 from pymatgen.analysis.molecule_structure_comparator import CovalentRadius
 from pymatgen.core import Element, IStructure, PeriodicNeighbor, PeriodicSite, Site, Species, Structure
+from ruamel.yaml import YAML
+from scipy.spatial import Voronoi
 
 try:
     from openbabel import openbabel
@@ -35,10 +34,9 @@
 if TYPE_CHECKING:
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.core.composition import SpeciesLike
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 
 __author__ = "Shyue Ping Ong, Geoffroy Hautier, Sai Jayaraman, "
@@ -1243,7 +1241,7 @@ def extend_structure_molecules(self) -> bool:
 
     def get_max_bond_distance(self, el1_sym, el2_sym):
         """
-        Use Jmol algorithm to determine bond length from atomic parameters
+        Use Jmol algorithm to determine bond length from atomic parameters.
 
         Args:
             el1_sym (str): symbol of atom 1
@@ -3762,7 +3760,7 @@ class CrystalNN(NearNeighbors):
     Please note that the default weights have been benchmarked for inorganic crystal structures.
     For MOFs or molecular crystals, weights and cutoffs likely will need to be adapted.
     A starting point could be:
-    CrystalNN(x_diff_weight = 1.5, search_cutoff = 4.5)
+    CrystalNN(x_diff_weight = 1.5, search_cutoff = 4.5).
     """
 
     class NNData(NamedTuple):
@@ -4076,7 +4074,7 @@ def _semicircle_integral(dist_bins, idx):
     @staticmethod
     def transform_to_length(nn_data, length):
         """
-        Given NNData, transforms data to the specified fingerprint length
+        Given NNData, transforms data to the specified fingerprint length.
 
         Args:
             nn_data: (NNData)
diff --git a/pymatgen/analysis/magnetism/__init__.py b/src/pymatgen/analysis/magnetism/__init__.py
similarity index 100%
rename from pymatgen/analysis/magnetism/__init__.py
rename to src/pymatgen/analysis/magnetism/__init__.py
diff --git a/pymatgen/analysis/magnetism/analyzer.py b/src/pymatgen/analysis/magnetism/analyzer.py
similarity index 99%
rename from pymatgen/analysis/magnetism/analyzer.py
rename to src/pymatgen/analysis/magnetism/analyzer.py
index 6c10495630b..59359e773fd 100644
--- a/pymatgen/analysis/magnetism/analyzer.py
+++ b/src/pymatgen/analysis/magnetism/analyzer.py
@@ -13,10 +13,6 @@
 
 import numpy as np
 from monty.serialization import loadfn
-from ruamel.yaml.error import MarkedYAMLError
-from scipy.signal import argrelextrema
-from scipy.stats import gaussian_kde
-
 from pymatgen.core.structure import DummySpecies, Element, Species, Structure
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
@@ -24,6 +20,9 @@
 from pymatgen.transformations.advanced_transformations import MagOrderingTransformation, MagOrderParameterConstraint
 from pymatgen.transformations.standard_transformations import AutoOxiStateDecorationTransformation
 from pymatgen.util.due import Doi, due
+from ruamel.yaml.error import MarkedYAMLError
+from scipy.signal import argrelextrema
+from scipy.stats import gaussian_kde
 
 if TYPE_CHECKING:
     from typing import Any
diff --git a/pymatgen/analysis/magnetism/default_magmoms.yaml b/src/pymatgen/analysis/magnetism/default_magmoms.yaml
similarity index 100%
rename from pymatgen/analysis/magnetism/default_magmoms.yaml
rename to src/pymatgen/analysis/magnetism/default_magmoms.yaml
diff --git a/pymatgen/analysis/magnetism/heisenberg.py b/src/pymatgen/analysis/magnetism/heisenberg.py
similarity index 99%
rename from pymatgen/analysis/magnetism/heisenberg.py
rename to src/pymatgen/analysis/magnetism/heisenberg.py
index 35f4c12f116..ac627f903b1 100644
--- a/pymatgen/analysis/magnetism/heisenberg.py
+++ b/src/pymatgen/analysis/magnetism/heisenberg.py
@@ -15,7 +15,6 @@
 import pandas as pd
 from monty.json import MSONable, jsanitize
 from monty.serialization import dumpfn
-
 from pymatgen.analysis.graphs import StructureGraph
 from pymatgen.analysis.local_env import MinimumDistanceNN
 from pymatgen.analysis.magnetism import CollinearMagneticStructureAnalyzer, Ordering
diff --git a/pymatgen/analysis/magnetism/jahnteller.py b/src/pymatgen/analysis/magnetism/jahnteller.py
similarity index 99%
rename from pymatgen/analysis/magnetism/jahnteller.py
rename to src/pymatgen/analysis/magnetism/jahnteller.py
index dda2d3b4907..90727f19e15 100644
--- a/pymatgen/analysis/magnetism/jahnteller.py
+++ b/src/pymatgen/analysis/magnetism/jahnteller.py
@@ -7,7 +7,6 @@
 from typing import TYPE_CHECKING, Literal, cast
 
 import numpy as np
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.local_env import LocalStructOrderParams, get_neighbors_of_site_with_index
 from pymatgen.core import Species, get_el_sp
diff --git a/pymatgen/analysis/molecule_matcher.py b/src/pymatgen/analysis/molecule_matcher.py
similarity index 99%
rename from pymatgen/analysis/molecule_matcher.py
rename to src/pymatgen/analysis/molecule_matcher.py
index a8da516d5a5..1b779e6898c 100644
--- a/pymatgen/analysis/molecule_matcher.py
+++ b/src/pymatgen/analysis/molecule_matcher.py
@@ -22,14 +22,12 @@
 import numpy as np
 from monty.dev import requires
 from monty.json import MSONable
+from pymatgen.core.structure import Molecule
 from scipy.optimize import linear_sum_assignment
 from scipy.spatial.distance import cdist
 
-from pymatgen.core.structure import Molecule
-
 try:
     from openbabel import openbabel
-
     from pymatgen.io.babel import BabelMolAdaptor
 except ImportError:
     openbabel = BabelMolAdaptor = None  # type: ignore[misc]
diff --git a/pymatgen/analysis/molecule_structure_comparator.py b/src/pymatgen/analysis/molecule_structure_comparator.py
similarity index 99%
rename from pymatgen/analysis/molecule_structure_comparator.py
rename to src/pymatgen/analysis/molecule_structure_comparator.py
index 32d603abd28..28400b65a34 100644
--- a/pymatgen/analysis/molecule_structure_comparator.py
+++ b/src/pymatgen/analysis/molecule_structure_comparator.py
@@ -14,7 +14,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.util.due import Doi, due
 
 if TYPE_CHECKING:
diff --git a/pymatgen/analysis/nmr.py b/src/pymatgen/analysis/nmr.py
similarity index 99%
rename from pymatgen/analysis/nmr.py
rename to src/pymatgen/analysis/nmr.py
index bf16031f028..91a7ccd21d4 100644
--- a/pymatgen/analysis/nmr.py
+++ b/src/pymatgen/analysis/nmr.py
@@ -5,7 +5,6 @@
 from typing import TYPE_CHECKING, NamedTuple
 
 import numpy as np
-
 from pymatgen.core import Site, Species
 from pymatgen.core.tensors import SquareTensor
 from pymatgen.core.units import FloatWithUnit
diff --git a/pymatgen/analysis/op_params.yaml b/src/pymatgen/analysis/op_params.yaml
similarity index 100%
rename from pymatgen/analysis/op_params.yaml
rename to src/pymatgen/analysis/op_params.yaml
diff --git a/pymatgen/analysis/phase_diagram.py b/src/pymatgen/analysis/phase_diagram.py
similarity index 99%
rename from pymatgen/analysis/phase_diagram.py
rename to src/pymatgen/analysis/phase_diagram.py
index 8411ac64da2..b9d99a7ca44 100644
--- a/pymatgen/analysis/phase_diagram.py
+++ b/src/pymatgen/analysis/phase_diagram.py
@@ -21,11 +21,6 @@
 from matplotlib.colors import LinearSegmentedColormap, Normalize
 from matplotlib.font_manager import FontProperties
 from monty.json import MontyDecoder, MSONable
-from scipy import interpolate
-from scipy.optimize import minimize
-from scipy.spatial import ConvexHull
-from tqdm import tqdm
-
 from pymatgen.analysis.reaction_calculator import Reaction, ReactionError
 from pymatgen.core import DummySpecies, Element, get_el_sp
 from pymatgen.core.composition import Composition
@@ -34,6 +29,10 @@
 from pymatgen.util.due import Doi, due
 from pymatgen.util.plotting import pretty_plot
 from pymatgen.util.string import htmlify, latexify
+from scipy import interpolate
+from scipy.optimize import minimize
+from scipy.spatial import ConvexHull
+from tqdm import tqdm
 
 if TYPE_CHECKING:
     from collections.abc import Collection, Iterator, Sequence
diff --git a/pymatgen/analysis/piezo.py b/src/pymatgen/analysis/piezo.py
similarity index 99%
rename from pymatgen/analysis/piezo.py
rename to src/pymatgen/analysis/piezo.py
index 2f168e1eef4..7a5b32ac8d0 100644
--- a/pymatgen/analysis/piezo.py
+++ b/src/pymatgen/analysis/piezo.py
@@ -6,7 +6,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.core.tensors import Tensor
 
 if TYPE_CHECKING:
diff --git a/pymatgen/analysis/piezo_sensitivity.py b/src/pymatgen/analysis/piezo_sensitivity.py
similarity index 99%
rename from pymatgen/analysis/piezo_sensitivity.py
rename to src/pymatgen/analysis/piezo_sensitivity.py
index 0a93140dc15..d5b4f232199 100644
--- a/pymatgen/analysis/piezo_sensitivity.py
+++ b/src/pymatgen/analysis/piezo_sensitivity.py
@@ -7,7 +7,6 @@
 
 import numpy as np
 from monty.dev import requires
-
 from pymatgen.core.tensors import Tensor
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
diff --git a/pymatgen/analysis/pourbaix_diagram.py b/src/pymatgen/analysis/pourbaix_diagram.py
similarity index 99%
rename from pymatgen/analysis/pourbaix_diagram.py
rename to src/pymatgen/analysis/pourbaix_diagram.py
index 55203146f63..dad540db5fb 100644
--- a/pymatgen/analysis/pourbaix_diagram.py
+++ b/src/pymatgen/analysis/pourbaix_diagram.py
@@ -16,9 +16,6 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MSONable
-from scipy.spatial import ConvexHull, HalfspaceIntersection
-from scipy.special import comb
-
 from pymatgen.analysis.phase_diagram import PDEntry, PhaseDiagram
 from pymatgen.analysis.reaction_calculator import Reaction, ReactionError
 from pymatgen.core import Composition, Element
@@ -29,6 +26,8 @@
 from pymatgen.util.due import Doi, due
 from pymatgen.util.plotting import pretty_plot
 from pymatgen.util.string import Stringify
+from scipy.spatial import ConvexHull, HalfspaceIntersection
+from scipy.special import comb
 
 if TYPE_CHECKING:
     from typing import Any
@@ -255,9 +254,7 @@ def __repr__(self):
 
 
 class MultiEntry(PourbaixEntry):
-    """
-    PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams.
-    """
+    """PourbaixEntry-like object for constructing multi-elemental Pourbaix diagrams."""
 
     def __init__(self, entry_list, weights=None):
         """Initialize a MultiEntry.
@@ -778,7 +775,7 @@ def get_pourbaix_domains(pourbaix_entries, limits=None):
         return pourbaix_domains, pourbaix_domain_vertices
 
     def find_stable_entry(self, pH, V):
-        """Find stable entry at a pH,V condition
+        """Find stable entry at a pH,V condition.
 
         Args:
             pH (float): pH to find stable entry
diff --git a/pymatgen/analysis/prototypes.py b/src/pymatgen/analysis/prototypes.py
similarity index 99%
rename from pymatgen/analysis/prototypes.py
rename to src/pymatgen/analysis/prototypes.py
index a9cdf29c70c..6423e53170c 100644
--- a/pymatgen/analysis/prototypes.py
+++ b/src/pymatgen/analysis/prototypes.py
@@ -17,7 +17,6 @@
 from typing import TYPE_CHECKING
 
 from monty.serialization import loadfn
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.util.due import Doi, due
 
diff --git a/pymatgen/analysis/quasiharmonic.py b/src/pymatgen/analysis/quasiharmonic.py
similarity index 99%
rename from pymatgen/analysis/quasiharmonic.py
rename to src/pymatgen/analysis/quasiharmonic.py
index d1c7612fecf..f7b8aa08a05 100644
--- a/pymatgen/analysis/quasiharmonic.py
+++ b/src/pymatgen/analysis/quasiharmonic.py
@@ -15,15 +15,14 @@
 
 import numpy as np
 from monty.dev import deprecated
+from pymatgen.analysis.eos import EOS, PolynomialEOS
+from pymatgen.core.units import FloatWithUnit
+from pymatgen.util.due import Doi, due
 from scipy.constants import physical_constants
 from scipy.integrate import quadrature
 from scipy.misc import derivative
 from scipy.optimize import minimize
 
-from pymatgen.analysis.eos import EOS, PolynomialEOS
-from pymatgen.core.units import FloatWithUnit
-from pymatgen.util.due import Doi, due
-
 __author__ = "Kiran Mathew, Brandon Bocklund"
 __credits__ = "Cormac Toher"
 
diff --git a/pymatgen/analysis/quasirrho.py b/src/pymatgen/analysis/quasirrho.py
similarity index 97%
rename from pymatgen/analysis/quasirrho.py
rename to src/pymatgen/analysis/quasirrho.py
index b7be8bb64c1..5846f19339b 100644
--- a/pymatgen/analysis/quasirrho.py
+++ b/src/pymatgen/analysis/quasirrho.py
@@ -5,7 +5,7 @@
 """
 A module to calculate free energies using the Quasi-Rigid Rotor Harmonic
 Oscillator approximation. Modified from a script by Steven Wheeler.
-See: Grimme, S. Chem. Eur. J. 2012, 18, 9955
+See: Grimme, S. Chem. Eur. J. 2012, 18, 9955.
 """
 
 from __future__ import annotations
@@ -15,16 +15,14 @@
 
 import numpy as np
 import scipy.constants as const
-
 from pymatgen.core.units import kb as kb_ev
 from pymatgen.util.due import Doi, due
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core import Molecule
     from pymatgen.io.gaussian import GaussianOutput
     from pymatgen.io.qchem.outputs import QCOutput
+    from typing_extensions import Self
 
 __author__ = "Alex Epstein"
 __copyright__ = "Copyright 2020, The Materials Project"
@@ -49,7 +47,7 @@
 
 def get_avg_mom_inertia(mol):
     """
-    Calculate the average moment of inertia of a molecule
+    Calculate the average moment of inertia of a molecule.
 
     Args:
         mol (Molecule): Pymatgen Molecule
@@ -137,7 +135,7 @@ def __init__(
     def from_gaussian_output(cls, output: GaussianOutput, **kwargs) -> Self:
         """
         Args:
-            output (GaussianOutput): Pymatgen GaussianOutput object
+            output (GaussianOutput): Pymatgen GaussianOutput object.
 
         Returns:
             QuasiRRHO: QuasiRRHO class instantiated from a Gaussian Output
@@ -152,7 +150,7 @@ def from_gaussian_output(cls, output: GaussianOutput, **kwargs) -> Self:
     def from_qc_output(cls, output: QCOutput, **kwargs) -> Self:
         """
         Args:
-            output (QCOutput): Pymatgen QCOutput object
+            output (QCOutput): Pymatgen QCOutput object.
 
         Returns:
             QuasiRRHO: QuasiRRHO class instantiated from a QChem Output
@@ -175,7 +173,7 @@ def _get_quasirrho_thermo(
         self, mol: Molecule, mult: int, sigma_r: int, frequencies: list[float], elec_energy: float
     ) -> None:
         """
-        Calculate Quasi-RRHO thermochemistry
+        Calculate Quasi-RRHO thermochemistry.
 
         Args:
             mol (Molecule): Pymatgen molecule
diff --git a/pymatgen/analysis/reaction_calculator.py b/src/pymatgen/analysis/reaction_calculator.py
similarity index 99%
rename from pymatgen/analysis/reaction_calculator.py
rename to src/pymatgen/analysis/reaction_calculator.py
index 456e6ea97d9..638e9189318 100644
--- a/pymatgen/analysis/reaction_calculator.py
+++ b/src/pymatgen/analysis/reaction_calculator.py
@@ -10,18 +10,16 @@
 import numpy as np
 from monty.fractions import gcd_float
 from monty.json import MontyDecoder, MSONable
-from uncertainties import ufloat
-
 from pymatgen.core.composition import Composition
 from pymatgen.entries.computed_entries import ComputedEntry
+from uncertainties import ufloat
 
 if TYPE_CHECKING:
     from collections.abc import Mapping
 
-    from typing_extensions import Self
-
     from pymatgen.core import Element, Species
     from pymatgen.util.typing import CompositionLike
+    from typing_extensions import Self
 
 __author__ = "Shyue Ping Ong, Anubhav Jain"
 __copyright__ = "Copyright 2011, The Materials Project"
diff --git a/pymatgen/analysis/solar/__init__.py b/src/pymatgen/analysis/solar/__init__.py
similarity index 100%
rename from pymatgen/analysis/solar/__init__.py
rename to src/pymatgen/analysis/solar/__init__.py
diff --git a/pymatgen/analysis/solar/am1.5G.dat b/src/pymatgen/analysis/solar/am1.5G.dat
similarity index 100%
rename from pymatgen/analysis/solar/am1.5G.dat
rename to src/pymatgen/analysis/solar/am1.5G.dat
diff --git a/pymatgen/analysis/solar/slme.py b/src/pymatgen/analysis/solar/slme.py
similarity index 99%
rename from pymatgen/analysis/solar/slme.py
rename to src/pymatgen/analysis/solar/slme.py
index cc7fdf2dabf..976ef49b701 100644
--- a/pymatgen/analysis/solar/slme.py
+++ b/src/pymatgen/analysis/solar/slme.py
@@ -22,10 +22,9 @@
     from scipy.integrate import simpson
 except ImportError:
     from scipy.integrate import simps as simpson
-from scipy.interpolate import interp1d
-
 from pymatgen.io.vasp.outputs import Vasprun
 from pymatgen.util.due import Doi, due
+from scipy.interpolate import interp1d
 
 due.cite(
     Doi("10.1021/acs.chemmater.9b02166"),
diff --git a/pymatgen/analysis/structure_analyzer.py b/src/pymatgen/analysis/structure_analyzer.py
similarity index 99%
rename from pymatgen/analysis/structure_analyzer.py
rename to src/pymatgen/analysis/structure_analyzer.py
index 45bc60da98d..a044216444a 100644
--- a/pymatgen/analysis/structure_analyzer.py
+++ b/src/pymatgen/analysis/structure_analyzer.py
@@ -10,11 +10,10 @@
 
 import matplotlib.pyplot as plt
 import numpy as np
-from scipy.spatial import Voronoi
-
 from pymatgen.analysis.local_env import JmolNN, VoronoiNN
 from pymatgen.core import Composition, Element, PeriodicSite, Species
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from scipy.spatial import Voronoi
 
 if TYPE_CHECKING:
     from pymatgen.core import Structure
diff --git a/pymatgen/analysis/structure_matcher.py b/src/pymatgen/analysis/structure_matcher.py
similarity index 99%
rename from pymatgen/analysis/structure_matcher.py
rename to src/pymatgen/analysis/structure_matcher.py
index 36bdf43e01f..7a2650bef71 100644
--- a/pymatgen/analysis/structure_matcher.py
+++ b/src/pymatgen/analysis/structure_matcher.py
@@ -8,7 +8,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.core import Composition, Lattice, Structure, get_el_sp
 from pymatgen.optimization.linear_assignment import LinearAssignment
 from pymatgen.util.coord import lattice_points_in_supercell
@@ -18,9 +17,8 @@
     from collections.abc import Mapping, Sequence
     from typing import Literal
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import SpeciesLike
+    from typing_extensions import Self
 
 __author__ = "William Davidson Richards, Stephen Dacek, Shyue Ping Ong"
 __copyright__ = "Copyright 2011, The Materials Project"
@@ -81,7 +79,7 @@ def get_hash(self, composition):
     def from_dict(cls, dct: dict) -> Self:
         """
         Args:
-            dct (dict): Dict representation
+            dct (dict): Dict representation.
 
         Returns:
             Comparator.
@@ -100,7 +98,7 @@ def from_dict(cls, dct: dict) -> Self:
         raise ValueError("Invalid Comparator dict")
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
@@ -834,7 +832,7 @@ def s_hash(s):
         return all_groups
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "version": __version__,
             "@module": type(self).__module__,
@@ -855,7 +853,7 @@ def as_dict(self):
     def from_dict(cls, dct: dict) -> Self:
         """
         Args:
-            dct (dict): Dict representation
+            dct (dict): Dict representation.
 
         Returns:
             StructureMatcher
diff --git a/pymatgen/analysis/structure_prediction/DLS_bond_params.yaml b/src/pymatgen/analysis/structure_prediction/DLS_bond_params.yaml
similarity index 100%
rename from pymatgen/analysis/structure_prediction/DLS_bond_params.yaml
rename to src/pymatgen/analysis/structure_prediction/DLS_bond_params.yaml
diff --git a/pymatgen/analysis/structure_prediction/__init__.py b/src/pymatgen/analysis/structure_prediction/__init__.py
similarity index 100%
rename from pymatgen/analysis/structure_prediction/__init__.py
rename to src/pymatgen/analysis/structure_prediction/__init__.py
diff --git a/pymatgen/analysis/structure_prediction/data/lambda.json b/src/pymatgen/analysis/structure_prediction/data/lambda.json
similarity index 100%
rename from pymatgen/analysis/structure_prediction/data/lambda.json
rename to src/pymatgen/analysis/structure_prediction/data/lambda.json
diff --git a/pymatgen/analysis/structure_prediction/data/pair_correlation.json b/src/pymatgen/analysis/structure_prediction/data/pair_correlation.json
similarity index 100%
rename from pymatgen/analysis/structure_prediction/data/pair_correlation.json
rename to src/pymatgen/analysis/structure_prediction/data/pair_correlation.json
diff --git a/pymatgen/analysis/structure_prediction/dopant_predictor.py b/src/pymatgen/analysis/structure_prediction/dopant_predictor.py
similarity index 99%
rename from pymatgen/analysis/structure_prediction/dopant_predictor.py
rename to src/pymatgen/analysis/structure_prediction/dopant_predictor.py
index e21603e13ee..dcc750ec9f3 100644
--- a/pymatgen/analysis/structure_prediction/dopant_predictor.py
+++ b/src/pymatgen/analysis/structure_prediction/dopant_predictor.py
@@ -5,7 +5,6 @@
 import warnings
 
 import numpy as np
-
 from pymatgen.analysis.structure_prediction.substitution_probability import SubstitutionPredictor
 from pymatgen.core import Element, Species
 
diff --git a/pymatgen/analysis/structure_prediction/substitution_probability.py b/src/pymatgen/analysis/structure_prediction/substitution_probability.py
similarity index 99%
rename from pymatgen/analysis/structure_prediction/substitution_probability.py
rename to src/pymatgen/analysis/structure_prediction/substitution_probability.py
index bcdcd8598e5..75720ce9419 100644
--- a/pymatgen/analysis/structure_prediction/substitution_probability.py
+++ b/src/pymatgen/analysis/structure_prediction/substitution_probability.py
@@ -1,6 +1,4 @@
-"""
-This module provides classes for representing species substitution probabilities.
-"""
+"""This module provides classes for representing species substitution probabilities."""
 
 from __future__ import annotations
 
@@ -15,7 +13,6 @@
 from typing import TYPE_CHECKING
 
 from monty.design_patterns import cached_class
-
 from pymatgen.core import Species, get_el_sp
 from pymatgen.util.due import Doi, due
 
diff --git a/pymatgen/analysis/structure_prediction/substitutor.py b/src/pymatgen/analysis/structure_prediction/substitutor.py
similarity index 99%
rename from pymatgen/analysis/structure_prediction/substitutor.py
rename to src/pymatgen/analysis/structure_prediction/substitutor.py
index 2921355d637..c36df98f030 100644
--- a/pymatgen/analysis/structure_prediction/substitutor.py
+++ b/src/pymatgen/analysis/structure_prediction/substitutor.py
@@ -9,7 +9,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.alchemy.filters import RemoveDuplicatesFilter, RemoveExistingFilter
 from pymatgen.alchemy.materials import TransformedStructure
 from pymatgen.alchemy.transmuters import StandardTransmuter
diff --git a/pymatgen/analysis/structure_prediction/volume_predictor.py b/src/pymatgen/analysis/structure_prediction/volume_predictor.py
similarity index 99%
rename from pymatgen/analysis/structure_prediction/volume_predictor.py
rename to src/pymatgen/analysis/structure_prediction/volume_predictor.py
index dd749e8416a..5ce74b652f4 100644
--- a/pymatgen/analysis/structure_prediction/volume_predictor.py
+++ b/src/pymatgen/analysis/structure_prediction/volume_predictor.py
@@ -7,7 +7,6 @@
 
 import numpy as np
 from monty.serialization import loadfn
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Structure
diff --git a/pymatgen/analysis/surface_analysis.py b/src/pymatgen/analysis/surface_analysis.py
similarity index 99%
rename from pymatgen/analysis/surface_analysis.py
rename to src/pymatgen/analysis/surface_analysis.py
index 752e9da35fb..f395f90afd0 100644
--- a/pymatgen/analysis/surface_analysis.py
+++ b/src/pymatgen/analysis/surface_analysis.py
@@ -20,7 +20,7 @@
         Computational Materials, 3(1), 14.
         https://doi.org/10.1038/s41524-017-0017-z
 
-TODO:
+Todo:
 - Still assumes individual elements have their own chempots
     in a molecular adsorbate instead of considering a single
     chempot for a single molecular adsorbate. E.g. for an OH
@@ -42,9 +42,6 @@
 
 import matplotlib.pyplot as plt
 import numpy as np
-from sympy import Symbol
-from sympy.solvers import linsolve, solve
-
 from pymatgen.analysis.wulff import WulffShape
 from pymatgen.core import Structure
 from pymatgen.core.composition import Composition
@@ -54,11 +51,12 @@
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.due import Doi, due
 from pymatgen.util.plotting import pretty_plot
+from sympy import Symbol
+from sympy.solvers import linsolve, solve
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 EV_PER_ANG2_TO_JOULES_PER_M2 = 16.0217656
 
@@ -1465,7 +1463,7 @@ def get_locpot_along_slab_plot(self, label_energies=True, plt=None, label_fontsi
 
     def get_labels(self, plt, label_fontsize=10):
         """
-        Handles the optional labelling of the plot with relevant quantities
+        Handles the optional labelling of the plot with relevant quantities.
 
         Args:
             plt (plt): Plot of the locpot vs c axis
diff --git a/pymatgen/analysis/thermochemistry.py b/src/pymatgen/analysis/thermochemistry.py
similarity index 100%
rename from pymatgen/analysis/thermochemistry.py
rename to src/pymatgen/analysis/thermochemistry.py
diff --git a/pymatgen/analysis/topological/__init__.py b/src/pymatgen/analysis/topological/__init__.py
similarity index 100%
rename from pymatgen/analysis/topological/__init__.py
rename to src/pymatgen/analysis/topological/__init__.py
diff --git a/pymatgen/analysis/topological/spillage.py b/src/pymatgen/analysis/topological/spillage.py
similarity index 99%
rename from pymatgen/analysis/topological/spillage.py
rename to src/pymatgen/analysis/topological/spillage.py
index d0da47ccfe1..e088b98553b 100644
--- a/pymatgen/analysis/topological/spillage.py
+++ b/src/pymatgen/analysis/topological/spillage.py
@@ -8,7 +8,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.io.vasp.outputs import Wavecar
 
 
diff --git a/pymatgen/analysis/transition_state.py b/src/pymatgen/analysis/transition_state.py
similarity index 99%
rename from pymatgen/analysis/transition_state.py
rename to src/pymatgen/analysis/transition_state.py
index 5dbbe1fbb54..e7c6d9b2924 100644
--- a/pymatgen/analysis/transition_state.py
+++ b/src/pymatgen/analysis/transition_state.py
@@ -15,12 +15,11 @@
 import matplotlib.pyplot as plt
 import numpy as np
 from monty.json import MSONable, jsanitize
-from scipy.interpolate import CubicSpline
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Structure
 from pymatgen.io.vasp import Outcar
 from pymatgen.util.plotting import pretty_plot
+from scipy.interpolate import CubicSpline
 
 if TYPE_CHECKING:
     from typing_extensions import Self
diff --git a/pymatgen/analysis/vesta_cutoffs.yaml b/src/pymatgen/analysis/vesta_cutoffs.yaml
similarity index 100%
rename from pymatgen/analysis/vesta_cutoffs.yaml
rename to src/pymatgen/analysis/vesta_cutoffs.yaml
diff --git a/pymatgen/analysis/wulff.py b/src/pymatgen/analysis/wulff.py
similarity index 99%
rename from pymatgen/analysis/wulff.py
rename to src/pymatgen/analysis/wulff.py
index d5365068fe8..fa1947145dc 100644
--- a/pymatgen/analysis/wulff.py
+++ b/src/pymatgen/analysis/wulff.py
@@ -25,11 +25,10 @@
 import matplotlib.pyplot as plt
 import numpy as np
 import plotly.graph_objects as go
-from scipy.spatial import ConvexHull
-
 from pymatgen.core.structure import Structure
 from pymatgen.util.coord import get_angle
 from pymatgen.util.string import unicodeify_spacegroup
+from scipy.spatial import ConvexHull
 
 if TYPE_CHECKING:
     from pymatgen.core.lattice import Lattice
@@ -46,7 +45,7 @@
 
 def hkl_tuple_to_str(hkl):
     """
-    Prepare for display on plots "(hkl)" for surfaces
+    Prepare for display on plots "(hkl)" for surfaces.
 
     Args:
         hkl: in the form of [h, k, l] or (h, k, l).
@@ -268,7 +267,6 @@ def _get_colors(self, color_set, alpha, off_color, custom_colors=None):
         Returns:
             tuple: color_list, color_proxy, color_proxy_on_wulff, miller_on_wulff, e_surf_on_wulff_list
         """
-
         color_list = [off_color] * len(self.hkl_list)
         color_proxy_on_wulff = []
         miller_on_wulff = []
diff --git a/pymatgen/analysis/xas/__init__.py b/src/pymatgen/analysis/xas/__init__.py
similarity index 100%
rename from pymatgen/analysis/xas/__init__.py
rename to src/pymatgen/analysis/xas/__init__.py
diff --git a/pymatgen/analysis/xas/spectrum.py b/src/pymatgen/analysis/xas/spectrum.py
similarity index 99%
rename from pymatgen/analysis/xas/spectrum.py
rename to src/pymatgen/analysis/xas/spectrum.py
index 007c4596642..97af8b85282 100644
--- a/pymatgen/analysis/xas/spectrum.py
+++ b/src/pymatgen/analysis/xas/spectrum.py
@@ -7,11 +7,10 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-from scipy.interpolate import interp1d
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from scipy.interpolate import interp1d
 
 if TYPE_CHECKING:
     from typing import Literal
diff --git a/pymatgen/analysis/xps.py b/src/pymatgen/analysis/xps.py
similarity index 99%
rename from pymatgen/analysis/xps.py
rename to src/pymatgen/analysis/xps.py
index 1aca37a1eee..4e9acff9540 100644
--- a/pymatgen/analysis/xps.py
+++ b/src/pymatgen/analysis/xps.py
@@ -25,15 +25,13 @@
 
 import numpy as np
 import pandas as pd
-
 from pymatgen.core import Element
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.util.due import Doi, due
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.electronic_structure.dos import CompleteDos
+    from typing_extensions import Self
 
 
 due.cite(
diff --git a/pymatgen/apps/__init__.py b/src/pymatgen/apps/__init__.py
similarity index 100%
rename from pymatgen/apps/__init__.py
rename to src/pymatgen/apps/__init__.py
diff --git a/pymatgen/apps/battery/__init__.py b/src/pymatgen/apps/battery/__init__.py
similarity index 100%
rename from pymatgen/apps/battery/__init__.py
rename to src/pymatgen/apps/battery/__init__.py
diff --git a/pymatgen/apps/battery/analyzer.py b/src/pymatgen/apps/battery/analyzer.py
similarity index 99%
rename from pymatgen/apps/battery/analyzer.py
rename to src/pymatgen/apps/battery/analyzer.py
index 2543b44da92..3d08e147c35 100644
--- a/pymatgen/apps/battery/analyzer.py
+++ b/src/pymatgen/apps/battery/analyzer.py
@@ -6,7 +6,6 @@
 from collections import defaultdict
 
 import scipy.constants as const
-
 from pymatgen.core import Composition, Element, Species
 
 __author__ = "Anubhav Jain"
diff --git a/pymatgen/apps/battery/battery_abc.py b/src/pymatgen/apps/battery/battery_abc.py
similarity index 99%
rename from pymatgen/apps/battery/battery_abc.py
rename to src/pymatgen/apps/battery/battery_abc.py
index 78f4d984498..8465f85445f 100644
--- a/pymatgen/apps/battery/battery_abc.py
+++ b/src/pymatgen/apps/battery/battery_abc.py
@@ -12,9 +12,8 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-from scipy.constants import N_A
-
 from pymatgen.core import Composition, Element
+from scipy.constants import N_A
 
 if TYPE_CHECKING:
     from pymatgen.entries.computed_entries import ComputedEntry
diff --git a/pymatgen/apps/battery/conversion_battery.py b/src/pymatgen/apps/battery/conversion_battery.py
similarity index 99%
rename from pymatgen/apps/battery/conversion_battery.py
rename to src/pymatgen/apps/battery/conversion_battery.py
index b84da63efd6..ee274bcd40d 100644
--- a/pymatgen/apps/battery/conversion_battery.py
+++ b/src/pymatgen/apps/battery/conversion_battery.py
@@ -5,20 +5,18 @@
 from dataclasses import dataclass
 from typing import TYPE_CHECKING
 
-from scipy.constants import N_A
-
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.reaction_calculator import BalancedReaction
 from pymatgen.apps.battery.battery_abc import AbstractElectrode, AbstractVoltagePair
 from pymatgen.core import Composition, Element
 from pymatgen.core.units import Charge, Time
+from scipy.constants import N_A
 
 if TYPE_CHECKING:
     from collections.abc import Iterable
 
-    from typing_extensions import Self
-
     from pymatgen.entries.computed_entries import ComputedEntry
+    from typing_extensions import Self
 
 
 @dataclass
diff --git a/pymatgen/apps/battery/insertion_battery.py b/src/pymatgen/apps/battery/insertion_battery.py
similarity index 99%
rename from pymatgen/apps/battery/insertion_battery.py
rename to src/pymatgen/apps/battery/insertion_battery.py
index 76631f53368..5f073fbc916 100644
--- a/pymatgen/apps/battery/insertion_battery.py
+++ b/src/pymatgen/apps/battery/insertion_battery.py
@@ -9,13 +9,12 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MontyDecoder
-from scipy.constants import N_A
-
 from pymatgen.analysis.phase_diagram import PDEntry, PhaseDiagram
 from pymatgen.apps.battery.battery_abc import AbstractElectrode, AbstractVoltagePair
 from pymatgen.core import Composition, Element
 from pymatgen.core.units import Charge, Time
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
+from scipy.constants import N_A
 
 if TYPE_CHECKING:
     from collections.abc import Iterable
diff --git a/pymatgen/apps/battery/plotter.py b/src/pymatgen/apps/battery/plotter.py
similarity index 99%
rename from pymatgen/apps/battery/plotter.py
rename to src/pymatgen/apps/battery/plotter.py
index f8725ef25e6..150f413784b 100644
--- a/pymatgen/apps/battery/plotter.py
+++ b/src/pymatgen/apps/battery/plotter.py
@@ -6,7 +6,6 @@
 
 import matplotlib.pyplot as plt
 import plotly.graph_objects as go
-
 from pymatgen.util.plotting import pretty_plot
 
 if TYPE_CHECKING:
diff --git a/pymatgen/apps/borg/__init__.py b/src/pymatgen/apps/borg/__init__.py
similarity index 100%
rename from pymatgen/apps/borg/__init__.py
rename to src/pymatgen/apps/borg/__init__.py
diff --git a/pymatgen/apps/borg/hive.py b/src/pymatgen/apps/borg/hive.py
similarity index 99%
rename from pymatgen/apps/borg/hive.py
rename to src/pymatgen/apps/borg/hive.py
index a90380d0dee..87aaeeb2500 100644
--- a/pymatgen/apps/borg/hive.py
+++ b/src/pymatgen/apps/borg/hive.py
@@ -12,7 +12,6 @@
 
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
 from pymatgen.io.gaussian import GaussianOutput
 from pymatgen.io.vasp.inputs import Incar, Poscar, Potcar
diff --git a/pymatgen/apps/borg/queen.py b/src/pymatgen/apps/borg/queen.py
similarity index 100%
rename from pymatgen/apps/borg/queen.py
rename to src/pymatgen/apps/borg/queen.py
diff --git a/pymatgen/cli/__init__.py b/src/pymatgen/cli/__init__.py
similarity index 100%
rename from pymatgen/cli/__init__.py
rename to src/pymatgen/cli/__init__.py
diff --git a/pymatgen/cli/feff_plot_cross_section.py b/src/pymatgen/cli/feff_plot_cross_section.py
similarity index 99%
rename from pymatgen/cli/feff_plot_cross_section.py
rename to src/pymatgen/cli/feff_plot_cross_section.py
index a9a59f3a650..2bf9d89fe23 100755
--- a/pymatgen/cli/feff_plot_cross_section.py
+++ b/src/pymatgen/cli/feff_plot_cross_section.py
@@ -7,7 +7,6 @@
 import argparse
 
 import matplotlib.pyplot as plt
-
 from pymatgen.io.feff.outputs import Xmu
 from pymatgen.util.plotting import pretty_plot
 
diff --git a/pymatgen/cli/feff_plot_dos.py b/src/pymatgen/cli/feff_plot_dos.py
similarity index 100%
rename from pymatgen/cli/feff_plot_dos.py
rename to src/pymatgen/cli/feff_plot_dos.py
diff --git a/pymatgen/cli/get_environment.py b/src/pymatgen/cli/get_environment.py
similarity index 100%
rename from pymatgen/cli/get_environment.py
rename to src/pymatgen/cli/get_environment.py
diff --git a/pymatgen/cli/pmg.py b/src/pymatgen/cli/pmg.py
similarity index 99%
rename from pymatgen/cli/pmg.py
rename to src/pymatgen/cli/pmg.py
index 491d4ab2c11..1ee6a93ed7e 100755
--- a/pymatgen/cli/pmg.py
+++ b/src/pymatgen/cli/pmg.py
@@ -7,8 +7,6 @@
 import argparse
 import itertools
 
-from tabulate import tabulate, tabulate_formats
-
 from pymatgen.cli.pmg_analyze import analyze
 from pymatgen.cli.pmg_config import configure_pmg
 from pymatgen.cli.pmg_plot import plot
@@ -17,6 +15,7 @@
 from pymatgen.core import SETTINGS
 from pymatgen.core.structure import Structure
 from pymatgen.io.vasp import Incar, Potcar
+from tabulate import tabulate, tabulate_formats
 
 
 def parse_view(args):
diff --git a/pymatgen/cli/pmg_analyze.py b/src/pymatgen/cli/pmg_analyze.py
similarity index 99%
rename from pymatgen/cli/pmg_analyze.py
rename to src/pymatgen/cli/pmg_analyze.py
index c12ef4186ef..4db3fbcb2f6 100644
--- a/pymatgen/cli/pmg_analyze.py
+++ b/src/pymatgen/cli/pmg_analyze.py
@@ -7,11 +7,10 @@
 import os
 import re
 
-from tabulate import tabulate
-
 from pymatgen.apps.borg.hive import SimpleVaspToComputedEntryDrone, VaspToComputedEntryDrone
 from pymatgen.apps.borg.queen import BorgQueen
 from pymatgen.io.vasp import Outcar
+from tabulate import tabulate
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/pymatgen/cli/pmg_config.py b/src/pymatgen/cli/pmg_config.py
similarity index 99%
rename from pymatgen/cli/pmg_config.py
rename to src/pymatgen/cli/pmg_config.py
index d8253983e19..8a0f4a04317 100755
--- a/pymatgen/cli/pmg_config.py
+++ b/src/pymatgen/cli/pmg_config.py
@@ -13,11 +13,10 @@
 
 from monty.json import jsanitize
 from monty.serialization import dumpfn, loadfn
-from ruamel import yaml
-
 from pymatgen.core import OLD_SETTINGS_FILE, SETTINGS_FILE, Element
 from pymatgen.io.cp2k.inputs import GaussianTypeOrbitalBasisSet, GthPotential
 from pymatgen.io.cp2k.utils import chunk
+from ruamel import yaml
 
 if TYPE_CHECKING:
     from argparse import Namespace
diff --git a/pymatgen/cli/pmg_plot.py b/src/pymatgen/cli/pmg_plot.py
similarity index 99%
rename from pymatgen/cli/pmg_plot.py
rename to src/pymatgen/cli/pmg_plot.py
index 89d0fa269ae..56e7d629660 100755
--- a/pymatgen/cli/pmg_plot.py
+++ b/src/pymatgen/cli/pmg_plot.py
@@ -5,7 +5,6 @@
 from __future__ import annotations
 
 import matplotlib.pyplot as plt
-
 from pymatgen.analysis.diffraction.xrd import XRDCalculator
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.plotter import DosPlotter
diff --git a/pymatgen/cli/pmg_potcar.py b/src/pymatgen/cli/pmg_potcar.py
similarity index 100%
rename from pymatgen/cli/pmg_potcar.py
rename to src/pymatgen/cli/pmg_potcar.py
diff --git a/pymatgen/cli/pmg_structure.py b/src/pymatgen/cli/pmg_structure.py
similarity index 99%
rename from pymatgen/cli/pmg_structure.py
rename to src/pymatgen/cli/pmg_structure.py
index 3f85040fede..b8046b699ce 100755
--- a/pymatgen/cli/pmg_structure.py
+++ b/src/pymatgen/cli/pmg_structure.py
@@ -4,11 +4,10 @@
 
 from __future__ import annotations
 
-from tabulate import tabulate
-
 from pymatgen.analysis.structure_matcher import ElementComparator, StructureMatcher
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from tabulate import tabulate
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/pymatgen/command_line/OxideTersoffPotentials b/src/pymatgen/command_line/OxideTersoffPotentials
similarity index 100%
rename from pymatgen/command_line/OxideTersoffPotentials
rename to src/pymatgen/command_line/OxideTersoffPotentials
diff --git a/pymatgen/command_line/__init__.py b/src/pymatgen/command_line/__init__.py
similarity index 100%
rename from pymatgen/command_line/__init__.py
rename to src/pymatgen/command_line/__init__.py
diff --git a/pymatgen/command_line/bader_caller.py b/src/pymatgen/command_line/bader_caller.py
similarity index 99%
rename from pymatgen/command_line/bader_caller.py
rename to src/pymatgen/command_line/bader_caller.py
index dbbb743acc9..c85baf861ed 100644
--- a/pymatgen/command_line/bader_caller.py
+++ b/src/pymatgen/command_line/bader_caller.py
@@ -27,7 +27,6 @@
 from monty.dev import deprecated
 from monty.shutil import decompress_file
 from monty.tempfile import ScratchDir
-
 from pymatgen.io.common import VolumetricData
 from pymatgen.io.vasp.inputs import Potcar
 from pymatgen.io.vasp.outputs import Chgcar
@@ -35,9 +34,8 @@
 if TYPE_CHECKING:
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 __author__ = "shyuepingong"
 __version__ = "0.1"
diff --git a/pymatgen/command_line/bush.lib b/src/pymatgen/command_line/bush.lib
similarity index 100%
rename from pymatgen/command_line/bush.lib
rename to src/pymatgen/command_line/bush.lib
diff --git a/pymatgen/command_line/chargemol_caller.py b/src/pymatgen/command_line/chargemol_caller.py
similarity index 99%
rename from pymatgen/command_line/chargemol_caller.py
rename to src/pymatgen/command_line/chargemol_caller.py
index d9b17a27404..a22e4b345a0 100644
--- a/pymatgen/command_line/chargemol_caller.py
+++ b/src/pymatgen/command_line/chargemol_caller.py
@@ -51,7 +51,6 @@
 
 import numpy as np
 from monty.tempfile import ScratchDir
-
 from pymatgen.core import Element
 from pymatgen.io.vasp.inputs import Potcar
 from pymatgen.io.vasp.outputs import Chgcar
diff --git a/pymatgen/command_line/critic2_caller.py b/src/pymatgen/command_line/critic2_caller.py
similarity index 99%
rename from pymatgen/command_line/critic2_caller.py
rename to src/pymatgen/command_line/critic2_caller.py
index 4f6261afe3e..9855345d7ff 100644
--- a/pymatgen/command_line/critic2_caller.py
+++ b/src/pymatgen/command_line/critic2_caller.py
@@ -52,18 +52,16 @@
 from monty.json import MSONable
 from monty.serialization import loadfn
 from monty.tempfile import ScratchDir
-from scipy.spatial import KDTree
-
 from pymatgen.analysis.graphs import StructureGraph
 from pymatgen.core import DummySpecies
 from pymatgen.io.vasp.inputs import Potcar
 from pymatgen.io.vasp.outputs import Chgcar, VolumetricData
 from pymatgen.util.due import Doi, due
+from scipy.spatial import KDTree
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 logging.basicConfig(level=logging.INFO)
 logger = logging.getLogger(__name__)
diff --git a/pymatgen/command_line/enumlib_caller.py b/src/pymatgen/command_line/enumlib_caller.py
similarity index 99%
rename from pymatgen/command_line/enumlib_caller.py
rename to src/pymatgen/command_line/enumlib_caller.py
index bdae0256e0e..619060b8386 100644
--- a/pymatgen/command_line/enumlib_caller.py
+++ b/src/pymatgen/command_line/enumlib_caller.py
@@ -39,7 +39,6 @@
 from monty.dev import requires
 from monty.fractions import lcm
 from monty.tempfile import ScratchDir
-
 from pymatgen.core import DummySpecies, PeriodicSite, Structure
 from pymatgen.io.vasp.inputs import Poscar
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
diff --git a/pymatgen/command_line/gulp_caller.py b/src/pymatgen/command_line/gulp_caller.py
similarity index 99%
rename from pymatgen/command_line/gulp_caller.py
rename to src/pymatgen/command_line/gulp_caller.py
index b13912f2433..fa3e250b99a 100644
--- a/pymatgen/command_line/gulp_caller.py
+++ b/src/pymatgen/command_line/gulp_caller.py
@@ -10,7 +10,6 @@
 import subprocess
 
 from monty.tempfile import ScratchDir
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.core import Element, Lattice, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
diff --git a/pymatgen/command_line/lewis.lib b/src/pymatgen/command_line/lewis.lib
similarity index 100%
rename from pymatgen/command_line/lewis.lib
rename to src/pymatgen/command_line/lewis.lib
diff --git a/pymatgen/command_line/mcsqs_caller.py b/src/pymatgen/command_line/mcsqs_caller.py
similarity index 99%
rename from pymatgen/command_line/mcsqs_caller.py
rename to src/pymatgen/command_line/mcsqs_caller.py
index dd1cca70b1c..980f04e2f13 100644
--- a/pymatgen/command_line/mcsqs_caller.py
+++ b/src/pymatgen/command_line/mcsqs_caller.py
@@ -13,7 +13,6 @@
 from typing import TYPE_CHECKING, NamedTuple
 
 from monty.dev import requires
-
 from pymatgen.core.structure import Structure
 
 if TYPE_CHECKING:
diff --git a/pymatgen/command_line/vampire_caller.py b/src/pymatgen/command_line/vampire_caller.py
similarity index 99%
rename from pymatgen/command_line/vampire_caller.py
rename to src/pymatgen/command_line/vampire_caller.py
index 8709088514d..44aa50c3895 100644
--- a/pymatgen/command_line/vampire_caller.py
+++ b/src/pymatgen/command_line/vampire_caller.py
@@ -21,7 +21,6 @@
 import pandas as pd
 from monty.dev import requires
 from monty.json import MSONable
-
 from pymatgen.analysis.magnetism.heisenberg import HeisenbergMapper
 
 __author__ = "ncfrey"
diff --git a/pymatgen/core/__init__.py b/src/pymatgen/core/__init__.py
similarity index 99%
rename from pymatgen/core/__init__.py
rename to src/pymatgen/core/__init__.py
index 2459aa7e534..6c21a72bbb3 100644
--- a/pymatgen/core/__init__.py
+++ b/src/pymatgen/core/__init__.py
@@ -7,8 +7,6 @@
 from importlib.metadata import PackageNotFoundError, version
 from typing import Any
 
-from ruamel.yaml import YAML
-
 from pymatgen.core.composition import Composition
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import SymmOp
@@ -16,6 +14,7 @@
 from pymatgen.core.sites import PeriodicSite, Site
 from pymatgen.core.structure import IMolecule, IStructure, Molecule, PeriodicNeighbor, SiteCollection, Structure
 from pymatgen.core.units import ArrayWithUnit, FloatWithUnit, Unit
+from ruamel.yaml import YAML
 
 __author__ = "Pymatgen Development Team"
 __email__ = "pymatgen@googlegroups.com"
diff --git a/pymatgen/core/bond_lengths.json b/src/pymatgen/core/bond_lengths.json
similarity index 100%
rename from pymatgen/core/bond_lengths.json
rename to src/pymatgen/core/bond_lengths.json
diff --git a/pymatgen/core/bonds.py b/src/pymatgen/core/bonds.py
similarity index 100%
rename from pymatgen/core/bonds.py
rename to src/pymatgen/core/bonds.py
diff --git a/pymatgen/core/composition.py b/src/pymatgen/core/composition.py
similarity index 99%
rename from pymatgen/core/composition.py
rename to src/pymatgen/core/composition.py
index a387dafd12c..8eaa6a5400d 100644
--- a/pymatgen/core/composition.py
+++ b/src/pymatgen/core/composition.py
@@ -18,7 +18,6 @@
 from monty.fractions import gcd, gcd_float
 from monty.json import MSONable
 from monty.serialization import loadfn
-
 from pymatgen.core.periodic_table import DummySpecies, Element, ElementType, Species, get_el_sp
 from pymatgen.core.units import Mass
 from pymatgen.util.string import Stringify, formula_double_format
@@ -27,9 +26,8 @@
     from collections.abc import Generator, Iterator
     from typing import Any, ClassVar
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import SpeciesLike
+    from typing_extensions import Self
 
 module_dir = os.path.dirname(os.path.abspath(__file__))
 
diff --git a/pymatgen/core/func_groups.json b/src/pymatgen/core/func_groups.json
similarity index 100%
rename from pymatgen/core/func_groups.json
rename to src/pymatgen/core/func_groups.json
diff --git a/pymatgen/core/interface.py b/src/pymatgen/core/interface.py
similarity index 99%
rename from pymatgen/core/interface.py
rename to src/pymatgen/core/interface.py
index badc0d6bfc6..43ce5210d7e 100644
--- a/pymatgen/core/interface.py
+++ b/src/pymatgen/core/interface.py
@@ -15,9 +15,6 @@
 import numpy as np
 from monty.fractions import lcm
 from numpy.testing import assert_allclose
-from scipy.cluster.hierarchy import fcluster, linkage
-from scipy.spatial.distance import squareform
-
 from pymatgen.analysis.adsorption import AdsorbateSiteFinder
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.sites import PeriodicSite, Site
@@ -25,16 +22,17 @@
 from pymatgen.core.surface import Slab
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.typing import Tuple3Ints
+from scipy.cluster.hierarchy import fcluster, linkage
+from scipy.spatial.distance import squareform
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any, Callable
 
     from numpy.typing import ArrayLike, NDArray
-    from typing_extensions import Self
-
     from pymatgen.core import Element
     from pymatgen.util.typing import CompositionLike, Matrix3D, MillerIndex, Tuple3Floats, Vector3D
+    from typing_extensions import Self
 
 Tuple4Ints = tuple[int, int, int, int]
 logger = logging.getLogger(__name__)
diff --git a/pymatgen/core/ion.py b/src/pymatgen/core/ion.py
similarity index 99%
rename from pymatgen/core/ion.py
rename to src/pymatgen/core/ion.py
index ec246d1ca34..c3d7cf3271c 100644
--- a/pymatgen/core/ion.py
+++ b/src/pymatgen/core/ion.py
@@ -7,7 +7,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.core.composition import Composition, reduce_formula
 from pymatgen.util.string import Stringify, charge_string, formula_double_format
 
diff --git a/pymatgen/core/lattice.py b/src/pymatgen/core/lattice.py
similarity index 99%
rename from pymatgen/core/lattice.py
rename to src/pymatgen/core/lattice.py
index 5448c09813a..89f28628e6d 100644
--- a/pymatgen/core/lattice.py
+++ b/src/pymatgen/core/lattice.py
@@ -16,19 +16,17 @@
 import numpy as np
 from monty.dev import deprecated
 from monty.json import MSONable
-from scipy.spatial import Voronoi
-
 from pymatgen.util.coord import pbc_shortest_vectors
 from pymatgen.util.due import Doi, due
+from scipy.spatial import Voronoi
 
 if TYPE_CHECKING:
     from collections.abc import Iterator
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.operations import SymmOp
     from pymatgen.util.typing import MillerIndex, PbcLike, Vector3D
+    from typing_extensions import Self
 
 __author__ = "Shyue Ping Ong, Michael Kocher"
 __copyright__ = "Copyright 2011, The Materials Project"
diff --git a/pymatgen/core/libxc_docs.json b/src/pymatgen/core/libxc_docs.json
similarity index 100%
rename from pymatgen/core/libxc_docs.json
rename to src/pymatgen/core/libxc_docs.json
diff --git a/pymatgen/core/libxcfunc.py b/src/pymatgen/core/libxcfunc.py
similarity index 100%
rename from pymatgen/core/libxcfunc.py
rename to src/pymatgen/core/libxcfunc.py
diff --git a/pymatgen/core/molecular_orbitals.py b/src/pymatgen/core/molecular_orbitals.py
similarity index 100%
rename from pymatgen/core/molecular_orbitals.py
rename to src/pymatgen/core/molecular_orbitals.py
diff --git a/pymatgen/core/operations.py b/src/pymatgen/core/operations.py
similarity index 99%
rename from pymatgen/core/operations.py
rename to src/pymatgen/core/operations.py
index 54f24f8515b..c67603c288f 100644
--- a/pymatgen/core/operations.py
+++ b/src/pymatgen/core/operations.py
@@ -10,7 +10,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.util.due import Doi, due
 from pymatgen.util.string import transformation_to_string
diff --git a/pymatgen/core/periodic_table.json b/src/pymatgen/core/periodic_table.json
similarity index 100%
rename from pymatgen/core/periodic_table.json
rename to src/pymatgen/core/periodic_table.json
diff --git a/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py
similarity index 99%
rename from pymatgen/core/periodic_table.py
rename to src/pymatgen/core/periodic_table.py
index f26cff49a01..d1be4dd4795 100644
--- a/pymatgen/core/periodic_table.py
+++ b/src/pymatgen/core/periodic_table.py
@@ -17,7 +17,6 @@
 import numpy as np
 from monty.dev import deprecated
 from monty.json import MSONable
-
 from pymatgen.core.units import SUPPORTED_UNIT_NAMES, FloatWithUnit, Ha_to_eV, Length, Mass, Unit
 from pymatgen.io.core import ParseError
 from pymatgen.util.string import Stringify, formula_double_format
@@ -25,9 +24,8 @@
 if TYPE_CHECKING:
     from typing import Any, Callable, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import SpeciesLike
+    from typing_extensions import Self
 
 # Load element data from JSON file
 with open(Path(__file__).absolute().parent / "periodic_table.json", encoding="utf-8") as ptable_json:
diff --git a/pymatgen/core/quad_data.json b/src/pymatgen/core/quad_data.json
similarity index 100%
rename from pymatgen/core/quad_data.json
rename to src/pymatgen/core/quad_data.json
diff --git a/pymatgen/core/reconstructions_archive.json b/src/pymatgen/core/reconstructions_archive.json
similarity index 100%
rename from pymatgen/core/reconstructions_archive.json
rename to src/pymatgen/core/reconstructions_archive.json
diff --git a/pymatgen/core/sites.py b/src/pymatgen/core/sites.py
similarity index 99%
rename from pymatgen/core/sites.py
rename to src/pymatgen/core/sites.py
index a703c79a335..fd8a61118ef 100644
--- a/pymatgen/core/sites.py
+++ b/src/pymatgen/core/sites.py
@@ -8,7 +8,6 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MontyEncoder, MSONable
-
 from pymatgen.core.composition import Composition
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.periodic_table import DummySpecies, Element, Species, get_el_sp
@@ -18,9 +17,8 @@
     from typing import Any
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.util.typing import CompositionLike, SpeciesLike, Vector3D
+    from typing_extensions import Self
 
 
 class Site(collections.abc.Hashable, MSONable):
diff --git a/pymatgen/core/spectrum.py b/src/pymatgen/core/spectrum.py
similarity index 99%
rename from pymatgen/core/spectrum.py
rename to src/pymatgen/core/spectrum.py
index 6567f3a63a2..94ade3ce43e 100644
--- a/pymatgen/core/spectrum.py
+++ b/src/pymatgen/core/spectrum.py
@@ -8,11 +8,10 @@
 
 import numpy as np
 from monty.json import MSONable
+from pymatgen.util.coord import get_linear_interpolated_value
 from scipy import stats
 from scipy.ndimage import convolve1d
 
-from pymatgen.util.coord import get_linear_interpolated_value
-
 if TYPE_CHECKING:
     from typing import Callable, Literal
 
diff --git a/pymatgen/core/structure.py b/src/pymatgen/core/structure.py
similarity index 99%
rename from pymatgen/core/structure.py
rename to src/pymatgen/core/structure.py
index f387dc0fd6b..988526cccfd 100644
--- a/pymatgen/core/structure.py
+++ b/src/pymatgen/core/structure.py
@@ -31,12 +31,6 @@
 from monty.json import MSONable
 from numpy import cross, eye
 from numpy.linalg import norm
-from ruamel.yaml import YAML
-from scipy.cluster.hierarchy import fcluster, linkage
-from scipy.linalg import expm, polar
-from scipy.spatial.distance import squareform
-from tabulate import tabulate
-
 from pymatgen.core.bonds import CovalentBond, get_bond_length
 from pymatgen.core.composition import Composition
 from pymatgen.core.lattice import Lattice, get_points_in_spheres
@@ -47,6 +41,11 @@
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.symmetry.maggroups import MagneticSpaceGroup
 from pymatgen.util.coord import all_distances, get_angle, lattice_points_in_supercell
+from ruamel.yaml import YAML
+from scipy.cluster.hierarchy import fcluster, linkage
+from scipy.linalg import expm, polar
+from scipy.spatial.distance import squareform
+from tabulate import tabulate
 
 if TYPE_CHECKING:
     from collections.abc import Iterable, Iterator, Sequence
@@ -59,9 +58,8 @@
     from ase.optimize.optimize import Optimizer
     from matgl.ext.ase import TrajectoryObserver
     from numpy.typing import ArrayLike, NDArray
-    from typing_extensions import Self
-
     from pymatgen.util.typing import CompositionLike, MillerIndex, PathLike, PbcLike, SpeciesLike
+    from typing_extensions import Self
 
 FileFormats = Literal["cif", "poscar", "cssr", "json", "yaml", "yml", "xsf", "mcsqs", "res", "pwmat", ""]
 StructureSources = Literal["Materials Project", "COD"]
@@ -829,7 +827,6 @@ def _relax(
         from ase.constraints import ExpCellFilter
         from ase.io import read
         from ase.optimize.optimize import Optimizer
-
         from pymatgen.io.ase import AseAtomsAdaptor
 
         opt_kwargs = opt_kwargs or {}
diff --git a/pymatgen/core/surface.py b/src/pymatgen/core/surface.py
similarity index 99%
rename from pymatgen/core/surface.py
rename to src/pymatgen/core/surface.py
index 7e8e969e405..f59d3a3cbc0 100644
--- a/pymatgen/core/surface.py
+++ b/src/pymatgen/core/surface.py
@@ -27,26 +27,24 @@
 
 import numpy as np
 from monty.fractions import lcm
-from scipy.cluster.hierarchy import fcluster, linkage
-from scipy.spatial.distance import squareform
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Lattice, PeriodicSite, Structure, get_el_sp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.coord import in_coord_list
 from pymatgen.util.due import Doi, due
 from pymatgen.util.typing import Tuple3Ints
+from scipy.cluster.hierarchy import fcluster, linkage
+from scipy.spatial.distance import squareform
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any
 
     from numpy.typing import ArrayLike, NDArray
-    from typing_extensions import Self
-
     from pymatgen.core.composition import Element, Species
     from pymatgen.symmetry.groups import CrystalSystem
     from pymatgen.util.typing import MillerIndex
+    from typing_extensions import Self
 
 __author__ = "Richard Tran, Wenhao Sun, Zihan Xu, Shyue Ping Ong"
 
diff --git a/pymatgen/core/tensors.py b/src/pymatgen/core/tensors.py
similarity index 99%
rename from pymatgen/core/tensors.py
rename to src/pymatgen/core/tensors.py
index cb7234cc6ed..feacea08c43 100644
--- a/pymatgen/core/tensors.py
+++ b/src/pymatgen/core/tensors.py
@@ -15,21 +15,19 @@
 import numpy as np
 from monty.json import MSONable
 from monty.serialization import loadfn
-from scipy.linalg import polar
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import SymmOp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
+from scipy.linalg import polar
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any
 
     from numpy.typing import NDArray
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 __author__ = "Joseph Montoya"
 __credits__ = "Maarten de Jong, Shyam Dwaraknath, Wei Chen, Mark Asta, Anubhav Jain, Terence Lew"
diff --git a/pymatgen/core/trajectory.py b/src/pymatgen/core/trajectory.py
similarity index 99%
rename from pymatgen/core/trajectory.py
rename to src/pymatgen/core/trajectory.py
index ad595bb0e45..1d50e2a8df5 100644
--- a/pymatgen/core/trajectory.py
+++ b/src/pymatgen/core/trajectory.py
@@ -13,7 +13,6 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core.structure import Composition, DummySpecies, Element, Lattice, Molecule, Species, Structure
 from pymatgen.io.ase import AseAtomsAdaptor
 
@@ -21,9 +20,8 @@
     from collections.abc import Iterator
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Matrix3D, PathLike, SitePropsType, Vector3D
+    from typing_extensions import Self
 
 
 __author__ = "Eric Sivonxay, Shyam Dwaraknath, Mingjian Wen, Evan Spotte-Smith"
diff --git a/pymatgen/core/units.py b/src/pymatgen/core/units.py
similarity index 100%
rename from pymatgen/core/units.py
rename to src/pymatgen/core/units.py
diff --git a/pymatgen/core/xcfunc.py b/src/pymatgen/core/xcfunc.py
similarity index 99%
rename from pymatgen/core/xcfunc.py
rename to src/pymatgen/core/xcfunc.py
index a17d9c939fb..4b2e46d7376 100644
--- a/pymatgen/core/xcfunc.py
+++ b/src/pymatgen/core/xcfunc.py
@@ -6,7 +6,6 @@
 
 from monty.functools import lazy_property
 from monty.json import MSONable
-
 from pymatgen.core.libxcfunc import LibxcFunc
 
 if TYPE_CHECKING:
diff --git a/pymatgen/dao.py b/src/pymatgen/dao.py
similarity index 100%
rename from pymatgen/dao.py
rename to src/pymatgen/dao.py
diff --git a/pymatgen/electronic_structure/__init__.py b/src/pymatgen/electronic_structure/__init__.py
similarity index 100%
rename from pymatgen/electronic_structure/__init__.py
rename to src/pymatgen/electronic_structure/__init__.py
diff --git a/pymatgen/electronic_structure/bandstructure.py b/src/pymatgen/electronic_structure/bandstructure.py
similarity index 99%
rename from pymatgen/electronic_structure/bandstructure.py
rename to src/pymatgen/electronic_structure/bandstructure.py
index f844674be2b..f03160bb9ea 100644
--- a/pymatgen/electronic_structure/bandstructure.py
+++ b/src/pymatgen/electronic_structure/bandstructure.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.core import Element, Lattice, Structure, get_el_sp
 from pymatgen.electronic_structure.core import Orbital, Spin
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
diff --git a/pymatgen/electronic_structure/boltztrap.py b/src/pymatgen/electronic_structure/boltztrap.py
similarity index 99%
rename from pymatgen/electronic_structure/boltztrap.py
rename to src/pymatgen/electronic_structure/boltztrap.py
index fe4d8ce2649..980ccb4f1a7 100644
--- a/pymatgen/electronic_structure/boltztrap.py
+++ b/src/pymatgen/electronic_structure/boltztrap.py
@@ -31,10 +31,6 @@
 from monty.dev import requires
 from monty.json import MSONable, jsanitize
 from monty.os import cd
-from scipy import constants
-from scipy.optimize import fsolve
-from scipy.spatial import distance
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.units import Energy, Length
 from pymatgen.electronic_structure.bandstructure import BandStructureSymmLine, Kpoint
@@ -42,15 +38,17 @@
 from pymatgen.electronic_structure.dos import CompleteDos, Dos, Spin
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.symmetry.bandstructure import HighSymmKpath
+from scipy import constants
+from scipy.optimize import fsolve
+from scipy.spatial import distance
 
 if TYPE_CHECKING:
     from typing import Literal
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.sites import PeriodicSite
     from pymatgen.core.structure import Structure
+    from typing_extensions import Self
 
 __author__ = "Geoffroy Hautier, Zachary Gibbs, Francesco Ricci, Anubhav Jain"
 __copyright__ = "Copyright 2013, The Materials Project"
diff --git a/pymatgen/electronic_structure/boltztrap2.py b/src/pymatgen/electronic_structure/boltztrap2.py
similarity index 99%
rename from pymatgen/electronic_structure/boltztrap2.py
rename to src/pymatgen/electronic_structure/boltztrap2.py
index d3ed99d5167..d84df06e2a9 100644
--- a/pymatgen/electronic_structure/boltztrap2.py
+++ b/src/pymatgen/electronic_structure/boltztrap2.py
@@ -34,8 +34,6 @@
 import matplotlib.pyplot as plt
 import numpy as np
 from monty.serialization import dumpfn, loadfn
-from tqdm import tqdm
-
 from pymatgen.electronic_structure.bandstructure import BandStructure, BandStructureSymmLine, Spin
 from pymatgen.electronic_structure.boltztrap import BoltztrapError
 from pymatgen.electronic_structure.dos import CompleteDos, Dos, Orbital
@@ -43,6 +41,7 @@
 from pymatgen.io.ase import AseAtomsAdaptor
 from pymatgen.io.vasp import Vasprun
 from pymatgen.symmetry.bandstructure import HighSymmKpath
+from tqdm import tqdm
 
 if TYPE_CHECKING:
     from pathlib import Path
diff --git a/pymatgen/electronic_structure/cohp.py b/src/pymatgen/electronic_structure/cohp.py
similarity index 99%
rename from pymatgen/electronic_structure/cohp.py
rename to src/pymatgen/electronic_structure/cohp.py
index b641d2a3992..17bcdce0be5 100644
--- a/pymatgen/electronic_structure/cohp.py
+++ b/src/pymatgen/electronic_structure/cohp.py
@@ -17,8 +17,6 @@
 
 import numpy as np
 from monty.json import MSONable
-from scipy.interpolate import InterpolatedUnivariateSpline
-
 from pymatgen.core.sites import PeriodicSite
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.core import Orbital, Spin
@@ -27,6 +25,7 @@
 from pymatgen.util.coord import get_linear_interpolated_value
 from pymatgen.util.due import Doi, due
 from pymatgen.util.num import round_to_sigfigs
+from scipy.interpolate import InterpolatedUnivariateSpline
 
 if TYPE_CHECKING:
     from typing import Any
diff --git a/pymatgen/electronic_structure/core.py b/src/pymatgen/electronic_structure/core.py
similarity index 99%
rename from pymatgen/electronic_structure/core.py
rename to src/pymatgen/electronic_structure/core.py
index c10ee208137..1297c8495aa 100644
--- a/pymatgen/electronic_structure/core.py
+++ b/src/pymatgen/electronic_structure/core.py
@@ -13,9 +13,8 @@
 if TYPE_CHECKING:
     from collections.abc import Sequence
 
-    from typing_extensions import Self
-
     from pymatgen.core import Lattice
+    from typing_extensions import Self
 
 
 @unique
diff --git a/pymatgen/electronic_structure/dos.py b/src/pymatgen/electronic_structure/dos.py
similarity index 99%
rename from pymatgen/electronic_structure/dos.py
rename to src/pymatgen/electronic_structure/dos.py
index 43605e08ade..26662562e7c 100644
--- a/pymatgen/electronic_structure/dos.py
+++ b/src/pymatgen/electronic_structure/dos.py
@@ -8,23 +8,21 @@
 
 import numpy as np
 from monty.json import MSONable
-from scipy.constants import value as _cd
-from scipy.ndimage import gaussian_filter1d
-from scipy.signal import hilbert
-
 from pymatgen.core import Structure, get_el_sp
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.electronic_structure.core import Orbital, OrbitalType, Spin
 from pymatgen.util.coord import get_linear_interpolated_value
+from scipy.constants import value as _cd
+from scipy.ndimage import gaussian_filter1d
+from scipy.signal import hilbert
 
 if TYPE_CHECKING:
     from collections.abc import Mapping
 
     from numpy.typing import ArrayLike, NDArray
-    from typing_extensions import Self
-
     from pymatgen.core.sites import PeriodicSite
     from pymatgen.util.typing import SpeciesLike, Tuple3Floats
+    from typing_extensions import Self
 
 
 class DOS(Spectrum):
diff --git a/pymatgen/electronic_structure/plotter.py b/src/pymatgen/electronic_structure/plotter.py
similarity index 99%
rename from pymatgen/electronic_structure/plotter.py
rename to src/pymatgen/electronic_structure/plotter.py
index f4cfa52be78..b11a7c264ad 100644
--- a/pymatgen/electronic_structure/plotter.py
+++ b/src/pymatgen/electronic_structure/plotter.py
@@ -20,7 +20,6 @@
 from matplotlib.gridspec import GridSpec
 from monty.dev import requires
 from monty.json import jsanitize
-
 from pymatgen.core import Element
 from pymatgen.electronic_structure.bandstructure import BandStructureSymmLine
 from pymatgen.electronic_structure.boltztrap import BoltztrapError
@@ -37,7 +36,6 @@
     from typing import Literal
 
     from numpy.typing import ArrayLike
-
     from pymatgen.electronic_structure.dos import CompleteDos, Dos
 
 logger = logging.getLogger(__name__)
diff --git a/pymatgen/entries/MITCompatibility.yaml b/src/pymatgen/entries/MITCompatibility.yaml
similarity index 100%
rename from pymatgen/entries/MITCompatibility.yaml
rename to src/pymatgen/entries/MITCompatibility.yaml
diff --git a/pymatgen/entries/MP2020Compatibility.yaml b/src/pymatgen/entries/MP2020Compatibility.yaml
similarity index 100%
rename from pymatgen/entries/MP2020Compatibility.yaml
rename to src/pymatgen/entries/MP2020Compatibility.yaml
diff --git a/pymatgen/entries/MPCompatibility.yaml b/src/pymatgen/entries/MPCompatibility.yaml
similarity index 100%
rename from pymatgen/entries/MPCompatibility.yaml
rename to src/pymatgen/entries/MPCompatibility.yaml
diff --git a/pymatgen/entries/__init__.py b/src/pymatgen/entries/__init__.py
similarity index 99%
rename from pymatgen/entries/__init__.py
rename to src/pymatgen/entries/__init__.py
index 51e6d6cee5a..fd0471b8416 100644
--- a/pymatgen/entries/__init__.py
+++ b/src/pymatgen/entries/__init__.py
@@ -12,7 +12,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.core.composition import Composition
 
 if TYPE_CHECKING:
diff --git a/pymatgen/entries/calc_compounds.json.gz b/src/pymatgen/entries/calc_compounds.json.gz
similarity index 100%
rename from pymatgen/entries/calc_compounds.json.gz
rename to src/pymatgen/entries/calc_compounds.json.gz
diff --git a/pymatgen/entries/compatibility.py b/src/pymatgen/entries/compatibility.py
similarity index 99%
rename from pymatgen/entries/compatibility.py
rename to src/pymatgen/entries/compatibility.py
index 8108b788b7b..ba2ef68dd07 100644
--- a/pymatgen/entries/compatibility.py
+++ b/src/pymatgen/entries/compatibility.py
@@ -15,9 +15,6 @@
 from monty.design_patterns import cached_class
 from monty.json import MSONable
 from monty.serialization import loadfn
-from tqdm import tqdm
-from uncertainties import ufloat
-
 from pymatgen.analysis.structure_analyzer import oxide_type, sulfide_type
 from pymatgen.core import SETTINGS, Composition, Element
 from pymatgen.entries.computed_entries import (
@@ -30,6 +27,8 @@
 )
 from pymatgen.io.vasp.sets import MITRelaxSet, MPRelaxSet, VaspInputSet
 from pymatgen.util.due import Doi, due
+from tqdm import tqdm
+from uncertainties import ufloat
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
diff --git a/pymatgen/entries/computed_entries.py b/src/pymatgen/entries/computed_entries.py
similarity index 99%
rename from pymatgen/entries/computed_entries.py
rename to src/pymatgen/entries/computed_entries.py
index d17eb36bbe6..b80a45f8b29 100644
--- a/pymatgen/entries/computed_entries.py
+++ b/src/pymatgen/entries/computed_entries.py
@@ -17,19 +17,17 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MontyEncoder, MSONable
-from scipy.interpolate import interp1d
-from uncertainties import ufloat
-
 from pymatgen.core.composition import Composition
 from pymatgen.entries import Entry
 from pymatgen.util.due import Doi, due
+from scipy.interpolate import interp1d
+from uncertainties import ufloat
 
 if TYPE_CHECKING:
     from typing import Literal
 
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 __author__ = "Ryan Kingsbury, Matt McDermott, Shyue Ping Ong, Anubhav Jain"
 __copyright__ = "Copyright 2011-2020, The Materials Project"
diff --git a/pymatgen/entries/correction_calculator.py b/src/pymatgen/entries/correction_calculator.py
similarity index 99%
rename from pymatgen/entries/correction_calculator.py
rename to src/pymatgen/entries/correction_calculator.py
index e832a0576c0..778c3885752 100644
--- a/pymatgen/entries/correction_calculator.py
+++ b/src/pymatgen/entries/correction_calculator.py
@@ -10,12 +10,11 @@
 import numpy as np
 import plotly.graph_objects as go
 from monty.serialization import loadfn
-from ruamel import yaml
-from scipy.optimize import curve_fit
-
 from pymatgen.analysis.reaction_calculator import ComputedReaction
 from pymatgen.analysis.structure_analyzer import sulfide_type
 from pymatgen.core import Composition, Element
+from ruamel import yaml
+from scipy.optimize import curve_fit
 
 
 class CorrectionCalculator:
diff --git a/pymatgen/entries/data/g_els.json b/src/pymatgen/entries/data/g_els.json
similarity index 100%
rename from pymatgen/entries/data/g_els.json
rename to src/pymatgen/entries/data/g_els.json
diff --git a/pymatgen/entries/data/nist_gas_gf.json b/src/pymatgen/entries/data/nist_gas_gf.json
similarity index 100%
rename from pymatgen/entries/data/nist_gas_gf.json
rename to src/pymatgen/entries/data/nist_gas_gf.json
diff --git a/pymatgen/entries/entry_tools.py b/src/pymatgen/entries/entry_tools.py
similarity index 99%
rename from pymatgen/entries/entry_tools.py
rename to src/pymatgen/entries/entry_tools.py
index 6fe98612ca5..fc6eb821891 100644
--- a/pymatgen/entries/entry_tools.py
+++ b/src/pymatgen/entries/entry_tools.py
@@ -16,7 +16,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MontyDecoder, MontyEncoder, MSONable
-
 from pymatgen.analysis.phase_diagram import PDEntry
 from pymatgen.analysis.structure_matcher import SpeciesComparator, StructureMatcher
 from pymatgen.core import Composition, Element
@@ -25,10 +24,9 @@
     from collections.abc import Iterable
     from typing import Literal
 
-    from typing_extensions import Self
-
     from pymatgen.entries import Entry
     from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 
diff --git a/pymatgen/entries/exp_compounds.json.gz b/src/pymatgen/entries/exp_compounds.json.gz
similarity index 100%
rename from pymatgen/entries/exp_compounds.json.gz
rename to src/pymatgen/entries/exp_compounds.json.gz
diff --git a/pymatgen/entries/exp_entries.py b/src/pymatgen/entries/exp_entries.py
similarity index 99%
rename from pymatgen/entries/exp_entries.py
rename to src/pymatgen/entries/exp_entries.py
index e012ed7a9fb..78adad7a6ef 100644
--- a/pymatgen/entries/exp_entries.py
+++ b/src/pymatgen/entries/exp_entries.py
@@ -5,7 +5,6 @@
 from typing import TYPE_CHECKING
 
 from monty.json import MSONable
-
 from pymatgen.analysis.phase_diagram import PDEntry
 from pymatgen.analysis.thermochemistry import ThermoData
 from pymatgen.core.composition import Composition
diff --git a/pymatgen/entries/mixing_scheme.py b/src/pymatgen/entries/mixing_scheme.py
similarity index 99%
rename from pymatgen/entries/mixing_scheme.py
rename to src/pymatgen/entries/mixing_scheme.py
index 8f8fb637ab5..8a4a50fb214 100644
--- a/pymatgen/entries/mixing_scheme.py
+++ b/src/pymatgen/entries/mixing_scheme.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 import pandas as pd
-
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.entries.compatibility import (
diff --git a/pymatgen/ext/cod.py b/src/pymatgen/ext/cod.py
similarity index 99%
rename from pymatgen/ext/cod.py
rename to src/pymatgen/ext/cod.py
index 21983b6891f..0bc9966c2dc 100644
--- a/pymatgen/ext/cod.py
+++ b/src/pymatgen/ext/cod.py
@@ -34,7 +34,6 @@
 
 import requests
 from monty.dev import requires
-
 from pymatgen.core.composition import Composition
 from pymatgen.core.structure import Structure
 
diff --git a/pymatgen/ext/matproj.py b/src/pymatgen/ext/matproj.py
similarity index 99%
rename from pymatgen/ext/matproj.py
rename to src/pymatgen/ext/matproj.py
index a7c4318a440..71a4cff7a7a 100644
--- a/pymatgen/ext/matproj.py
+++ b/src/pymatgen/ext/matproj.py
@@ -20,7 +20,6 @@
 
 import requests
 from monty.json import MontyDecoder
-
 from pymatgen.core import SETTINGS
 from pymatgen.core import __version__ as PMG_VERSION
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
@@ -29,11 +28,10 @@
     from typing import Callable
 
     from mp_api.client import MPRester as _MPResterNew
-    from typing_extensions import Self
-
     from pymatgen.core.structure import Structure
     from pymatgen.entries.computed_entries import ComputedStructureEntry
     from pymatgen.ext.matproj_legacy import _MPResterLegacy
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 
diff --git a/pymatgen/ext/matproj_legacy.py b/src/pymatgen/ext/matproj_legacy.py
similarity index 99%
rename from pymatgen/ext/matproj_legacy.py
rename to src/pymatgen/ext/matproj_legacy.py
index 26b28e3ed42..ff3ea075ec3 100644
--- a/pymatgen/ext/matproj_legacy.py
+++ b/src/pymatgen/ext/matproj_legacy.py
@@ -20,9 +20,6 @@
 
 import requests
 from monty.json import MontyDecoder, MontyEncoder
-from ruamel.yaml import YAML
-from tqdm import tqdm
-
 from pymatgen.core import SETTINGS, Composition, Element, Structure
 from pymatgen.core import __version__ as PMG_VERSION
 from pymatgen.core.surface import get_symmetrically_equivalent_miller_indices
@@ -31,15 +28,16 @@
 from pymatgen.entries.exp_entries import ExpEntry
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.due import Doi, due
+from ruamel.yaml import YAML
+from tqdm import tqdm
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
     from pymatgen.phonon.dos import CompletePhononDos
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 MP_LOG_FILE = os.path.join(os.path.expanduser("~"), ".mprester.log.yaml")
diff --git a/pymatgen/ext/optimade.py b/src/pymatgen/ext/optimade.py
similarity index 99%
rename from pymatgen/ext/optimade.py
rename to src/pymatgen/ext/optimade.py
index 2f5c1345429..fa7e9fb3d3c 100644
--- a/pymatgen/ext/optimade.py
+++ b/src/pymatgen/ext/optimade.py
@@ -8,11 +8,10 @@
 from urllib.parse import urljoin, urlparse
 
 import requests
-from tqdm import tqdm
-
 from pymatgen.core import DummySpecies, Structure
 from pymatgen.util.due import Doi, due
 from pymatgen.util.provenance import StructureNL
+from tqdm import tqdm
 
 if TYPE_CHECKING:
     from typing import ClassVar
diff --git a/pymatgen/io/abinit/__init__.py b/src/pymatgen/io/abinit/__init__.py
similarity index 100%
rename from pymatgen/io/abinit/__init__.py
rename to src/pymatgen/io/abinit/__init__.py
diff --git a/pymatgen/io/abinit/abiobjects.py b/src/pymatgen/io/abinit/abiobjects.py
similarity index 99%
rename from pymatgen/io/abinit/abiobjects.py
rename to src/pymatgen/io/abinit/abiobjects.py
index e8f80107083..46482f44b3a 100644
--- a/pymatgen/io/abinit/abiobjects.py
+++ b/src/pymatgen/io/abinit/abiobjects.py
@@ -13,7 +13,6 @@
 from monty.collections import AttrDict
 from monty.design_patterns import singleton
 from monty.json import MontyDecoder, MontyEncoder, MSONable
-
 from pymatgen.core import ArrayWithUnit, Lattice, Species, Structure, units
 
 if TYPE_CHECKING:
@@ -285,7 +284,7 @@ def structure_to_abivars(
 def contract(string):
     """
     assert contract("1 1 1 2 2 3") == "3*1 2*2 1*3"
-    assert contract("1 1 3 2 3") == "2*1 1*3 1*2 1*3"
+    assert contract("1 1 3 2 3") == "2*1 1*3 1*2 1*3".
     """
     if not string:
         return string
@@ -305,9 +304,7 @@ def contract(string):
 
 
 class AbivarAble(abc.ABC):
-    """
-    An AbivarAble object provides a method to_abivars that returns a dictionary with the abinit variables.
-    """
+    """An AbivarAble object provides a method to_abivars that returns a dictionary with the abinit variables."""
 
     @abc.abstractmethod
     def to_abivars(self):
diff --git a/pymatgen/io/abinit/abitimer.py b/src/pymatgen/io/abinit/abitimer.py
similarity index 99%
rename from pymatgen/io/abinit/abitimer.py
rename to src/pymatgen/io/abinit/abitimer.py
index 0505b03bdac..ceb86f03207 100644
--- a/pymatgen/io/abinit/abitimer.py
+++ b/src/pymatgen/io/abinit/abitimer.py
@@ -14,7 +14,6 @@
 import numpy as np
 import pandas as pd
 from matplotlib.gridspec import GridSpec
-
 from pymatgen.io.core import ParseError
 from pymatgen.util.plotting import add_fig_kwargs, get_ax_fig
 
@@ -298,7 +297,6 @@ def pefficiency(self):
 
     def summarize(self, **kwargs):
         """Return pandas DataFrame with the most important results stored in the timers."""
-
         col_names = ["fname", "wall_time", "cpu_time", "mpi_nprocs", "omp_nthreads", "mpi_rank"]
 
         frame = pd.DataFrame(columns=col_names)
@@ -691,7 +689,6 @@ def to_table(self, sort_key="wall_time", stop=None):
 
     def get_dataframe(self, sort_key="wall_time", **kwargs):
         """Return a pandas DataFrame with entries sorted according to `sort_key`."""
-
         frame = pd.DataFrame(columns=AbinitTimerSection.FIELDS)
 
         for osect in self.order_sections(sort_key):
diff --git a/pymatgen/io/abinit/inputs.py b/src/pymatgen/io/abinit/inputs.py
similarity index 99%
rename from pymatgen/io/abinit/inputs.py
rename to src/pymatgen/io/abinit/inputs.py
index 9b7c06940fa..1382f819d7a 100644
--- a/pymatgen/io/abinit/inputs.py
+++ b/src/pymatgen/io/abinit/inputs.py
@@ -18,7 +18,6 @@
 import numpy as np
 from monty.collections import AttrDict
 from monty.json import MSONable
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.abinit import abiobjects as aobj
 from pymatgen.io.abinit.pseudos import Pseudo, PseudoTable
@@ -163,7 +162,6 @@ def from_object(cls, obj) -> Self:
 
 def _stopping_criterion(run_level, accuracy):
     """Return the stopping criterion for this run_level with the given accuracy."""
-
     # Name of the (default) tolerance used by the run levels.
     _run_level_tolname_map = {
         "scf": "tolvrs",
diff --git a/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py
similarity index 99%
rename from pymatgen/io/abinit/netcdf.py
rename to src/pymatgen/io/abinit/netcdf.py
index ab7aea8074a..d78987b6d1a 100644
--- a/pymatgen/io/abinit/netcdf.py
+++ b/src/pymatgen/io/abinit/netcdf.py
@@ -14,7 +14,6 @@
 from monty.dev import requires
 from monty.functools import lazy_property
 from monty.string import marquee
-
 from pymatgen.core.structure import Structure
 from pymatgen.core.units import ArrayWithUnit
 from pymatgen.core.xcfunc import XcFunc
diff --git a/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py
similarity index 99%
rename from pymatgen/io/abinit/pseudos.py
rename to src/pymatgen/io/abinit/pseudos.py
index 3934d727294..db29d0427f2 100644
--- a/pymatgen/io/abinit/pseudos.py
+++ b/src/pymatgen/io/abinit/pseudos.py
@@ -24,12 +24,11 @@
 from monty.itertools import iterator_from_slice
 from monty.json import MontyDecoder, MSONable
 from monty.os.path import find_exts
-from tabulate import tabulate
-
 from pymatgen.core import Element
 from pymatgen.core.xcfunc import XcFunc
 from pymatgen.io.core import ParseError
 from pymatgen.util.plotting import add_fig_kwargs, get_ax_fig
+from tabulate import tabulate
 
 if TYPE_CHECKING:
     from collections.abc import Iterator, Sequence
@@ -37,9 +36,8 @@
 
     import matplotlib.pyplot as plt
     from numpy.typing import NDArray
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 
@@ -131,7 +129,6 @@ def __str__(self) -> str:
 
     def to_str(self, verbose=0) -> str:
         """String representation."""
-
         lines: list[str] = []
         lines += (
             f"<{type(self).__name__}: {self.basename}>",
@@ -298,13 +295,11 @@ def as_tmpfile(self, tmpdir=None):
     @property
     def has_dojo_report(self):
         """True if the pseudo has an associated `DOJO_REPORT` section."""
-
         return hasattr(self, "dojo_report") and self.dojo_report
 
     @property
     def djrepo_path(self):
         """The path of the djrepo file. None if file does not exist."""
-
         root, _ext = os.path.splitext(self.filepath)
         return f"{root}.djrepo"
         # if os.path.isfile(path): return path
@@ -318,7 +313,6 @@ def hint_for_accuracy(self, accuracy="normal"):
         Args:
             accuracy: ["low", "normal", "high"]
         """
-
         if not self.has_dojo_report:
             return Hint(ecut=0.0, pawecutdg=0.0)
 
@@ -522,7 +516,6 @@ def Z(self):
     @property
     def Z_val(self):
         """Number of valence electrons."""
-
         return self._zion
 
     @property
@@ -1178,7 +1171,6 @@ def __init__(self, filepath):
         Args:
             filepath (str): Path to the XML file.
         """
-
         self.path = os.path.abspath(filepath)
 
         # Get the XML root (this trick is used to that the object is pickleable).
@@ -1248,7 +1240,6 @@ def __getstate__(self):
     @lazy_property
     def root(self):
         """Root tree of XML."""
-
         tree = Et.parse(self.filepath)
         return tree.getroot()
 
@@ -1322,7 +1313,6 @@ def _eval_grid(grid_params):
 
     def _parse_radfunc(self, func_name):
         """Parse the first occurrence of func_name in the XML file."""
-
         node = self.root.find(func_name)
         grid = node.attrib["grid"]
         values = np.array([float(s) for s in node.text.split()])
@@ -1331,7 +1321,6 @@ def _parse_radfunc(self, func_name):
 
     def _parse_all_radfuncs(self, func_name):
         """Parse all the nodes with tag func_name in the XML file."""
-
         for node in self.root.findall(func_name):
             grid = node.attrib["grid"]
             values = np.array([float(s) for s in node.text.split()])
@@ -1428,7 +1417,6 @@ def plot_waves(self, ax: plt.Axes = None, fontsize=12, **kwargs):
         Returns:
             plt.Figure: matplotlib figure
         """
-
         ax, fig = get_ax_fig(ax)
 
         ax.grid(visible=True)
@@ -1459,7 +1447,6 @@ def plot_projectors(self, ax: plt.Axes = None, fontsize=12, **kwargs):
         Returns:
             plt.Figure: matplotlib figure
         """
-
         ax, fig = get_ax_fig(ax)
         ax.grid(visible=True)
         ax.set_xlabel("r [Bohr]")
diff --git a/pymatgen/io/abinit/variable.py b/src/pymatgen/io/abinit/variable.py
similarity index 100%
rename from pymatgen/io/abinit/variable.py
rename to src/pymatgen/io/abinit/variable.py
diff --git a/pymatgen/io/adf.py b/src/pymatgen/io/adf.py
similarity index 99%
rename from pymatgen/io/adf.py
rename to src/pymatgen/io/adf.py
index 557fb94507e..26d4173db58 100644
--- a/pymatgen/io/adf.py
+++ b/src/pymatgen/io/adf.py
@@ -10,7 +10,6 @@
 from monty.itertools import chunks
 from monty.json import MSONable
 from monty.serialization import zopen
-
 from pymatgen.core.structure import Molecule
 
 if TYPE_CHECKING:
diff --git a/pymatgen/io/aims/__init__.py b/src/pymatgen/io/aims/__init__.py
similarity index 100%
rename from pymatgen/io/aims/__init__.py
rename to src/pymatgen/io/aims/__init__.py
diff --git a/pymatgen/io/aims/inputs.py b/src/pymatgen/io/aims/inputs.py
similarity index 96%
rename from pymatgen/io/aims/inputs.py
rename to src/pymatgen/io/aims/inputs.py
index 77ce214c437..342c01b40d0 100644
--- a/pymatgen/io/aims/inputs.py
+++ b/src/pymatgen/io/aims/inputs.py
@@ -17,16 +17,14 @@
 from monty.io import zopen
 from monty.json import MontyDecoder, MSONable
 from monty.os.path import zpath
-
 from pymatgen.core import SETTINGS, Element, Lattice, Molecule, Structure
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Tuple3Floats, Tuple3Ints
+    from typing_extensions import Self
 
 __author__ = "Thomas A. R. Purcell"
 __version__ = "1.0"
@@ -36,7 +34,7 @@
 
 @dataclass
 class AimsGeometryIn(MSONable):
-    """Representation of an aims geometry.in file
+    """Representation of an aims geometry.in file.
 
     Attributes:
         _content (str): The content of the input file
@@ -49,7 +47,7 @@ class AimsGeometryIn(MSONable):
 
     @classmethod
     def from_str(cls, contents: str) -> Self:
-        """Create an input from the content of an input file
+        """Create an input from the content of an input file.
 
         Args:
             contents (str): The content of the file
@@ -150,16 +148,16 @@ def from_structure(cls, structure: Structure | Molecule) -> Self:
 
     @property
     def structure(self) -> Structure | Molecule:
-        """Access structure for the file"""
+        """Access structure for the file."""
         return self._structure
 
     @property
     def content(self) -> str:
-        """Access the contents of the file"""
+        """Access the contents of the file."""
         return self._content
 
     def write_file(self, directory: str | Path | None = None, overwrite: bool = False) -> None:
-        """Write the geometry.in file
+        """Write the geometry.in file.
 
         Args:
             directory (str | Path | None): The directory to write the geometry.in file
@@ -234,7 +232,7 @@ def from_dict(cls, dct: dict[str, Any]) -> Self:
 
 @dataclass
 class AimsCube(MSONable):
-    """The FHI-aims cubes
+    """The FHI-aims cubes.
 
     Attributes:
         type (str): The value to be outputted as a cube file
@@ -265,7 +263,7 @@ class AimsCube(MSONable):
     elf_type: int | None = None
 
     def __eq__(self, other: object) -> bool:
-        """Check if two cubes are equal to each other"""
+        """Check if two cubes are equal to each other."""
         if not isinstance(other, AimsCube):
             return NotImplemented
 
@@ -296,7 +294,7 @@ def __eq__(self, other: object) -> bool:
         return self.elf_type == other.elf_type
 
     def __post_init__(self) -> None:
-        """Check the inputted variables to make sure they are correct
+        """Check the inputted variables to make sure they are correct.
 
         Raises:
             ValueError: If any of the inputs is invalid
@@ -337,7 +335,7 @@ def __post_init__(self) -> None:
 
     @property
     def control_block(self) -> str:
-        """The block of text for the control.in file of the Cube"""
+        """The block of text for the control.in file of the Cube."""
         cb = f"output cube {self.type}\n"
         cb += f"    cube origin {self.origin[0]: .12e} {self.origin[1]: .12e} {self.origin[2]: .12e}\n"
         for idx in range(3):
@@ -401,11 +399,11 @@ class AimsControlIn(MSONable):
     _parameters: dict[str, Any] = field(default_factory=dict)
 
     def __post_init__(self) -> None:
-        """Initialize the output list of _parameters"""
+        """Initialize the output list of _parameters."""
         self._parameters.setdefault("output", [])
 
     def __getitem__(self, key: str) -> Any:
-        """Get an input parameter
+        """Get an input parameter.
 
         Args:
             key (str): The parameter to get
@@ -421,7 +419,7 @@ def __getitem__(self, key: str) -> Any:
         return self._parameters[key]
 
     def __setitem__(self, key: str, value: Any) -> None:
-        """Set an attribute of the class
+        """Set an attribute of the class.
 
         Args:
             key (str): The parameter to get
@@ -435,7 +433,7 @@ def __setitem__(self, key: str, value: Any) -> None:
             self._parameters[key] = value
 
     def __delitem__(self, key: str) -> Any:
-        """Delete a parameter from the input object
+        """Delete a parameter from the input object.
 
         Args:
         key (str): The key in the parameter to remove
@@ -448,12 +446,12 @@ def __delitem__(self, key: str) -> Any:
 
     @property
     def parameters(self) -> dict[str, Any]:
-        """The dictionary of input parameters for control.in"""
+        """The dictionary of input parameters for control.in."""
         return self._parameters
 
     @parameters.setter
     def parameters(self, parameters: dict[str, Any]) -> None:
-        """Reset a control.in inputs from a parameters dictionary
+        """Reset a control.in inputs from a parameters dictionary.
 
         Args:
             parameters (dict[str, Any]): The new set of parameters to use
@@ -462,7 +460,7 @@ def parameters(self, parameters: dict[str, Any]) -> None:
         self._parameters.setdefault("output", [])
 
     def get_aims_control_parameter_str(self, key: str, value: Any, fmt: str) -> str:
-        """Get the string needed to add a parameter to the control.in file
+        """Get the string needed to add a parameter to the control.in file.
 
         Args:
             key (str): The name of the input flag
@@ -479,7 +477,7 @@ def get_aims_control_parameter_str(self, key: str, value: Any, fmt: str) -> str:
     def get_content(
         self, structure: Structure | Molecule, verbose_header: bool = False, directory: str | Path | None = None
     ) -> str:
-        """Get the content of the file
+        """Get the content of the file.
 
         Args:
             structure (Structure | Molecule): The structure to write the input
@@ -559,7 +557,7 @@ def write_file(
         verbose_header: bool = False,
         overwrite: bool = False,
     ) -> None:
-        """Write the control.in file
+        """Write the control.in file.
 
         Args:
             structure (Structure | Molecule): The structure to write the input
@@ -595,7 +593,7 @@ def write_file(
             file.write(content)
 
     def get_species_block(self, structure: Structure | Molecule, basis_set: str | dict[str, str]) -> str:
-        """Get the basis set information for a structure
+        """Get the basis set information for a structure.
 
         Args:
             structure (Molecule or Structure): The structure to get the basis set information for
@@ -643,7 +641,7 @@ def __init__(self, data: str, label: str | None = None) -> None:
         """
         Args:
             data (str): A string of the complete species defaults file
-            label (str): A string representing the name of species
+            label (str): A string representing the name of species.
         """
         self.data = data
         self.label = label
@@ -710,7 +708,7 @@ def from_element_and_basis_name(cls, element: str, basis: str, *, label: str | N
         )
 
     def __str__(self):
-        """String representation of the species' defaults file"""
+        """String representation of the species' defaults file."""
         return re.sub(r"^ *species +\w+", f"  species        {self.label}", self.data, flags=re.MULTILINE)
 
     @property
@@ -726,13 +724,13 @@ def as_dict(self) -> dict[str, Any]:
 
     @classmethod
     def from_dict(cls, dct: dict[str, Any]) -> AimsSpeciesFile:
-        """Deserialization of the AimsSpeciesFile object"""
+        """Deserialization of the AimsSpeciesFile object."""
         return AimsSpeciesFile(data=dct["data"], label=dct["label"])
 
 
 class SpeciesDefaults(list, MSONable):
     """A list containing a set of species' defaults objects with
-    methods to read and write them to files
+    methods to read and write them to files.
     """
 
     def __init__(
@@ -764,7 +762,7 @@ def __init__(
         self._set_species()
 
     def _set_species(self) -> None:
-        """Initialize species defaults from the instance data"""
+        """Initialize species defaults from the instance data."""
         del self[:]
 
         for label in self.labels:
@@ -778,7 +776,7 @@ def _set_species(self) -> None:
             self.append(AimsSpeciesFile.from_element_and_basis_name(el, basis_set, label=label))
 
     def __str__(self):
-        """String representation of the species' defaults"""
+        """String representation of the species' defaults."""
         return "".join([str(x) for x in self])
 
     @classmethod
@@ -797,7 +795,7 @@ def from_structure(cls, struct: Structure | Molecule, basis_set: str | dict[str,
         return SpeciesDefaults(labels, basis_set, elements=elements)
 
     def to_dict(self):
-        """Dictionary representation of the species' defaults"""
+        """Dictionary representation of the species' defaults."""
         return {
             "labels": self.labels,
             "elements": self.elements,
@@ -808,5 +806,5 @@ def to_dict(self):
 
     @classmethod
     def from_dict(cls, dct: dict[str, Any]) -> SpeciesDefaults:
-        """Deserialization of the SpeciesDefaults object"""
+        """Deserialization of the SpeciesDefaults object."""
         return SpeciesDefaults(dct["labels"], dct["basis_set"], elements=dct["elements"])
diff --git a/pymatgen/io/aims/outputs.py b/src/pymatgen/io/aims/outputs.py
similarity index 99%
rename from pymatgen/io/aims/outputs.py
rename to src/pymatgen/io/aims/outputs.py
index ae4b8d3aca7..f6012472ac5 100644
--- a/pymatgen/io/aims/outputs.py
+++ b/src/pymatgen/io/aims/outputs.py
@@ -6,7 +6,6 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MSONable
-
 from pymatgen.io.aims.parsers import (
     read_aims_header_info,
     read_aims_header_info_from_content,
@@ -19,10 +18,9 @@
     from pathlib import Path
     from typing import Any
 
-    from typing_extensions import Self
-
     from pymatgen.core import Molecule, Structure
     from pymatgen.util.typing import Matrix3D, Vector3D
+    from typing_extensions import Self
 
 __author__ = "Andrey Sobolev and Thomas A. R. Purcell"
 __version__ = "1.0"
@@ -46,7 +44,7 @@ def __init__(
             metadata (Dict[str, Any]): The metadata of the executable used to perform
                 the calculation
             structure_summary (Dict[str, Any]): The summary of the starting
-                atomic structure
+                atomic structure.
         """
         self._results = results
         self._metadata = metadata
diff --git a/pymatgen/io/aims/parsers.py b/src/pymatgen/io/aims/parsers.py
similarity index 96%
rename from pymatgen/io/aims/parsers.py
rename to src/pymatgen/io/aims/parsers.py
index b1ea80e7a46..3021c49279c 100644
--- a/pymatgen/io/aims/parsers.py
+++ b/src/pymatgen/io/aims/parsers.py
@@ -8,7 +8,6 @@
 from typing import TYPE_CHECKING, cast
 
 import numpy as np
-
 from pymatgen.core import Lattice, Molecule, Structure
 from pymatgen.core.tensors import Tensor
 from pymatgen.util.typing import Tuple3Floats
@@ -31,14 +30,14 @@
 
 
 class ParseError(Exception):
-    """Parse error during reading of a file"""
+    """Parse error during reading of a file."""
 
 
 class AimsParseError(Exception):
     """Exception raised if an error occurs when parsing an Aims output file."""
 
     def __init__(self, message: str) -> None:
-        """Initialize the error with the message, message"""
+        """Initialize the error with the message, message."""
         self.message = message
         super().__init__(self.message)
 
@@ -231,7 +230,7 @@ def initial_lattice(self) -> Lattice | None:
 
     @property
     def initial_structure(self) -> Structure | Molecule:
-        """The initial structure
+        """The initial structure.
 
         Using the FHI-aims output file recreate the initial structure for
         the calculation.
@@ -274,20 +273,20 @@ def initial_structure(self) -> Structure | Molecule:
 
     @property
     def initial_charges(self) -> Sequence[float]:
-        """The initial charges for the structure"""
+        """The initial charges for the structure."""
         if "initial_charges" not in self._cache:
             self._parse_initial_charges_and_moments()
         return self._cache["initial_charges"]
 
     @property
     def initial_magnetic_moments(self) -> Sequence[float]:
-        """The initial magnetic Moments"""
+        """The initial magnetic Moments."""
         if "initial_magnetic_moments" not in self._cache:
             self._parse_initial_charges_and_moments()
         return self._cache["initial_magnetic_moments"]
 
     def _parse_initial_charges_and_moments(self) -> None:
-        """Parse the initial charges and magnetic moments from a file"""
+        """Parse the initial charges and magnetic moments from a file."""
         charges = np.zeros(self.n_atoms)
         magmoms = None
         line_start = self.reverse_search_for(["Initial charges", "Initial moments and charges"])
@@ -526,7 +525,7 @@ def _parse_structure(self) -> Structure | Molecule:
     def _parse_lattice_atom_pos(
         self,
     ) -> tuple[list[str], list[Vector3D], list[Vector3D], Lattice | None]:
-        """Parse the lattice and atomic positions of the structure
+        """Parse the lattice and atomic positions of the structure.
 
         Returns:
             list[str]: The species symbols for the atoms in the structure
@@ -577,7 +576,7 @@ def _parse_lattice_atom_pos(
 
     @property
     def species(self) -> list[str]:
-        """The list of atomic symbols for all atoms in the structure"""
+        """The list of atomic symbols for all atoms in the structure."""
         if "species" not in self._cache:
             self._cache["species"], self._cache["coords"], self._cache["velocities"], self._cache["lattice"] = (
                 self._parse_lattice_atom_pos()
@@ -586,7 +585,7 @@ def species(self) -> list[str]:
 
     @property
     def coords(self) -> list[Vector3D]:
-        """The cartesian coordinates of the atoms"""
+        """The cartesian coordinates of the atoms."""
         if "coords" not in self._cache:
             self._cache["species"], self._cache["coords"], self._cache["velocities"], self._cache["lattice"] = (
                 self._parse_lattice_atom_pos()
@@ -595,7 +594,7 @@ def coords(self) -> list[Vector3D]:
 
     @property
     def velocities(self) -> list[Vector3D]:
-        """The velocities of the atoms"""
+        """The velocities of the atoms."""
         if "velocities" not in self._cache:
             self._cache["species"], self._cache["coords"], self._cache["velocities"], self._cache["lattice"] = (
                 self._parse_lattice_atom_pos()
@@ -604,7 +603,7 @@ def velocities(self) -> list[Vector3D]:
 
     @property
     def lattice(self) -> Lattice:
-        """The Lattice object for the structure"""
+        """The Lattice object for the structure."""
         if "lattice" not in self._cache:
             self._cache["species"], self._cache["coords"], self._cache["velocities"], self._cache["lattice"] = (
                 self._parse_lattice_atom_pos()
@@ -814,17 +813,17 @@ def results(self) -> dict[str, Any]:
     # Properties from the aims.out header
     @property
     def initial_structure(self) -> Structure | Molecule:
-        """The initial structure for the calculation"""
+        """The initial structure for the calculation."""
         return self._header["initial_structure"]
 
     @property
     def initial_lattice(self) -> Lattice | None:
-        """The initial Lattice of the structure"""
+        """The initial Lattice of the structure."""
         return self._header["initial_lattice"]
 
     @property
     def n_atoms(self) -> int:
-        """The number of atoms in the structure"""
+        """The number of atoms in the structure."""
         return self._header["n_atoms"]
 
     @property
@@ -864,7 +863,7 @@ def k_point_weights(self) -> Sequence[float]:
 
     @property
     def free_energy(self) -> float | None:
-        """The free energy of the calculation"""
+        """The free energy of the calculation."""
         return self.parse_scalar("free_energy")
 
     @property
@@ -877,43 +876,43 @@ def n_iter(self) -> int | None:
 
     @property
     def magmom(self) -> float | None:
-        """The magnetic moment of the structure"""
+        """The magnetic moment of the structure."""
         return self.parse_scalar("magnetic_moment")
 
     @property
     def E_f(self) -> float | None:
-        """The Fermi energy"""
+        """The Fermi energy."""
         return self.parse_scalar("fermi_energy")
 
     @property
     def converged(self) -> bool:
-        """True if the calculation is converged"""
+        """True if the calculation is converged."""
         return (len(self.lines) > 0) and ("Have a nice day." in self.lines[-5:])
 
     @property
     def hirshfeld_charges(self) -> Sequence[float] | None:
-        """The Hirshfeld charges of the system"""
+        """The Hirshfeld charges of the system."""
         if "hirshfeld_charges" not in self._cache:
             self._parse_hirshfeld()
         return self._cache["hirshfeld_charges"]
 
     @property
     def hirshfeld_atomic_dipoles(self) -> Sequence[Vector3D] | None:
-        """The Hirshfeld atomic dipoles of the system"""
+        """The Hirshfeld atomic dipoles of the system."""
         if "hirshfeld_atomic_dipoles" not in self._cache:
             self._parse_hirshfeld()
         return self._cache["hirshfeld_atomic_dipoles"]
 
     @property
     def hirshfeld_volumes(self) -> Sequence[float] | None:
-        """The Hirshfeld atomic dipoles of the system"""
+        """The Hirshfeld atomic dipoles of the system."""
         if "hirshfeld_volumes" not in self._cache:
             self._parse_hirshfeld()
         return self._cache["hirshfeld_volumes"]
 
     @property
     def hirshfeld_dipole(self) -> None | Vector3D:
-        """The Hirshfeld dipole of the system"""
+        """The Hirshfeld dipole of the system."""
         if "hirshfeld_dipole" not in self._cache:
             self._parse_hirshfeld()
 
@@ -921,27 +920,27 @@ def hirshfeld_dipole(self) -> None | Vector3D:
 
     @property
     def vbm(self) -> float:
-        """The valance band maximum"""
+        """The valance band maximum."""
         return self._parse_homo_lumo()["vbm"]
 
     @property
     def cbm(self) -> float:
-        """The conduction band minimnum"""
+        """The conduction band minimnum."""
         return self._parse_homo_lumo()["cbm"]
 
     @property
     def gap(self) -> float:
-        """The band gap"""
+        """The band gap."""
         return self._parse_homo_lumo()["gap"]
 
     @property
     def direct_gap(self) -> float:
-        """The direct bandgap"""
+        """The direct bandgap."""
         return self._parse_homo_lumo()["direct_gap"]
 
 
 def get_lines(content: str | TextIOWrapper) -> list[str]:
-    """Get a list of lines from a str or file of content
+    """Get a list of lines from a str or file of content.
 
     Args:
         content: the content of the file to parse
@@ -955,7 +954,7 @@ def get_lines(content: str | TextIOWrapper) -> list[str]:
 
 
 def get_header_chunk(content: str | TextIOWrapper) -> AimsOutHeaderChunk:
-    """Get the header chunk for an output
+    """Get the header chunk for an output.
 
     Args:
         content (str or TextIOWrapper): the content to parse
@@ -1101,7 +1100,7 @@ def read_aims_header_info(
 def read_aims_output_from_content(
     content: str, index: int | slice = -1, non_convergence_ok: bool = False
 ) -> Structure | Molecule | Sequence[Structure | Molecule]:
-    """Read and aims output file from the content of a file
+    """Read and aims output file from the content of a file.
 
     Args:
       content (str): The content of the file to read
diff --git a/pymatgen/io/aims/sets/__init__.py b/src/pymatgen/io/aims/sets/__init__.py
similarity index 100%
rename from pymatgen/io/aims/sets/__init__.py
rename to src/pymatgen/io/aims/sets/__init__.py
diff --git a/pymatgen/io/aims/sets/base.py b/src/pymatgen/io/aims/sets/base.py
similarity index 99%
rename from pymatgen/io/aims/sets/base.py
rename to src/pymatgen/io/aims/sets/base.py
index 633f65b0f41..c15385d9a2e 100644
--- a/pymatgen/io/aims/sets/base.py
+++ b/src/pymatgen/io/aims/sets/base.py
@@ -12,7 +12,6 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MontyEncoder
-
 from pymatgen.core import Molecule, Structure
 from pymatgen.io.aims.inputs import AimsControlIn, AimsGeometryIn
 from pymatgen.io.aims.parsers import AimsParseError, read_aims_output
@@ -374,7 +373,6 @@ def d2k(
         inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]
 
         Args:
-
             structure (Structure): Contains unit cell and
                 information about boundary conditions.
             kptdensity (float | list[float]): Required k-point
diff --git a/pymatgen/io/aims/sets/bs.py b/src/pymatgen/io/aims/sets/bs.py
similarity index 100%
rename from pymatgen/io/aims/sets/bs.py
rename to src/pymatgen/io/aims/sets/bs.py
diff --git a/pymatgen/io/aims/sets/core.py b/src/pymatgen/io/aims/sets/core.py
similarity index 100%
rename from pymatgen/io/aims/sets/core.py
rename to src/pymatgen/io/aims/sets/core.py
diff --git a/pymatgen/io/ase.py b/src/pymatgen/io/ase.py
similarity index 99%
rename from pymatgen/io/ase.py
rename to src/pymatgen/io/ase.py
index 7058a9d2eee..bae2dbc5a62 100644
--- a/pymatgen/io/ase.py
+++ b/src/pymatgen/io/ase.py
@@ -12,7 +12,6 @@
 
 import numpy as np
 from monty.json import MontyDecoder, MSONable, jsanitize
-
 from pymatgen.core.structure import Molecule, Structure
 
 try:
@@ -36,9 +35,8 @@ def __init__(self, *args, **kwargs):
     from typing import Any
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.structure import SiteCollection
+    from typing_extensions import Self
 
 __author__ = "Shyue Ping Ong, Andrew S. Rosen"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/pymatgen/io/atat.py b/src/pymatgen/io/atat.py
similarity index 99%
rename from pymatgen/io/atat.py
rename to src/pymatgen/io/atat.py
index 7badcab828c..98660051d6b 100644
--- a/pymatgen/io/atat.py
+++ b/src/pymatgen/io/atat.py
@@ -3,7 +3,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.core import Lattice, Structure, get_el_sp
 
 __author__ = "Matthew Horton"
diff --git a/pymatgen/io/babel.py b/src/pymatgen/io/babel.py
similarity index 99%
rename from pymatgen/io/babel.py
rename to src/pymatgen/io/babel.py
index 0d0e19871c4..a648a783831 100644
--- a/pymatgen/io/babel.py
+++ b/src/pymatgen/io/babel.py
@@ -11,7 +11,6 @@
 from typing import TYPE_CHECKING
 
 from monty.dev import requires
-
 from pymatgen.core.structure import IMolecule, Molecule
 
 try:
@@ -20,9 +19,8 @@
     openbabel = pybel = None
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.analysis.graphs import MoleculeGraph
+    from typing_extensions import Self
 
 
 __author__ = "Shyue Ping Ong, Qi Wang"
diff --git a/pymatgen/io/cif.py b/src/pymatgen/io/cif.py
similarity index 99%
rename from pymatgen/io/cif.py
rename to src/pymatgen/io/cif.py
index dfe81b4856e..5020d66d83b 100644
--- a/pymatgen/io/cif.py
+++ b/src/pymatgen/io/cif.py
@@ -19,7 +19,6 @@
 from monty.dev import deprecated
 from monty.io import zopen
 from monty.serialization import loadfn
-
 from pymatgen.core import Composition, DummySpecies, Element, Lattice, PeriodicSite, Species, Structure, get_el_sp
 from pymatgen.core.operations import MagSymmOp, SymmOp
 from pymatgen.electronic_structure.core import Magmom
@@ -33,9 +32,8 @@
     from typing import Any
 
     from numpy.typing import NDArray
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike, Vector3D
+    from typing_extensions import Self
 
 __author__ = "Shyue Ping Ong, Will Richards, Matthew Horton"
 
@@ -1312,7 +1310,7 @@ def get_structures(self, *args, **kwargs) -> list[Structure]:
     def get_bibtex_string(self) -> str:
         """Get BibTeX reference from CIF file.
 
-        args:
+        Args:
             data:
 
         Returns:
@@ -1380,7 +1378,7 @@ def get_bibtex_string(self) -> str:
         return BibliographyData(entries).to_string(bib_format="bibtex")
 
     def as_dict(self) -> dict:
-        """MSONable dict"""
+        """MSONable dict."""
         dct: dict = {}
         for key, val in self._cif.data.items():
             dct[key] = {}
diff --git a/pymatgen/io/common.py b/src/pymatgen/io/common.py
similarity index 99%
rename from pymatgen/io/common.py
rename to src/pymatgen/io/common.py
index 073f26b7935..0949bf08306 100644
--- a/pymatgen/io/common.py
+++ b/src/pymatgen/io/common.py
@@ -11,11 +11,10 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-from scipy.interpolate import RegularGridInterpolator
-
 from pymatgen.core import Element, Site, Structure
 from pymatgen.core.units import ang_to_bohr, bohr_to_angstrom
 from pymatgen.electronic_structure.core import Spin
+from scipy.interpolate import RegularGridInterpolator
 
 if TYPE_CHECKING:
     from pathlib import Path
@@ -113,7 +112,7 @@ def __sub__(self, other):
         return self.linear_add(other, -1.0)
 
     def copy(self) -> Self:
-        """Make a copy of VolumetricData object"""
+        """Make a copy of VolumetricData object."""
         return VolumetricData(
             self.structure,
             {k: v.copy() for k, v in self.data.items()},
diff --git a/pymatgen/io/core.py b/src/pymatgen/io/core.py
similarity index 99%
rename from pymatgen/io/core.py
rename to src/pymatgen/io/core.py
index 1392e8a564e..c4c944706eb 100644
--- a/pymatgen/io/core.py
+++ b/src/pymatgen/io/core.py
@@ -37,9 +37,8 @@
 from monty.json import MSONable
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 
 __author__ = "Ryan Kingsbury"
diff --git a/pymatgen/io/cp2k/__init__.py b/src/pymatgen/io/cp2k/__init__.py
similarity index 100%
rename from pymatgen/io/cp2k/__init__.py
rename to src/pymatgen/io/cp2k/__init__.py
diff --git a/pymatgen/io/cp2k/inputs.py b/src/pymatgen/io/cp2k/inputs.py
similarity index 99%
rename from pymatgen/io/cp2k/inputs.py
rename to src/pymatgen/io/cp2k/inputs.py
index 95ec03833ae..51f90a67a43 100644
--- a/pymatgen/io/cp2k/inputs.py
+++ b/src/pymatgen/io/cp2k/inputs.py
@@ -37,7 +37,6 @@
 from monty.dev import deprecated
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import Element
 from pymatgen.io.cp2k.utils import chunk, postprocessor, preprocessor
 from pymatgen.io.vasp.inputs import Kpoints as VaspKpoints
@@ -48,11 +47,10 @@
     from collections.abc import Sequence
     from typing import Any, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.core.lattice import Lattice
     from pymatgen.core.structure import Molecule, Structure
     from pymatgen.util.typing import Kpoint, Tuple3Ints
+    from typing_extensions import Self
 
 __author__ = "Nicholas Winner"
 __version__ = "2.0"
diff --git a/pymatgen/io/cp2k/outputs.py b/src/pymatgen/io/cp2k/outputs.py
similarity index 99%
rename from pymatgen/io/cp2k/outputs.py
rename to src/pymatgen/io/cp2k/outputs.py
index 83ffea0998b..0fecc2bd98b 100644
--- a/pymatgen/io/cp2k/outputs.py
+++ b/src/pymatgen/io/cp2k/outputs.py
@@ -17,7 +17,6 @@
 from monty.io import zopen
 from monty.json import MSONable, jsanitize
 from monty.re import regrep
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.core.units import Ha_to_eV
 from pymatgen.electronic_structure.bandstructure import BandStructure, BandStructureSymmLine
@@ -662,9 +661,7 @@ def parse_qs_params(self):
         self.data["QS"]["Multi_grid_cutoffs_[a.u.]"] = tmp
 
     def parse_overlap_condition(self):
-        """
-        Retrieve the overlap condition number
-        """
+        """Retrieve the overlap condition number."""
         overlap_condition = re.compile(r"\|A\|\*\|A\^-1\|.+=\s+(-?\d+\.\d+E[+\-]?\d+)\s+Log")
         self.read_pattern(
             {"overlap_condition_number": overlap_condition},
@@ -929,7 +926,7 @@ def parse_opt_steps(self):
         )
 
     def parse_mulliken(self):
-        """Parse the mulliken population analysis info for each step"""
+        """Parse the mulliken population analysis info for each step."""
         header = r"Mulliken Population Analysis.+Net charge"
         pattern = r"\s+(\d)\s+(\w+)\s+(\d+)\s+(-?\d+\.\d+)\s+(-?\d+\.\d+)"
         footer = r".+Total charge"
@@ -1461,7 +1458,7 @@ def parse_raman(self):
 
     @staticmethod
     def _gauss_smear(densities, energies, npts, width):
-        """Return a gaussian smeared DOS"""
+        """Return a gaussian smeared DOS."""
         if not width:
             return densities
 
diff --git a/pymatgen/io/cp2k/sets.py b/src/pymatgen/io/cp2k/sets.py
similarity index 99%
rename from pymatgen/io/cp2k/sets.py
rename to src/pymatgen/io/cp2k/sets.py
index 0e9130c48b0..9af72d01594 100644
--- a/pymatgen/io/cp2k/sets.py
+++ b/src/pymatgen/io/cp2k/sets.py
@@ -24,8 +24,6 @@
 import warnings
 
 import numpy as np
-from ruamel.yaml import YAML
-
 from pymatgen.core import SETTINGS
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Element, Molecule, Structure
@@ -67,6 +65,7 @@
 from pymatgen.io.cp2k.utils import get_truncated_coulomb_cutoff, get_unique_site_indices
 from pymatgen.io.vasp.inputs import Kpoints as VaspKpoints
 from pymatgen.io.vasp.inputs import KpointsSupportedModes
+from ruamel.yaml import YAML
 
 __author__ = "Nicholas Winner"
 __version__ = "2.0"
@@ -1199,9 +1198,7 @@ def activate_robust_minimization(self) -> None:
         self.update({"FORCE_EVAL": {"DFT": {"SCF": {"OT": ot}}}})
 
     def activate_very_strict_minimization(self) -> None:
-        """
-        Method to modify the set to use very strict SCF minimization scheme
-        """
+        """Method to modify the set to use very strict SCF minimization scheme."""
         ot = OrbitalTransformation(
             minimizer="CG",
             preconditioner="FULL_ALL",
diff --git a/pymatgen/io/cp2k/utils.py b/src/pymatgen/io/cp2k/utils.py
similarity index 100%
rename from pymatgen/io/cp2k/utils.py
rename to src/pymatgen/io/cp2k/utils.py
diff --git a/pymatgen/io/cssr.py b/src/pymatgen/io/cssr.py
similarity index 99%
rename from pymatgen/io/cssr.py
rename to src/pymatgen/io/cssr.py
index 97631f3bf28..52d02996815 100644
--- a/pymatgen/io/cssr.py
+++ b/src/pymatgen/io/cssr.py
@@ -6,7 +6,6 @@
 from typing import TYPE_CHECKING
 
 from monty.io import zopen
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 
diff --git a/pymatgen/io/exciting/__init__.py b/src/pymatgen/io/exciting/__init__.py
similarity index 100%
rename from pymatgen/io/exciting/__init__.py
rename to src/pymatgen/io/exciting/__init__.py
diff --git a/pymatgen/io/exciting/inputs.py b/src/pymatgen/io/exciting/inputs.py
similarity index 99%
rename from pymatgen/io/exciting/inputs.py
rename to src/pymatgen/io/exciting/inputs.py
index 95f1db0391d..2a61fa77184 100644
--- a/pymatgen/io/exciting/inputs.py
+++ b/src/pymatgen/io/exciting/inputs.py
@@ -10,7 +10,6 @@
 import scipy.constants as const
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import Element, Lattice, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.symmetry.bandstructure import HighSymmKpath
@@ -161,7 +160,7 @@ def from_str(cls, data: str) -> Self:
     def from_file(cls, filename: str | Path) -> Self:
         """
         Args:
-            filename: Filename
+            filename: Filename.
 
         Returns:
             ExcitingInput
diff --git a/pymatgen/io/feff/MPELNESSet.yaml b/src/pymatgen/io/feff/MPELNESSet.yaml
similarity index 100%
rename from pymatgen/io/feff/MPELNESSet.yaml
rename to src/pymatgen/io/feff/MPELNESSet.yaml
diff --git a/pymatgen/io/feff/MPEXAFSSet.yaml b/src/pymatgen/io/feff/MPEXAFSSet.yaml
similarity index 100%
rename from pymatgen/io/feff/MPEXAFSSet.yaml
rename to src/pymatgen/io/feff/MPEXAFSSet.yaml
diff --git a/pymatgen/io/feff/MPEXELFSSet.yaml b/src/pymatgen/io/feff/MPEXELFSSet.yaml
similarity index 100%
rename from pymatgen/io/feff/MPEXELFSSet.yaml
rename to src/pymatgen/io/feff/MPEXELFSSet.yaml
diff --git a/pymatgen/io/feff/MPXANESSet.yaml b/src/pymatgen/io/feff/MPXANESSet.yaml
similarity index 100%
rename from pymatgen/io/feff/MPXANESSet.yaml
rename to src/pymatgen/io/feff/MPXANESSet.yaml
diff --git a/pymatgen/io/feff/__init__.py b/src/pymatgen/io/feff/__init__.py
similarity index 100%
rename from pymatgen/io/feff/__init__.py
rename to src/pymatgen/io/feff/__init__.py
diff --git a/pymatgen/io/feff/inputs.py b/src/pymatgen/io/feff/inputs.py
similarity index 99%
rename from pymatgen/io/feff/inputs.py
rename to src/pymatgen/io/feff/inputs.py
index 1d02ea6b650..52e95a14521 100644
--- a/pymatgen/io/feff/inputs.py
+++ b/src/pymatgen/io/feff/inputs.py
@@ -15,14 +15,13 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-from tabulate import tabulate
-
 from pymatgen.core import Element, Lattice, Molecule, Structure
 from pymatgen.io.cif import CifParser
 from pymatgen.io.core import ParseError
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.io_utils import clean_lines
 from pymatgen.util.string import str_delimited
+from tabulate import tabulate
 
 if TYPE_CHECKING:
     from typing_extensions import Self
@@ -331,7 +330,6 @@ def from_str(cls, header_str: str) -> Self:
 
     def __str__(self):
         """String representation of Header."""
-
         output = [
             "* This FEFF.inp file generated by pymatgen",
             f"TITLE comment: {self.comment}",
diff --git a/pymatgen/io/feff/outputs.py b/src/pymatgen/io/feff/outputs.py
similarity index 99%
rename from pymatgen/io/feff/outputs.py
rename to src/pymatgen/io/feff/outputs.py
index 133a28c7821..4337ee78741 100644
--- a/pymatgen/io/feff/outputs.py
+++ b/src/pymatgen/io/feff/outputs.py
@@ -13,7 +13,6 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import Element
 from pymatgen.electronic_structure.core import Orbital, Spin
 from pymatgen.electronic_structure.dos import CompleteDos, Dos
diff --git a/pymatgen/io/feff/sets.py b/src/pymatgen/io/feff/sets.py
similarity index 99%
rename from pymatgen/io/feff/sets.py
rename to src/pymatgen/io/feff/sets.py
index 55ddd7fd588..4231f1772ad 100644
--- a/pymatgen/io/feff/sets.py
+++ b/src/pymatgen/io/feff/sets.py
@@ -20,7 +20,6 @@
 from monty.json import MSONable
 from monty.os.path import zpath
 from monty.serialization import loadfn
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.feff.inputs import Atoms, Header, Potential, Tags
 
diff --git a/pymatgen/io/fiesta.py b/src/pymatgen/io/fiesta.py
similarity index 98%
rename from pymatgen/io/fiesta.py
rename to src/pymatgen/io/fiesta.py
index c98b3590f34..dc75893c37a 100644
--- a/pymatgen/io/fiesta.py
+++ b/src/pymatgen/io/fiesta.py
@@ -17,15 +17,13 @@
 
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core.structure import Molecule
 
 if TYPE_CHECKING:
     from pathlib import Path
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 __author__ = "ndardenne"
 __copyright__ = "Copyright 2012, The Materials Project"
@@ -77,7 +75,7 @@ def run(self):
         os.chdir(init_folder)
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "@module": type(self).__module__,
             "@class": type(self).__name__,
@@ -173,7 +171,7 @@ def bse_run(self):
             os.chdir(init_folder)
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "@module": type(self).__module__,
             "@class": type(self).__name__,
@@ -186,7 +184,7 @@ def as_dict(self):
     def from_dict(cls, dct: dict) -> Self:
         """
         Args:
-            dct (dict): Dict representation
+            dct (dict): Dict representation.
 
         Returns:
             FiestaRun
@@ -265,7 +263,7 @@ def _parse_file(lines):
         return basis_set
 
     def set_n_nlmo(self):
-        """the number of nlm orbitals for the basis set"""
+        """The number of nlm orbitals for the basis set."""
         n_nlm_orbs = 0
 
         data_tmp = self.data
@@ -311,7 +309,7 @@ def __init__(
             Exc_DFT_option: dict
             COHSEX_options: dict
             GW_options: dict
-            BSE_TDDFT_options: dict
+            BSE_TDDFT_options: dict.
         """
         self._mol = mol
         self.correlation_grid = correlation_grid or {"dE_grid": "0.500", "n_grid": "14"}
@@ -352,7 +350,7 @@ def set_auxiliary_basis_set(self, folder, auxiliary_folder, auxiliary_basis_set_
                     shutil.copyfile(f"{auxiliary_folder}/{file}", f"{folder}/{specie}2.ion")
 
     def set_gw_options(self, nv_band=10, nc_band=10, n_iteration=5, n_grid=6, dE_grid=0.5):
-        """Set parameters in cell.in for a GW computation
+        """Set parameters in cell.in for a GW computation.
 
         Args:
             nv__band: number of valence bands to correct with GW
@@ -373,7 +371,7 @@ def make_full_bse_densities_folder(folder):
         return "makedirs FULL_BSE_Densities folder"
 
     def set_bse_options(self, n_excitations=10, nit_bse=200):
-        """Set parameters in cell.in for a BSE computation
+        """Set parameters in cell.in for a BSE computation.
 
         Args:
             nv_bse: number of valence bands
@@ -386,7 +384,7 @@ def set_bse_options(self, n_excitations=10, nit_bse=200):
     def dump_bse_data_in_gw_run(self, BSE_dump=True):
         """
         Args:
-            BSE_dump: bool
+            BSE_dump: bool.
 
         Returns:
             set the "do_bse" variable to one in cell.in
@@ -399,7 +397,7 @@ def dump_bse_data_in_gw_run(self, BSE_dump=True):
     def dump_tddft_data_in_gw_run(self, tddft_dump: bool = True):
         """
         Args:
-            TDDFT_dump: bool
+            TDDFT_dump: bool.
 
         Returns:
             set the do_tddft variable to one in cell.in
@@ -528,7 +526,7 @@ def __str__(self):
         )
 
     def write_file(self, filename: str | Path) -> None:
-        """Write FiestaInput to a file
+        """Write FiestaInput to a file.
 
         Args:
             filename: Filename.
@@ -537,7 +535,7 @@ def write_file(self, filename: str | Path) -> None:
             file.write(str(self))
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "mol": self._mol.as_dict(),
             "correlation_grid": self.correlation_grid,
@@ -551,7 +549,7 @@ def as_dict(self):
     def from_dict(cls, dct: dict) -> Self:
         """
         Args:
-            dct (dict): Dict representation
+            dct (dict): Dict representation.
 
         Returns:
             FiestaInput
diff --git a/pymatgen/io/gaussian.py b/src/pymatgen/io/gaussian.py
similarity index 99%
rename from pymatgen/io/gaussian.py
rename to src/pymatgen/io/gaussian.py
index 5372aa106bb..36102e6c334 100644
--- a/pymatgen/io/gaussian.py
+++ b/src/pymatgen/io/gaussian.py
@@ -9,14 +9,13 @@
 import numpy as np
 import scipy.constants as cst
 from monty.io import zopen
-from scipy.stats import norm
-
 from pymatgen.core import Composition, Element, Molecule
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.units import Ha_to_eV
 from pymatgen.electronic_structure.core import Spin
 from pymatgen.util.coord import get_angle
 from pymatgen.util.plotting import pretty_plot
+from scipy.stats import norm
 
 if TYPE_CHECKING:
     from pathlib import Path
@@ -444,7 +443,7 @@ def write_file(self, filename, cart_coords=False):
             file.write(self.to_str(cart_coords))
 
     def as_dict(self):
-        """MSONable dict"""
+        """MSONable dict."""
         return {
             "@module": type(self).__module__,
             "@class": type(self).__name__,
@@ -464,7 +463,7 @@ def as_dict(self):
     def from_dict(cls, dct: dict) -> Self:
         """
         Args:
-            dct: dict
+            dct: dict.
 
         Returns:
             GaussianInput
@@ -1151,7 +1150,6 @@ def get_scan_plot(self, coords=None):
         Args:
             coords: internal coordinate name to use as abscissa.
         """
-
         ax = pretty_plot(12, 8)
 
         dct = self.read_scan()
diff --git a/pymatgen/io/icet.py b/src/pymatgen/io/icet.py
similarity index 99%
rename from pymatgen/io/icet.py
rename to src/pymatgen/io/icet.py
index 8c0bffaf90c..70620edef36 100644
--- a/pymatgen/io/icet.py
+++ b/src/pymatgen/io/icet.py
@@ -160,7 +160,6 @@ def run(self) -> Sqs:
         Returns:
             pymatgen Sqs object
         """
-
         sqs_structures = self.sqs_getter()
         for idx in range(len(sqs_structures)):
             sqs_structures[idx]["structure"] = AseAtomsAdaptor.get_structure(sqs_structures[idx]["structure"])
@@ -235,7 +234,6 @@ def enumerate_sqs_structures(self, cluster_space: _ClusterSpace | None = None) -
                     "objective_function": SQS objective function,
                 }
         """
-
         # Translate concentrations to the format required for concentration
         # restricted enumeration
         cr: dict[str, tuple] = {}
diff --git a/pymatgen/io/jarvis.py b/src/pymatgen/io/jarvis.py
similarity index 100%
rename from pymatgen/io/jarvis.py
rename to src/pymatgen/io/jarvis.py
diff --git a/pymatgen/io/lammps/CoeffsDataType.yaml b/src/pymatgen/io/lammps/CoeffsDataType.yaml
similarity index 100%
rename from pymatgen/io/lammps/CoeffsDataType.yaml
rename to src/pymatgen/io/lammps/CoeffsDataType.yaml
diff --git a/pymatgen/io/lammps/__init__.py b/src/pymatgen/io/lammps/__init__.py
similarity index 100%
rename from pymatgen/io/lammps/__init__.py
rename to src/pymatgen/io/lammps/__init__.py
diff --git a/pymatgen/io/lammps/data.py b/src/pymatgen/io/lammps/data.py
similarity index 99%
rename from pymatgen/io/lammps/data.py
rename to src/pymatgen/io/lammps/data.py
index 69d9d834853..46ac9b97765 100644
--- a/pymatgen/io/lammps/data.py
+++ b/src/pymatgen/io/lammps/data.py
@@ -27,20 +27,18 @@
 from monty.io import zopen
 from monty.json import MSONable
 from monty.serialization import loadfn
-from ruamel.yaml import YAML
-
 from pymatgen.core import Element, Lattice, Molecule, Structure
 from pymatgen.core.operations import SymmOp
 from pymatgen.util.io_utils import clean_lines
+from ruamel.yaml import YAML
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
     from typing import Any, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.core.sites import Site
     from pymatgen.core.structure import SiteCollection
+    from typing_extensions import Self
 
 __author__ = "Kiran Mathew, Zhi Deng, Tingzheng Hou"
 __copyright__ = "Copyright 2018, The Materials Virtual Lab"
diff --git a/pymatgen/io/lammps/generators.py b/src/pymatgen/io/lammps/generators.py
similarity index 99%
rename from pymatgen/io/lammps/generators.py
rename to src/pymatgen/io/lammps/generators.py
index d4b0cbd1263..5e1c0a30950 100644
--- a/pymatgen/io/lammps/generators.py
+++ b/src/pymatgen/io/lammps/generators.py
@@ -15,7 +15,6 @@
 from string import Template
 
 from monty.io import zopen
-
 from pymatgen.core import Structure
 from pymatgen.io.core import InputGenerator
 from pymatgen.io.lammps.data import CombinedData, LammpsData
@@ -111,7 +110,7 @@ def __init__(
         force_field: str = "Unspecified force field!",
         keep_stages: bool = False,
     ) -> None:
-        """
+        r"""
         Args:
             template: Path (string) to the template file used to create the InputFile for LAMMPS.
             units: units to be used for the LAMMPS calculation (see LAMMPS docs).
diff --git a/pymatgen/io/lammps/inputs.py b/src/pymatgen/io/lammps/inputs.py
similarity index 99%
rename from pymatgen/io/lammps/inputs.py
rename to src/pymatgen/io/lammps/inputs.py
index 565feea80bf..5ea8477d5fd 100644
--- a/pymatgen/io/lammps/inputs.py
+++ b/src/pymatgen/io/lammps/inputs.py
@@ -19,7 +19,6 @@
 from monty.dev import deprecated
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import __version__ as CURRENT_VER
 from pymatgen.io.core import InputFile
 from pymatgen.io.lammps.data import CombinedData, LammpsData
@@ -28,9 +27,8 @@
 if TYPE_CHECKING:
     from os import PathLike
 
-    from typing_extensions import Self
-
     from pymatgen.io.core import InputSet
+    from typing_extensions import Self
 
 __author__ = "Kiran Mathew, Brandon Wood, Zhi Deng, Manas Likhit, Guillaume Brunin (Matgenix)"
 __copyright__ = "Copyright 2018, The Materials Virtual Lab"
diff --git a/pymatgen/io/lammps/outputs.py b/src/pymatgen/io/lammps/outputs.py
similarity index 99%
rename from pymatgen/io/lammps/outputs.py
rename to src/pymatgen/io/lammps/outputs.py
index 033a7d58b4a..b8e9688c06d 100644
--- a/pymatgen/io/lammps/outputs.py
+++ b/src/pymatgen/io/lammps/outputs.py
@@ -14,7 +14,6 @@
 import pandas as pd
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.io.lammps.data import LammpsBox
 
 if TYPE_CHECKING:
diff --git a/pymatgen/io/lammps/sets.py b/src/pymatgen/io/lammps/sets.py
similarity index 99%
rename from pymatgen/io/lammps/sets.py
rename to src/pymatgen/io/lammps/sets.py
index d61510f3d67..54e63afd5f2 100644
--- a/pymatgen/io/lammps/sets.py
+++ b/src/pymatgen/io/lammps/sets.py
@@ -18,9 +18,8 @@
 from pymatgen.io.lammps.inputs import LammpsInputFile
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 __author__ = "Ryan Kingsbury, Guillaume Brunin (Matgenix)"
 __copyright__ = "Copyright 2021, The Materials Project"
diff --git a/pymatgen/io/lammps/templates/md.template b/src/pymatgen/io/lammps/templates/md.template
similarity index 100%
rename from pymatgen/io/lammps/templates/md.template
rename to src/pymatgen/io/lammps/templates/md.template
diff --git a/pymatgen/io/lammps/templates/minimization.template b/src/pymatgen/io/lammps/templates/minimization.template
similarity index 100%
rename from pymatgen/io/lammps/templates/minimization.template
rename to src/pymatgen/io/lammps/templates/minimization.template
diff --git a/pymatgen/io/lammps/templates/msd.template b/src/pymatgen/io/lammps/templates/msd.template
similarity index 100%
rename from pymatgen/io/lammps/templates/msd.template
rename to src/pymatgen/io/lammps/templates/msd.template
diff --git a/pymatgen/io/lammps/templates/thermalization.template b/src/pymatgen/io/lammps/templates/thermalization.template
similarity index 100%
rename from pymatgen/io/lammps/templates/thermalization.template
rename to src/pymatgen/io/lammps/templates/thermalization.template
diff --git a/pymatgen/io/lammps/utils.py b/src/pymatgen/io/lammps/utils.py
similarity index 99%
rename from pymatgen/io/lammps/utils.py
rename to src/pymatgen/io/lammps/utils.py
index f28c696d331..cc8537d8af6 100644
--- a/pymatgen/io/lammps/utils.py
+++ b/src/pymatgen/io/lammps/utils.py
@@ -11,7 +11,6 @@
 import numpy as np
 from monty.dev import deprecated
 from monty.tempfile import ScratchDir
-
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.structure import Molecule
 from pymatgen.io.babel import BabelMolAdaptor
@@ -363,7 +362,6 @@ def convert_obatoms_to_molecule(
         Returns:
             Molecule object
         """
-
         if residue_name is not None and not hasattr(self, "map_residue_to_mol"):
             self._set_residue_map()
 
diff --git a/pymatgen/io/lmto.py b/src/pymatgen/io/lmto.py
similarity index 99%
rename from pymatgen/io/lmto.py
rename to src/pymatgen/io/lmto.py
index c784c146412..0cd651ff578 100644
--- a/pymatgen/io/lmto.py
+++ b/src/pymatgen/io/lmto.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.io import zopen
-
 from pymatgen.core.structure import Structure
 from pymatgen.core.units import Ry_to_eV, bohr_to_angstrom
 from pymatgen.electronic_structure.core import Spin
diff --git a/pymatgen/io/lobster/__init__.py b/src/pymatgen/io/lobster/__init__.py
similarity index 100%
rename from pymatgen/io/lobster/__init__.py
rename to src/pymatgen/io/lobster/__init__.py
diff --git a/pymatgen/io/lobster/inputs.py b/src/pymatgen/io/lobster/inputs.py
similarity index 99%
rename from pymatgen/io/lobster/inputs.py
rename to src/pymatgen/io/lobster/inputs.py
index bb57e4c4b9d..f3759a38b93 100644
--- a/pymatgen/io/lobster/inputs.py
+++ b/src/pymatgen/io/lobster/inputs.py
@@ -22,7 +22,6 @@
 from monty.io import zopen
 from monty.json import MSONable
 from monty.serialization import loadfn
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.vasp import Vasprun
 from pymatgen.io.vasp.inputs import Incar, Kpoints, Potcar
@@ -32,10 +31,9 @@
 if TYPE_CHECKING:
     from typing import Any, ClassVar, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.core.composition import Composition
     from pymatgen.util.typing import PathLike, Tuple3Ints
+    from typing_extensions import Self
 
 MODULE_DIR = os.path.dirname(os.path.abspath(__file__))
 
@@ -264,7 +262,7 @@ def write_lobsterin(
                         file.write(f"{type(self).LIST_KEYWORDS[key]} {value}\n")
 
     def as_dict(self) -> dict:
-        """MSONable dict"""
+        """MSONable dict."""
         dct = dict(self)
         dct["@module"] = type(self).__module__
         dct["@class"] = type(self).__name__
@@ -686,7 +684,6 @@ def standard_calculations_from_vasp_files(
         Returns:
             Lobsterin with standard settings
         """
-
         warnings.warn(
             "Always check and test the provided basis functions. The spilling of your Lobster calculation might help"
         )
diff --git a/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
similarity index 100%
rename from pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
rename to src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_max.yaml
diff --git a/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
similarity index 100%
rename from pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
rename to src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_min.yaml
diff --git a/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml b/src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
similarity index 100%
rename from pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
rename to src/pymatgen/io/lobster/lobster_basis/BASIS_PBE_54_standard.yaml
diff --git a/pymatgen/io/lobster/lobsterenv.py b/src/pymatgen/io/lobster/lobsterenv.py
similarity index 99%
rename from pymatgen/io/lobster/lobsterenv.py
rename to src/pymatgen/io/lobster/lobsterenv.py
index 4f1a1cc56e9..7982b025c99 100644
--- a/pymatgen/io/lobster/lobsterenv.py
+++ b/src/pymatgen/io/lobster/lobsterenv.py
@@ -20,7 +20,6 @@
 
 import numpy as np
 from monty.dev import deprecated
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import LocalGeometryFinder
 from pymatgen.analysis.chemenv.coordination_environments.structure_environments import LightStructureEnvironments
@@ -32,10 +31,9 @@
 from pymatgen.util.due import Doi, due
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core import Structure
     from pymatgen.core.periodic_table import Element
+    from typing_extensions import Self
 
 __author__ = "Janine George"
 __copyright__ = "Copyright 2021, The Materials Project"
@@ -388,7 +386,7 @@ def get_light_structure_environment(self, only_cation_environments=False, only_i
     def get_info_icohps_to_neighbors(self, isites=None, onlycation_isites=True):
         """Get information on the icohps of neighbors for certain sites as identified by their site id.
         This is useful for plotting the relevant cohps of a site in the structure.
-        (could be ICOOPLIST.lobster or ICOHPLIST.lobster or ICOBILIST.lobster)
+        (could be ICOOPLIST.lobster or ICOHPLIST.lobster or ICOBILIST.lobster).
 
         Args:
             isites: list of site ids. If isite==None, all isites will be used to add the icohps of the neighbors
@@ -1137,7 +1135,7 @@ def _determine_unit_cell(site):
 
     def _adapt_extremum_to_add_cond(self, list_icohps, percentage):
         """
-        Convinicence method for returning the extremum of the given icohps or icoops or icobis list
+        Convinicence method for returning the extremum of the given icohps or icoops or icobis list.
 
         Args:
             list_icohps: can be a list of icohps or icobis or icobis
@@ -1145,7 +1143,6 @@ def _adapt_extremum_to_add_cond(self, list_icohps, percentage):
         Returns:
             float: min value of input list of icohps / max value of input list of icobis or icobis
         """
-
         which_extr = min if not self.are_coops and not self.are_cobis else max
         return which_extr(list_icohps) * percentage
 
diff --git a/pymatgen/io/lobster/outputs.py b/src/pymatgen/io/lobster/outputs.py
similarity index 99%
rename from pymatgen/io/lobster/outputs.py
rename to src/pymatgen/io/lobster/outputs.py
index e1f8a39d92b..d17c550ba9b 100644
--- a/pymatgen/io/lobster/outputs.py
+++ b/src/pymatgen/io/lobster/outputs.py
@@ -22,7 +22,6 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.bandstructure import LobsterBandStructureSymmLine
 from pymatgen.electronic_structure.core import Orbital, Spin
@@ -279,7 +278,6 @@ def _get_bond_data(line: str, are_multi_center_cobis: bool = False) -> dict:
             indices, a tuple containing the orbitals (if orbital-resolved),
             and a label for the orbitals (if orbital-resolved).
         """
-
         if not are_multi_center_cobis:
             line_new = line.rsplit("(", 1)
             length = float(line_new[-1][:-1])
@@ -358,7 +356,7 @@ def __init__(
             filename: Name of the ICOHPLIST file. If it is None, the default
               file name will be chosen, depending on the value of are_coops
             is_spin_polarized: Boolean to indicate if the calculation is spin polarized
-            icohpcollection: IcohpCollection Object
+            icohpcollection: IcohpCollection Object.
 
         """
         self._filename = filename
@@ -543,12 +541,11 @@ def __init__(
         filename: PathLike | None = "NcICOBILIST.lobster",
     ) -> None:
         """
-        LOBSTER < 4.1.0: no COBI/ICOBI/NcICOBI
+        LOBSTER < 4.1.0: no COBI/ICOBI/NcICOBI.
 
         Args:
             filename: Name of the NcICOBILIST file.
         """
-
         # LOBSTER list files have an extra trailing blank line
         # and we don't need the header.
         with zopen(filename, mode="rt") as file:
@@ -617,9 +614,7 @@ def __init__(
 
     @property
     def ncicobi_list(self) -> dict[Any, dict[str, Any]]:
-        """
-        Returns: ncicobilist.
-        """
+        """Returns: ncicobilist."""
         ncicobi_list = {}
         for idx in range(len(self.list_labels)):
             ncicobi_list[str(idx + 1)] = {
@@ -748,32 +743,32 @@ def _parse_doscar(self):
 
     @property
     def completedos(self) -> LobsterCompleteDos:
-        """LobsterCompleteDos"""
+        """LobsterCompleteDos."""
         return self._completedos
 
     @property
     def pdos(self) -> list:
-        """Projected DOS"""
+        """Projected DOS."""
         return self._pdos
 
     @property
     def tdos(self) -> Dos:
-        """Total DOS"""
+        """Total DOS."""
         return self._tdos
 
     @property
     def energies(self) -> np.ndarray:
-        """Energies"""
+        """Energies."""
         return self._energies
 
     @property
     def tdensities(self) -> dict[Spin, np.ndarray]:
-        """total densities as a np.ndarray"""
+        """Total densities as a np.ndarray."""
         return self._tdensities
 
     @property
     def itdensities(self) -> dict[Spin, np.ndarray]:
-        """integrated total densities as a np.ndarray"""
+        """Integrated total densities as a np.ndarray."""
         return self._itdensities
 
     @property
@@ -809,7 +804,7 @@ def __init__(
             atomlist: list of atoms in the structure
             types: list of unique species in the structure
             mulliken: list of Mulliken charges
-            loewdin: list of Loewdin charges
+            loewdin: list of Loewdin charges.
         """
         self._filename = filename
         self.num_atoms = num_atoms
@@ -833,7 +828,7 @@ def __init__(
                 self.loewdin += [float(line[3])]
 
     def get_structure_with_charges(self, structure_filename: PathLike) -> Structure:
-        """Get a Structure with Mulliken and Loewdin charges as site properties
+        """Get a Structure with Mulliken and Loewdin charges as site properties.
 
         Args:
             structure_filename: filename of POSCAR
@@ -930,7 +925,7 @@ def __init__(self, filename: PathLike | None, **kwargs) -> None:
         """
         Args:
             filename: The lobsterout file.
-            **kwargs: dict to initialize Lobsterout instance
+            **kwargs: dict to initialize Lobsterout instance.
         """
         self.filename = filename
         if kwargs:
@@ -1043,7 +1038,7 @@ def get_doc(self) -> dict[str, Any]:
         }
 
     def as_dict(self) -> dict:
-        """MSONable dict"""
+        """MSONable dict."""
         dct = dict(vars(self))
         dct["@module"] = type(self).__module__
         dct["@class"] = type(self).__name__
@@ -1225,7 +1220,7 @@ def __init__(
                 Instead, the Fermi energy from the DFT run can be provided. Then,
                 this value should be set to None.
             structure (Structure): Structure object.
-            efermi (float): fermi energy in eV
+            efermi (float): fermi energy in eV.
         """
         warnings.warn("Make sure all relevant FATBAND files were generated and read in!")
         warnings.warn("Use Lobster 3.2.0 or newer for fatband calculations!")
@@ -1419,6 +1414,7 @@ def get_bandstructure(self) -> LobsterBandStructureSymmLine:
 
 class Bandoverlaps(MSONable):
     """Read in bandOverlaps.lobster files. These files are not created during every Lobster run.
+
     Attributes:
         band_overlaps_dict (dict[Spin, Dict[str, Dict[str, Union[float, np.ndarray]]]]): A dictionary
             containing the band overlap data of the form: {spin: {"kpoint as string": {"maxDeviation":
@@ -1458,7 +1454,7 @@ def __init__(
 
     def _read(self, contents: list, spin_numbers: list):
         """
-        Will read in all contents of the file
+        Will read in all contents of the file.
 
         Args:
             contents: list of strings
@@ -1506,7 +1502,7 @@ def _read(self, contents: list, spin_numbers: list):
 
     def has_good_quality_maxDeviation(self, limit_maxDeviation: float = 0.1) -> bool:
         """
-        Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation
+        Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation.
 
         Args:
             limit_maxDeviation: limit of the maxDeviation
@@ -1587,7 +1583,7 @@ def __init__(self, filename: str = "GROSSPOP.lobster", list_dict_grosspop: list[
         """
         Args:
             filename: filename of the "GROSSPOP.lobster" file
-            list_dict_grosspop: List of dictionaries including all information about the gross populations
+            list_dict_grosspop: List of dictionaries including all information about the gross populations.
         """
         # opens file
         self._filename = filename
@@ -1613,7 +1609,7 @@ def __init__(self, filename: str = "GROSSPOP.lobster", list_dict_grosspop: list[
                         self.list_dict_grosspop += [small_dict]
 
     def get_structure_with_total_grosspop(self, structure_filename: str) -> Structure:
-        """Get a Structure with Mulliken and Loewdin total grosspopulations as site properties
+        """Get a Structure with Mulliken and Loewdin total grosspopulations as site properties.
 
         Args:
             structure_filename (str): filename of POSCAR
@@ -1888,7 +1884,7 @@ def __init__(
             sitepotentials_loewdin: Loewdin site potential
             sitepotentials_mulliken: Mulliken site potential
             madelungenergies_loewdin: Madelung energy based on the Loewdin approach
-            madelungenergies_mulliken: Madelung energy based on the Mulliken approach
+            madelungenergies_mulliken: Madelung energy based on the Mulliken approach.
         """
         self._filename = filename
         self.ewald_splitting = [] if ewald_splitting is None else ewald_splitting
@@ -1923,7 +1919,7 @@ def __init__(
             self.madelungenergies_loewdin = float(data[self.num_atoms + 1].split()[4])
 
     def get_structure_with_site_potentials(self, structure_filename):
-        """Get a Structure with Mulliken and Loewdin charges as site properties
+        """Get a Structure with Mulliken and Loewdin charges as site properties.
 
         Args:
             structure_filename: filename of POSCAR
@@ -2058,9 +2054,8 @@ def __init__(self, e_fermi=None, filename: str = "hamiltonMatrices.lobster"):
         Args:
             filename: filename for the hamiltonMatrices file, typically "hamiltonMatrices.lobster".
             e_fermi: fermi level in eV for the structure only
-            relevant if input file contains hamilton matrices data
+            relevant if input file contains hamilton matrices data.
         """
-
         self._filename = filename
         # hamiltonMatrices
         with zopen(self._filename, mode="rt") as file:
diff --git a/pymatgen/io/nwchem.py b/src/pymatgen/io/nwchem.py
similarity index 99%
rename from pymatgen/io/nwchem.py
rename to src/pymatgen/io/nwchem.py
index 04686e878f7..8b39dcb40e3 100644
--- a/pymatgen/io/nwchem.py
+++ b/src/pymatgen/io/nwchem.py
@@ -29,7 +29,6 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.analysis.excitation import ExcitationSpectrum
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.core.units import Energy, FloatWithUnit
diff --git a/pymatgen/io/openff.py b/src/pymatgen/io/openff.py
similarity index 99%
rename from pymatgen/io/openff.py
rename to src/pymatgen/io/openff.py
index a3f06767909..bef308811d5 100644
--- a/pymatgen/io/openff.py
+++ b/src/pymatgen/io/openff.py
@@ -6,7 +6,6 @@
 from pathlib import Path
 
 import numpy as np
-
 import pymatgen
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.local_env import OpenBabelNN, metal_edge_extender
@@ -78,7 +77,7 @@ def mol_graph_to_openff_mol(mol_graph: MoleculeGraph) -> tk.Molecule:
 
 def mol_graph_from_openff_mol(molecule: tk.Molecule) -> MoleculeGraph:
     """
-    This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx
+    This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx.
 
     Args:
         molecule (tk.Molecule): The OpenFF Molecule to convert.
diff --git a/pymatgen/io/packmol.py b/src/pymatgen/io/packmol.py
similarity index 98%
rename from pymatgen/io/packmol.py
rename to src/pymatgen/io/packmol.py
index b234d7f11ec..d1f1f7f6c6a 100644
--- a/pymatgen/io/packmol.py
+++ b/src/pymatgen/io/packmol.py
@@ -26,7 +26,6 @@ class that provides a run() method for running packmol locally.
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.core import Molecule
 from pymatgen.io.core import InputGenerator, InputSet
 
@@ -41,9 +40,7 @@ class that provides a run() method for running packmol locally.
 
 
 class PackmolSet(InputSet):
-    """
-    InputSet for the Packmol software. This class defines several attributes related to.
-    """
+    """InputSet for the Packmol software. This class defines several attributes related to."""
 
     def run(self, path: PathLike, timeout=30):
         """Run packmol and write out the packed structure.
diff --git a/pymatgen/io/phonopy.py b/src/pymatgen/io/phonopy.py
similarity index 99%
rename from pymatgen/io/phonopy.py
rename to src/pymatgen/io/phonopy.py
index e0fda1c8e33..6e156b2e2e5 100644
--- a/pymatgen/io/phonopy.py
+++ b/src/pymatgen/io/phonopy.py
@@ -5,14 +5,13 @@
 import numpy as np
 from monty.dev import requires
 from monty.serialization import loadfn
-from scipy.interpolate import InterpolatedUnivariateSpline
-
 from pymatgen.core import Lattice, Structure
 from pymatgen.phonon.bandstructure import PhononBandStructure, PhononBandStructureSymmLine
 from pymatgen.phonon.dos import CompletePhononDos, PhononDos
 from pymatgen.phonon.gruneisen import GruneisenParameter, GruneisenPhononBandStructureSymmLine
 from pymatgen.phonon.thermal_displacements import ThermalDisplacementMatrices
 from pymatgen.symmetry.bandstructure import HighSymmKpath
+from scipy.interpolate import InterpolatedUnivariateSpline
 
 try:
     from phonopy import Phonopy
@@ -644,7 +643,7 @@ def get_thermal_displacement_matrices(
     thermal_displacements_yaml="thermal_displacement_matrices.yaml", structure_path="POSCAR"
 ):
     """Read "thermal_displacement_matrices.yaml" from phonopy and return a list of
-    ThermalDisplacementMatrices objects
+    ThermalDisplacementMatrices objects.
 
     Args:
         thermal_displacements_yaml: path to thermal_displacement_matrices.yaml
diff --git a/pymatgen/io/prismatic.py b/src/pymatgen/io/prismatic.py
similarity index 100%
rename from pymatgen/io/prismatic.py
rename to src/pymatgen/io/prismatic.py
diff --git a/pymatgen/io/pwmat/__init__.py b/src/pymatgen/io/pwmat/__init__.py
similarity index 100%
rename from pymatgen/io/pwmat/__init__.py
rename to src/pymatgen/io/pwmat/__init__.py
diff --git a/pymatgen/io/pwmat/inputs.py b/src/pymatgen/io/pwmat/inputs.py
similarity index 98%
rename from pymatgen/io/pwmat/inputs.py
rename to src/pymatgen/io/pwmat/inputs.py
index 6475a6b195d..1051405ffe9 100644
--- a/pymatgen/io/pwmat/inputs.py
+++ b/src/pymatgen/io/pwmat/inputs.py
@@ -8,14 +8,12 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import Lattice, Structure
 from pymatgen.symmetry.kpath import KPathSeek
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 __author__ = "Hanyu Liu"
 __email__ = "domainofbuaa@gmail.com"
@@ -27,7 +25,7 @@ class LineLocator(MSONable):
 
     @staticmethod
     def locate_all_lines(file_path: PathLike, content: str, exclusion: str = "") -> list[int]:
-        """Locate the line in file where a certain paragraph of text is located (return all indices)
+        """Locate the line in file where a certain paragraph of text is located (return all indices).
 
         Args:
             file_path (PathLike): Absolute path to file.
@@ -51,7 +49,7 @@ class ListLocator(MSONable):
 
     @staticmethod
     def locate_all_lines(strs_lst: list[str], content: str, exclusion: str = "") -> list[int]:
-        """Locate the elements in list where a certain paragraph of text is located (return all indices)
+        """Locate the elements in list where a certain paragraph of text is located (return all indices).
 
         Args:
             strs_lst (list[str]): List of strings.
@@ -68,7 +66,7 @@ def locate_all_lines(strs_lst: list[str], content: str, exclusion: str = "") ->
 
 
 class ACExtractorBase(ABC):
-    """A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible"""
+    """A parent class of ACExtractor and ACstrExtractor, ensuring that they are as consistent as possible."""
 
     @abstractmethod
     def get_n_atoms(self) -> int:
@@ -76,28 +74,28 @@ def get_n_atoms(self) -> int:
 
     @abstractmethod
     def get_lattice(self) -> np.ndarray:
-        """Get the lattice of structure defined by atom.config file"""
+        """Get the lattice of structure defined by atom.config file."""
 
     @abstractmethod
     def get_types(self) -> np.ndarray:
-        """Get atomic number of atoms in structure defined by atom.config file"""
+        """Get atomic number of atoms in structure defined by atom.config file."""
 
     @abstractmethod
     def get_coords(self) -> np.ndarray:
-        """Get fractional coordinates of atoms in structure defined by atom.config file"""
+        """Get fractional coordinates of atoms in structure defined by atom.config file."""
 
     @abstractmethod
     def get_magmoms(self) -> np.ndarray:
-        """Get atomic magmoms of atoms in structure defined by atom.config file"""
+        """Get atomic magmoms of atoms in structure defined by atom.config file."""
 
 
 class ACExtractor(ACExtractorBase):
-    """Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms"""
+    """Extract information contained in atom.config : number of atoms, lattice, types, frac_coords, magmoms."""
 
     def __init__(self, file_path: PathLike) -> None:
-        """Initialization function
+        """Initialization function.
 
-        Args
+        Args:
             file_path (str): The absolute path of atom.config file.
         """
         self.atom_config_path = file_path
@@ -405,7 +403,7 @@ def from_str(cls, data: str, mag: bool = False) -> Self:
 
     @classmethod
     def from_file(cls, filename: PathLike, mag: bool = False) -> Self:
-        """Get a AtomConfig from a file
+        """Get a AtomConfig from a file.
 
         Args:
             filename (PathLike): File name containing AtomConfig data
@@ -468,7 +466,7 @@ def write_file(self, filename: PathLike, **kwargs):
     def as_dict(self):
         """
         Returns:
-            dict
+            dict.
         """
         return {
             "@module": type(self).__module__,
diff --git a/pymatgen/io/pwmat/outputs.py b/src/pymatgen/io/pwmat/outputs.py
similarity index 98%
rename from pymatgen/io/pwmat/outputs.py
rename to src/pymatgen/io/pwmat/outputs.py
index 8013be25dc5..0ebd966efd2 100644
--- a/pymatgen/io/pwmat/outputs.py
+++ b/src/pymatgen/io/pwmat/outputs.py
@@ -8,7 +8,6 @@
 import numpy as np
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.io.pwmat.inputs import ACstrExtractor, AtomConfig, LineLocator
 
 if TYPE_CHECKING:
@@ -154,10 +153,10 @@ def _parse_sefv(self) -> list[dict]:
 
 
 class OutFermi(MSONable):
-    """Extract fermi energy (eV) from OUT.FERMI"""
+    """Extract fermi energy (eV) from OUT.FERMI."""
 
     def __init__(self, filename: PathLike):
-        """Initialization function
+        """Initialization function.
 
         Args:
             filename (PathLike): The absolute path of OUT.FERMI file.
@@ -318,7 +317,7 @@ class DosSpin(MSONable):
     """Extract information of DOS from DOS_SPIN file:
     - DOS.totalspin, DOS.totalspin_projected
     - DOS.spinup, DOS.spinup_projected
-    - DOS.spindown, DOS.spindown_projected
+    - DOS.spindown, DOS.spindown_projected.
     """
 
     def __init__(self, filename: PathLike):
@@ -343,7 +342,7 @@ def _parse(self):
 
     @property
     def labels(self) -> list[str]:
-        """The name of the partial density of states"""
+        """The name of the partial density of states."""
         return self._labels
 
     @property
diff --git a/pymatgen/io/pwscf.py b/src/pymatgen/io/pwscf.py
similarity index 99%
rename from pymatgen/io/pwscf.py
rename to src/pymatgen/io/pwscf.py
index 73aa43f4a55..2af861b9941 100644
--- a/pymatgen/io/pwscf.py
+++ b/src/pymatgen/io/pwscf.py
@@ -8,7 +8,6 @@
 
 from monty.io import zopen
 from monty.re import regrep
-
 from pymatgen.core import Element, Lattice, Structure
 from pymatgen.util.io_utils import clean_lines
 
diff --git a/pymatgen/io/qchem/__init__.py b/src/pymatgen/io/qchem/__init__.py
similarity index 100%
rename from pymatgen/io/qchem/__init__.py
rename to src/pymatgen/io/qchem/__init__.py
diff --git a/pymatgen/io/qchem/inputs.py b/src/pymatgen/io/qchem/inputs.py
similarity index 99%
rename from pymatgen/io/qchem/inputs.py
rename to src/pymatgen/io/qchem/inputs.py
index 27f2816103e..bb20603c8bd 100644
--- a/pymatgen/io/qchem/inputs.py
+++ b/src/pymatgen/io/qchem/inputs.py
@@ -7,7 +7,6 @@
 from typing import TYPE_CHECKING
 
 from monty.io import zopen
-
 from pymatgen.core import Molecule
 from pymatgen.io.core import InputFile
 
diff --git a/pymatgen/io/qchem/outputs.py b/src/pymatgen/io/qchem/outputs.py
similarity index 99%
rename from pymatgen/io/qchem/outputs.py
rename to src/pymatgen/io/qchem/outputs.py
index 088206d2c25..6db29b910ac 100644
--- a/pymatgen/io/qchem/outputs.py
+++ b/src/pymatgen/io/qchem/outputs.py
@@ -16,7 +16,6 @@
 import pandas as pd
 from monty.io import zopen
 from monty.json import MSONable, jsanitize
-
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.local_env import OpenBabelNN
 from pymatgen.core import Molecule
@@ -953,7 +952,6 @@ def _read_charges_and_dipoles(self):
         Parses associated dipole/multipole moments.
         Also parses spins given an unrestricted SCF.
         """
-
         self.data["dipoles"] = {}
         temp_dipole_total = read_pattern(
             self.text, {"key": r"X\s*[\d\-\.]+\s*Y\s*[\d\-\.]+\s*Z\s*[\d\-\.]+\s*Tot\s*([\d\-\.]+)"}
diff --git a/pymatgen/io/qchem/sets.py b/src/pymatgen/io/qchem/sets.py
similarity index 99%
rename from pymatgen/io/qchem/sets.py
rename to src/pymatgen/io/qchem/sets.py
index 1b40d49fb4c..7be1ddbc67a 100644
--- a/pymatgen/io/qchem/sets.py
+++ b/src/pymatgen/io/qchem/sets.py
@@ -8,7 +8,6 @@
 from typing import TYPE_CHECKING
 
 from monty.io import zopen
-
 from pymatgen.io.qchem.inputs import QCInput
 from pymatgen.io.qchem.utils import lower_and_check_unique
 
diff --git a/pymatgen/io/qchem/utils.py b/src/pymatgen/io/qchem/utils.py
similarity index 100%
rename from pymatgen/io/qchem/utils.py
rename to src/pymatgen/io/qchem/utils.py
diff --git a/pymatgen/io/res.py b/src/pymatgen/io/res.py
similarity index 99%
rename from pymatgen/io/res.py
rename to src/pymatgen/io/res.py
index d43efbaaf00..6218392ed1e 100644
--- a/pymatgen/io/res.py
+++ b/src/pymatgen/io/res.py
@@ -17,7 +17,6 @@
 
 from monty.io import zopen
 from monty.json import MSONable
-
 from pymatgen.core import Element, Lattice, PeriodicSite, Structure
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from pymatgen.io.core import ParseError
@@ -28,9 +27,8 @@
     from pathlib import Path
     from typing import Any, Callable, Literal
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Tuple3Ints, Vector3D
+    from typing_extensions import Self
 
 
 @dataclass(frozen=True)
diff --git a/pymatgen/io/shengbte.py b/src/pymatgen/io/shengbte.py
similarity index 99%
rename from pymatgen/io/shengbte.py
rename to src/pymatgen/io/shengbte.py
index deef4d74a9f..7ccdee00c23 100644
--- a/pymatgen/io/shengbte.py
+++ b/src/pymatgen/io/shengbte.py
@@ -8,7 +8,6 @@
 import numpy as np
 from monty.dev import requires
 from monty.json import MSONable
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.vasp import Kpoints
 
@@ -103,7 +102,7 @@ def __init__(self, ngrid: list[int] | None = None, temperature: float | dict[str
                 - positions (size natomx3 array): atomic positions in lattice
                   coordinates
                 - scell (size 3 list): supercell sizes along each crystal axis
-                  used for the 2nd-order force constant calculation
+                  used for the 2nd-order force constant calculation.
         """
         super().__init__()
         if ngrid is None:
diff --git a/pymatgen/io/template.py b/src/pymatgen/io/template.py
similarity index 99%
rename from pymatgen/io/template.py
rename to src/pymatgen/io/template.py
index 2ee08031ede..6103f09d105 100644
--- a/pymatgen/io/template.py
+++ b/src/pymatgen/io/template.py
@@ -9,7 +9,6 @@
 from typing import TYPE_CHECKING
 
 from monty.io import zopen
-
 from pymatgen.io.core import InputGenerator, InputSet
 
 if TYPE_CHECKING:
diff --git a/pymatgen/io/vasp/MITRelaxSet.yaml b/src/pymatgen/io/vasp/MITRelaxSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MITRelaxSet.yaml
rename to src/pymatgen/io/vasp/MITRelaxSet.yaml
diff --git a/pymatgen/io/vasp/MPAbsorptionSet.yaml b/src/pymatgen/io/vasp/MPAbsorptionSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MPAbsorptionSet.yaml
rename to src/pymatgen/io/vasp/MPAbsorptionSet.yaml
diff --git a/pymatgen/io/vasp/MPHSERelaxSet.yaml b/src/pymatgen/io/vasp/MPHSERelaxSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MPHSERelaxSet.yaml
rename to src/pymatgen/io/vasp/MPHSERelaxSet.yaml
diff --git a/pymatgen/io/vasp/MPRelaxSet.yaml b/src/pymatgen/io/vasp/MPRelaxSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MPRelaxSet.yaml
rename to src/pymatgen/io/vasp/MPRelaxSet.yaml
diff --git a/pymatgen/io/vasp/MPSCANRelaxSet.yaml b/src/pymatgen/io/vasp/MPSCANRelaxSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MPSCANRelaxSet.yaml
rename to src/pymatgen/io/vasp/MPSCANRelaxSet.yaml
diff --git a/pymatgen/io/vasp/MVLGWSet.yaml b/src/pymatgen/io/vasp/MVLGWSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MVLGWSet.yaml
rename to src/pymatgen/io/vasp/MVLGWSet.yaml
diff --git a/pymatgen/io/vasp/MVLRelax52Set.yaml b/src/pymatgen/io/vasp/MVLRelax52Set.yaml
similarity index 100%
rename from pymatgen/io/vasp/MVLRelax52Set.yaml
rename to src/pymatgen/io/vasp/MVLRelax52Set.yaml
diff --git a/pymatgen/io/vasp/MatPESStaticSet.yaml b/src/pymatgen/io/vasp/MatPESStaticSet.yaml
similarity index 100%
rename from pymatgen/io/vasp/MatPESStaticSet.yaml
rename to src/pymatgen/io/vasp/MatPESStaticSet.yaml
diff --git a/pymatgen/io/vasp/PBE54Base.yaml b/src/pymatgen/io/vasp/PBE54Base.yaml
similarity index 100%
rename from pymatgen/io/vasp/PBE54Base.yaml
rename to src/pymatgen/io/vasp/PBE54Base.yaml
diff --git a/pymatgen/io/vasp/PBE64Base.yaml b/src/pymatgen/io/vasp/PBE64Base.yaml
similarity index 100%
rename from pymatgen/io/vasp/PBE64Base.yaml
rename to src/pymatgen/io/vasp/PBE64Base.yaml
diff --git a/pymatgen/io/vasp/VASPIncarBase.yaml b/src/pymatgen/io/vasp/VASPIncarBase.yaml
similarity index 100%
rename from pymatgen/io/vasp/VASPIncarBase.yaml
rename to src/pymatgen/io/vasp/VASPIncarBase.yaml
diff --git a/pymatgen/io/vasp/__init__.py b/src/pymatgen/io/vasp/__init__.py
similarity index 100%
rename from pymatgen/io/vasp/__init__.py
rename to src/pymatgen/io/vasp/__init__.py
diff --git a/pymatgen/io/vasp/help.py b/src/pymatgen/io/vasp/help.py
similarity index 100%
rename from pymatgen/io/vasp/help.py
rename to src/pymatgen/io/vasp/help.py
diff --git a/pymatgen/io/vasp/incar_parameters.json b/src/pymatgen/io/vasp/incar_parameters.json
similarity index 100%
rename from pymatgen/io/vasp/incar_parameters.json
rename to src/pymatgen/io/vasp/incar_parameters.json
diff --git a/pymatgen/io/vasp/inputs.py b/src/pymatgen/io/vasp/inputs.py
similarity index 99%
rename from pymatgen/io/vasp/inputs.py
rename to src/pymatgen/io/vasp/inputs.py
index 9c568157330..25572a2b1ab 100644
--- a/pymatgen/io/vasp/inputs.py
+++ b/src/pymatgen/io/vasp/inputs.py
@@ -31,23 +31,21 @@
 from monty.os import cd
 from monty.os.path import zpath
 from monty.serialization import dumpfn, loadfn
-from tabulate import tabulate
-
 from pymatgen.core import SETTINGS, Element, Lattice, Structure, get_el_sp
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.util.io_utils import clean_lines
 from pymatgen.util.string import str_delimited
 from pymatgen.util.typing import Kpoint, Tuple3Floats, Tuple3Ints, Vector3D
+from tabulate import tabulate
 
 if TYPE_CHECKING:
     from collections.abc import Iterator
     from typing import Any, ClassVar, Literal
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.symmetry.bandstructure import HighSymmKpath
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 
 __author__ = "Shyue Ping Ong, Geoffroy Hautier, Rickard Armiento, Vincent L Chevrier, Stephen Dacek"
@@ -768,7 +766,7 @@ def as_dict(self) -> dict:
     def from_dict(cls, dct: dict[str, Any]) -> Self:
         """
         Args:
-            dct (dict): Serialized Incar
+            dct (dict): Serialized Incar.
 
         Returns:
             Incar
@@ -1062,7 +1060,7 @@ def __str__(self) -> str:
     def from_str(cls, mode: str) -> Self:
         """
         Args:
-            mode: String
+            mode: String.
 
         Returns:
             Kpoints_supported_modes
@@ -1187,9 +1185,7 @@ def __repr__(self) -> str:
 
     @property
     def kpts(self) -> Sequence[Kpoint]:
-        """
-        A sequence of Kpoints, where each Kpoint is a tuple of 3 or 1.
-        """
+        """A sequence of Kpoints, where each Kpoint is a tuple of 3 or 1."""
         if all(isinstance(kpt, (list, tuple, np.ndarray)) and len(kpt) in {1, 3} for kpt in self._kpts):
             return cast(Sequence[Kpoint], list(map(tuple, self._kpts)))  # type: ignore[arg-type]
 
@@ -1202,7 +1198,7 @@ def kpts(self) -> Sequence[Kpoint]:
     def kpts(self, kpts: Sequence[float | int] | Sequence[Sequence[float | int]]) -> None:
         """
         Args:
-            kpts: Sequence[float | int] | Sequence[Sequence[float | int]]
+            kpts: Sequence[float | int] | Sequence[Sequence[float | int]].
         """
         self._kpts = kpts
 
@@ -2088,7 +2084,7 @@ def is_valid(self) -> bool:
                     "header": dict[float],
                     "data": dict[float],
                 },
-            }
+            }.
 
         Rationale:
             Each POTCAR is structured as
@@ -2115,7 +2111,6 @@ def is_valid(self) -> bool:
 
             tol is then used to match statistical values within a tolerance
         """
-
         possible_potcar_matches = []
         # Some POTCARs have an LEXCH (functional used to generate the POTCAR)
         # with the expected functional, e.g. the C_d POTCAR for PBE is actually an
@@ -2618,7 +2613,7 @@ def __str__(self) -> str:
 
     def __iter__(self) -> Iterator[PotcarSingle]:
         """Boilerplate code. Only here to supply type hint so
-        `for psingle in Potcar()` is correctly inferred as PotcarSingle
+        `for psingle in Potcar()` is correctly inferred as PotcarSingle.
         """
         return super().__iter__()
 
diff --git a/pymatgen/io/vasp/optics.py b/src/pymatgen/io/vasp/optics.py
similarity index 99%
rename from pymatgen/io/vasp/optics.py
rename to src/pymatgen/io/vasp/optics.py
index 9e1e1b66cf7..bc52f8ec197 100644
--- a/pymatgen/io/vasp/optics.py
+++ b/src/pymatgen/io/vasp/optics.py
@@ -10,16 +10,14 @@
 import scipy.constants
 import scipy.special
 from monty.json import MSONable
-from tqdm import tqdm
-
 from pymatgen.electronic_structure.core import Spin
 from pymatgen.io.vasp.outputs import Vasprun, Waveder
+from tqdm import tqdm
 
 if TYPE_CHECKING:
     from numpy.typing import ArrayLike, NDArray
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 __author__ = "Jimmy-Xuan Shen"
 __copyright__ = "Copyright 2022, The Materials Project"
diff --git a/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
similarity index 99%
rename from pymatgen/io/vasp/outputs.py
rename to src/pymatgen/io/vasp/outputs.py
index ab9721aba0d..fbc92c1adb1 100644
--- a/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -24,7 +24,6 @@
 from monty.os.path import zpath
 from monty.re import regrep
 from numpy.testing import assert_allclose
-
 from pymatgen.core import Composition, Element, Lattice, Structure
 from pymatgen.core.trajectory import Trajectory
 from pymatgen.core.units import unitized
@@ -51,9 +50,8 @@
     from xml.etree.ElementTree import Element as XML_Element
 
     from numpy.typing import NDArray
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 
@@ -722,7 +720,6 @@ def run_type(self) -> str:
 
         Hubbard U terms and vdW corrections are detected automatically as well.
         """
-
         # Care should be taken: if a GGA tag is not specified, VASP will default
         # to the functional specified by the POTCAR. It is not clear how
         # VASP handles the "--" value.
@@ -1159,7 +1156,6 @@ def get_potcars(self, path: PathLike | bool) -> Potcar | None:
         Returns:
             Potcar | None: The POTCAR from the specified path or None if not found/no path specified.
         """
-
         if not path:
             return None
 
@@ -2255,7 +2251,7 @@ def read_table_pattern(
         last_one_only: bool = True,
         first_one_only: bool = False,
     ) -> list:
-        """Parse table-like data. A table composes of three parts: header,
+        r"""Parse table-like data. A table composes of three parts: header,
         main body, footer. All the data matches "row pattern" in the main body
         will be returned.
 
@@ -2348,7 +2344,7 @@ def _parse_sci_notation(line: str) -> list[float]:
         """
         Parse lines with values in scientific notation and potentially
         without spaces in between the values. This assumes that the scientific
-        notation always lists two digits for the exponent, e.g. 3.535E-02
+        notation always lists two digits for the exponent, e.g. 3.535E-02.
 
         Args:
             line: line to parse.
@@ -3213,7 +3209,6 @@ def p_ion(results, match):
 
     def read_pseudo_zval(self) -> None:
         """Create a pseudopotential ZVAL dictionary."""
-
         try:
 
             def atom_symbols(results, match):
diff --git a/pymatgen/io/vasp/potcar-summary-stats.json.bz2 b/src/pymatgen/io/vasp/potcar-summary-stats.json.bz2
similarity index 100%
rename from pymatgen/io/vasp/potcar-summary-stats.json.bz2
rename to src/pymatgen/io/vasp/potcar-summary-stats.json.bz2
diff --git a/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py
similarity index 99%
rename from pymatgen/io/vasp/sets.py
rename to src/pymatgen/io/vasp/sets.py
index bd89a447cfb..b374bae72c0 100644
--- a/pymatgen/io/vasp/sets.py
+++ b/src/pymatgen/io/vasp/sets.py
@@ -45,7 +45,6 @@
 from monty.dev import deprecated
 from monty.json import MSONable
 from monty.serialization import loadfn
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Element, PeriodicSite, SiteCollection, Species, Structure
 from pymatgen.io.core import InputGenerator
@@ -59,9 +58,8 @@
 if TYPE_CHECKING:
     from typing import Callable, Literal, Union
 
-    from typing_extensions import Self
-
     from pymatgen.util.typing import PathLike, Tuple3Ints, Vector3D
+    from typing_extensions import Self
 
     UserPotcarFunctional = Union[
         Literal["PBE", "PBE_52", "PBE_54", "LDA", "LDA_52", "LDA_54", "PW91", "LDA_US", "PW91_US"], None
@@ -933,7 +931,6 @@ def potcar(self) -> Potcar:
     @property
     def potcar_symbols(self) -> list[str]:
         """List of POTCAR symbols."""
-
         elements = self.poscar.site_symbols
         potcar_symbols = []
         settings = self._config_dict["POTCAR"]
@@ -3028,7 +3025,7 @@ class MPAbsorptionSet(VaspInputSet):
     SUPPORTED_MODES = ("IPA", "RPA")
 
     def __post_init__(self) -> None:
-        """Validate settings"""
+        """Validate settings."""
         super().__post_init__()
         self.mode = self.mode.upper()
         if self.mode not in type(self).SUPPORTED_MODES:
@@ -3195,7 +3192,7 @@ def _get_nedos(vasprun: Vasprun | None, dedos: float) -> int:
 
 
 def auto_kspacing(bandgap: float | None, bandgap_tol: float) -> float:
-    """Set kspacing based on the bandgap"""
+    """Set kspacing based on the bandgap."""
     if bandgap is None or bandgap <= bandgap_tol:  # metallic
         return 0.22
 
diff --git a/pymatgen/io/vasp/vasp_potcar_file_hashes.json b/src/pymatgen/io/vasp/vasp_potcar_file_hashes.json
similarity index 100%
rename from pymatgen/io/vasp/vasp_potcar_file_hashes.json
rename to src/pymatgen/io/vasp/vasp_potcar_file_hashes.json
diff --git a/pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json b/src/pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json
similarity index 100%
rename from pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json
rename to src/pymatgen/io/vasp/vasp_potcar_pymatgen_hashes.json
diff --git a/pymatgen/io/vasp/vdW_parameters.yaml b/src/pymatgen/io/vasp/vdW_parameters.yaml
similarity index 100%
rename from pymatgen/io/vasp/vdW_parameters.yaml
rename to src/pymatgen/io/vasp/vdW_parameters.yaml
diff --git a/pymatgen/io/wannier90.py b/src/pymatgen/io/wannier90.py
similarity index 100%
rename from pymatgen/io/wannier90.py
rename to src/pymatgen/io/wannier90.py
diff --git a/pymatgen/io/xcrysden.py b/src/pymatgen/io/xcrysden.py
similarity index 100%
rename from pymatgen/io/xcrysden.py
rename to src/pymatgen/io/xcrysden.py
diff --git a/pymatgen/io/xr.py b/src/pymatgen/io/xr.py
similarity index 99%
rename from pymatgen/io/xr.py
rename to src/pymatgen/io/xr.py
index 645c8a6910c..3fb644c11bd 100644
--- a/pymatgen/io/xr.py
+++ b/src/pymatgen/io/xr.py
@@ -15,7 +15,6 @@
 
 import numpy as np
 from monty.io import zopen
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 
diff --git a/pymatgen/io/xtb/__init__.py b/src/pymatgen/io/xtb/__init__.py
similarity index 100%
rename from pymatgen/io/xtb/__init__.py
rename to src/pymatgen/io/xtb/__init__.py
diff --git a/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
similarity index 98%
rename from pymatgen/io/xtb/inputs.py
rename to src/pymatgen/io/xtb/inputs.py
index d753885e08f..2f0b16c849f 100644
--- a/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -43,7 +43,7 @@ def __init__(
             coords_filename (str): Name of input coordinates file
             constraints (dict): Dictionary of common editable parameters for
                 .constrains file. {"atoms": [List of 1-indexed atoms to fix],
-                "force_constant": float]
+                "force_constant": float].
         """
         self.molecule = molecule
         self.coords_filename = coords_filename
@@ -69,7 +69,7 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
             molecule (Molecule): Molecule the constraints will be performed on
             reference_fnm (str): Name of file containing reference structure in same directory
             constraints (dict): Dictionary of common editable parameters for .constrains file.
-                {"atoms": [List of 1-indexed atoms to fix], "force_constant": float]
+                {"atoms": [List of 1-indexed atoms to fix], "force_constant": float].
 
         Returns:
             str: for .constrains file
diff --git a/pymatgen/io/xtb/outputs.py b/src/pymatgen/io/xtb/outputs.py
similarity index 99%
rename from pymatgen/io/xtb/outputs.py
rename to src/pymatgen/io/xtb/outputs.py
index f7425b38535..cde14173ca1 100644
--- a/pymatgen/io/xtb/outputs.py
+++ b/src/pymatgen/io/xtb/outputs.py
@@ -7,7 +7,6 @@
 import re
 
 from monty.json import MSONable
-
 from pymatgen.core import Molecule
 from pymatgen.io.xyz import XYZ
 
diff --git a/pymatgen/io/xyz.py b/src/pymatgen/io/xyz.py
similarity index 99%
rename from pymatgen/io/xyz.py
rename to src/pymatgen/io/xyz.py
index 81430321a28..28914a47010 100644
--- a/pymatgen/io/xyz.py
+++ b/src/pymatgen/io/xyz.py
@@ -8,7 +8,6 @@
 
 import pandas as pd
 from monty.io import zopen
-
 from pymatgen.core import Molecule, Structure
 from pymatgen.core.structure import SiteCollection
 
diff --git a/pymatgen/io/zeopp.py b/src/pymatgen/io/zeopp.py
similarity index 99%
rename from pymatgen/io/zeopp.py
rename to src/pymatgen/io/zeopp.py
index fa8299a2925..5ebee530013 100644
--- a/pymatgen/io/zeopp.py
+++ b/src/pymatgen/io/zeopp.py
@@ -31,7 +31,6 @@
 from monty.dev import requires
 from monty.io import zopen
 from monty.tempfile import ScratchDir
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.cssr import Cssr
diff --git a/pymatgen/optimization/__init__.py b/src/pymatgen/optimization/__init__.py
similarity index 100%
rename from pymatgen/optimization/__init__.py
rename to src/pymatgen/optimization/__init__.py
diff --git a/pymatgen/optimization/linear_assignment.pyx b/src/pymatgen/optimization/linear_assignment.pyx
similarity index 100%
rename from pymatgen/optimization/linear_assignment.pyx
rename to src/pymatgen/optimization/linear_assignment.pyx
diff --git a/pymatgen/optimization/neighbors.pyx b/src/pymatgen/optimization/neighbors.pyx
similarity index 100%
rename from pymatgen/optimization/neighbors.pyx
rename to src/pymatgen/optimization/neighbors.pyx
diff --git a/pymatgen/phonon/__init__.py b/src/pymatgen/phonon/__init__.py
similarity index 100%
rename from pymatgen/phonon/__init__.py
rename to src/pymatgen/phonon/__init__.py
diff --git a/pymatgen/phonon/bandstructure.py b/src/pymatgen/phonon/bandstructure.py
similarity index 99%
rename from pymatgen/phonon/bandstructure.py
rename to src/pymatgen/phonon/bandstructure.py
index d56ff99df89..17cb899b948 100644
--- a/pymatgen/phonon/bandstructure.py
+++ b/src/pymatgen/phonon/bandstructure.py
@@ -7,7 +7,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.bandstructure import Kpoint
@@ -18,9 +17,8 @@
     from typing import Any
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.util.typing import Tuple3Ints
+    from typing_extensions import Self
 
 
 def get_reasonable_repetitions(n_atoms: int) -> Tuple3Ints:
diff --git a/pymatgen/phonon/dos.py b/src/pymatgen/phonon/dos.py
similarity index 99%
rename from pymatgen/phonon/dos.py
rename to src/pymatgen/phonon/dos.py
index e4e26c192d4..0e3e0ea2296 100644
--- a/pymatgen/phonon/dos.py
+++ b/src/pymatgen/phonon/dos.py
@@ -8,10 +8,9 @@
 import scipy.constants as const
 from monty.functools import lazy_property
 from monty.json import MSONable
-from scipy.ndimage import gaussian_filter1d
-
 from pymatgen.core.structure import Structure
 from pymatgen.util.coord import get_linear_interpolated_value
+from scipy.ndimage import gaussian_filter1d
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
diff --git a/pymatgen/phonon/gruneisen.py b/src/pymatgen/phonon/gruneisen.py
similarity index 99%
rename from pymatgen/phonon/gruneisen.py
rename to src/pymatgen/phonon/gruneisen.py
index a4aee2cc443..67517b4faa7 100644
--- a/pymatgen/phonon/gruneisen.py
+++ b/src/pymatgen/phonon/gruneisen.py
@@ -8,13 +8,12 @@
 import scipy.constants as const
 from monty.dev import requires
 from monty.json import MSONable
-from scipy.interpolate import UnivariateSpline
-
 from pymatgen.core import Structure
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.units import amu_to_kg
 from pymatgen.phonon.bandstructure import PhononBandStructure, PhononBandStructureSymmLine
 from pymatgen.phonon.dos import PhononDos
+from scipy.interpolate import UnivariateSpline
 
 try:
     import phonopy
diff --git a/pymatgen/phonon/ir_spectra.py b/src/pymatgen/phonon/ir_spectra.py
similarity index 99%
rename from pymatgen/phonon/ir_spectra.py
rename to src/pymatgen/phonon/ir_spectra.py
index 462f4fa94b9..9626e6c5726 100644
--- a/pymatgen/phonon/ir_spectra.py
+++ b/src/pymatgen/phonon/ir_spectra.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.core.structure import Structure
 from pymatgen.util.plotting import add_fig_kwargs
diff --git a/pymatgen/phonon/plotter.py b/src/pymatgen/phonon/plotter.py
similarity index 99%
rename from pymatgen/phonon/plotter.py
rename to src/pymatgen/phonon/plotter.py
index 4fe7295fe15..abbd219d530 100644
--- a/pymatgen/phonon/plotter.py
+++ b/src/pymatgen/phonon/plotter.py
@@ -10,7 +10,6 @@
 import scipy.constants as const
 from matplotlib.collections import LineCollection
 from monty.json import jsanitize
-
 from pymatgen.electronic_structure.plotter import BSDOSPlotter, plot_brillouin_zone
 from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
 from pymatgen.phonon.gruneisen import GruneisenPhononBandStructureSymmLine
@@ -23,7 +22,6 @@
 
     from matplotlib.axes import Axes
     from matplotlib.figure import Figure
-
     from pymatgen.core import Structure
     from pymatgen.phonon.dos import PhononDos
     from pymatgen.phonon.gruneisen import GruneisenParameter
diff --git a/pymatgen/phonon/thermal_displacements.py b/src/pymatgen/phonon/thermal_displacements.py
similarity index 99%
rename from pymatgen/phonon/thermal_displacements.py
rename to src/pymatgen/phonon/thermal_displacements.py
index dffab4c8439..14cf77c5bdb 100644
--- a/pymatgen/phonon/thermal_displacements.py
+++ b/src/pymatgen/phonon/thermal_displacements.py
@@ -8,7 +8,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core.structure import Structure
 from pymatgen.io.cif import CifFile, CifParser, CifWriter, str2float
diff --git a/pymatgen/py.typed b/src/pymatgen/py.typed
similarity index 100%
rename from pymatgen/py.typed
rename to src/pymatgen/py.typed
diff --git a/pymatgen/symmetry/__init__.py b/src/pymatgen/symmetry/__init__.py
similarity index 100%
rename from pymatgen/symmetry/__init__.py
rename to src/pymatgen/symmetry/__init__.py
diff --git a/pymatgen/symmetry/analyzer.py b/src/pymatgen/symmetry/analyzer.py
similarity index 99%
rename from pymatgen/symmetry/analyzer.py
rename to src/pymatgen/symmetry/analyzer.py
index 1f08b8f6904..17b29e3e69e 100644
--- a/pymatgen/symmetry/analyzer.py
+++ b/src/pymatgen/symmetry/analyzer.py
@@ -25,7 +25,6 @@
 import numpy as np
 import scipy.cluster
 import spglib
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.structure import Molecule, PeriodicSite, Structure
diff --git a/pymatgen/symmetry/bandstructure.py b/src/pymatgen/symmetry/bandstructure.py
similarity index 99%
rename from pymatgen/symmetry/bandstructure.py
rename to src/pymatgen/symmetry/bandstructure.py
index 05d416a0fbe..c37009792e1 100644
--- a/pymatgen/symmetry/bandstructure.py
+++ b/src/pymatgen/symmetry/bandstructure.py
@@ -9,7 +9,6 @@
 
 import networkx as nx
 import numpy as np
-
 from pymatgen.electronic_structure.bandstructure import BandStructureSymmLine
 from pymatgen.electronic_structure.core import Spin
 from pymatgen.symmetry.analyzer import cite_conventional_cell_algo
diff --git a/pymatgen/symmetry/groups.py b/src/pymatgen/symmetry/groups.py
similarity index 99%
rename from pymatgen/symmetry/groups.py
rename to src/pymatgen/symmetry/groups.py
index 3ecaf8ac1d1..a0c3e79ab87 100644
--- a/pymatgen/symmetry/groups.py
+++ b/src/pymatgen/symmetry/groups.py
@@ -17,19 +17,17 @@
 import numpy as np
 from monty.design_patterns import cached_class
 from monty.serialization import loadfn
-
 from pymatgen.util.string import Stringify
 
 if TYPE_CHECKING:
     from typing import ClassVar, Literal
 
     from numpy.typing import ArrayLike
-    from typing_extensions import Self
-
     from pymatgen.core.lattice import Lattice
 
     # Don't import at runtime to avoid circular import
     from pymatgen.core.operations import SymmOp  # noqa: TCH004
+    from typing_extensions import Self
 
     CrystalSystem = Literal["cubic", "hexagonal", "monoclinic", "orthorhombic", "tetragonal", "triclinic", "trigonal"]
 
diff --git a/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
similarity index 99%
rename from pymatgen/symmetry/kpath.py
rename to src/pymatgen/symmetry/kpath.py
index ff555acc7fe..c1fc2e195a0 100644
--- a/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -12,7 +12,6 @@
 import numpy as np
 import spglib
 from monty.dev import requires
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import MagSymmOp, SymmOp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer, cite_conventional_cell_algo
diff --git a/pymatgen/symmetry/maggroups.py b/src/pymatgen/symmetry/maggroups.py
similarity index 99%
rename from pymatgen/symmetry/maggroups.py
rename to src/pymatgen/symmetry/maggroups.py
index 33270ee8c82..1b7b72ee33a 100644
--- a/pymatgen/symmetry/maggroups.py
+++ b/src/pymatgen/symmetry/maggroups.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.design_patterns import cached_class
-
 from pymatgen.core.operations import MagSymmOp
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.symmetry.groups import SymmetryGroup, in_array_list
@@ -21,9 +20,8 @@
 if TYPE_CHECKING:
     from collections.abc import Sequence
 
-    from typing_extensions import Self
-
     from pymatgen.core.lattice import Lattice
+    from typing_extensions import Self
 
 __author__ = "Matthew Horton, Shyue Ping Ong"
 
diff --git a/pymatgen/symmetry/settings.py b/src/pymatgen/symmetry/settings.py
similarity index 99%
rename from pymatgen/symmetry/settings.py
rename to src/pymatgen/symmetry/settings.py
index 3abd7f547f3..99597c1cbe3 100644
--- a/pymatgen/symmetry/settings.py
+++ b/src/pymatgen/symmetry/settings.py
@@ -7,12 +7,11 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-from sympy import Matrix
-from sympy.parsing.sympy_parser import parse_expr
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import MagSymmOp, SymmOp
 from pymatgen.util.string import transformation_to_string
+from sympy import Matrix
+from sympy.parsing.sympy_parser import parse_expr
 
 if TYPE_CHECKING:
     from typing_extensions import Self
diff --git a/pymatgen/symmetry/site_symmetries.py b/src/pymatgen/symmetry/site_symmetries.py
similarity index 99%
rename from pymatgen/symmetry/site_symmetries.py
rename to src/pymatgen/symmetry/site_symmetries.py
index c73a321270a..ed889cb5f72 100644
--- a/pymatgen/symmetry/site_symmetries.py
+++ b/src/pymatgen/symmetry/site_symmetries.py
@@ -5,7 +5,6 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-
 from pymatgen.core.operations import SymmOp
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
diff --git a/pymatgen/symmetry/structure.py b/src/pymatgen/symmetry/structure.py
similarity index 99%
rename from pymatgen/symmetry/structure.py
rename to src/pymatgen/symmetry/structure.py
index 22d975c9b53..093b5f8af39 100644
--- a/pymatgen/symmetry/structure.py
+++ b/src/pymatgen/symmetry/structure.py
@@ -5,16 +5,14 @@
 from typing import TYPE_CHECKING
 
 import numpy as np
-from tabulate import tabulate
-
 from pymatgen.core.structure import PeriodicSite, Structure
+from tabulate import tabulate
 
 if TYPE_CHECKING:
     from collections.abc import Sequence
 
-    from typing_extensions import Self
-
     from pymatgen.symmetry.analyzer import SpacegroupOperations
+    from typing_extensions import Self
 
 
 class SymmetrizedStructure(Structure):
diff --git a/pymatgen/symmetry/symm_data.json b/src/pymatgen/symmetry/symm_data.json
similarity index 100%
rename from pymatgen/symmetry/symm_data.json
rename to src/pymatgen/symmetry/symm_data.json
diff --git a/pymatgen/symmetry/symm_data.yaml b/src/pymatgen/symmetry/symm_data.yaml
similarity index 100%
rename from pymatgen/symmetry/symm_data.yaml
rename to src/pymatgen/symmetry/symm_data.yaml
diff --git a/pymatgen/symmetry/symm_data_magnetic.sqlite b/src/pymatgen/symmetry/symm_data_magnetic.sqlite
similarity index 100%
rename from pymatgen/symmetry/symm_data_magnetic.sqlite
rename to src/pymatgen/symmetry/symm_data_magnetic.sqlite
diff --git a/pymatgen/symmetry/symm_ops.json b/src/pymatgen/symmetry/symm_ops.json
similarity index 100%
rename from pymatgen/symmetry/symm_ops.json
rename to src/pymatgen/symmetry/symm_ops.json
diff --git a/pymatgen/symmetry/symm_ops.yaml b/src/pymatgen/symmetry/symm_ops.yaml
similarity index 100%
rename from pymatgen/symmetry/symm_ops.yaml
rename to src/pymatgen/symmetry/symm_ops.yaml
diff --git a/pymatgen/transformations/__init__.py b/src/pymatgen/transformations/__init__.py
similarity index 100%
rename from pymatgen/transformations/__init__.py
rename to src/pymatgen/transformations/__init__.py
diff --git a/pymatgen/transformations/advanced_transformations.py b/src/pymatgen/transformations/advanced_transformations.py
similarity index 99%
rename from pymatgen/transformations/advanced_transformations.py
rename to src/pymatgen/transformations/advanced_transformations.py
index fa1b209915f..57b89c43efe 100644
--- a/pymatgen/transformations/advanced_transformations.py
+++ b/src/pymatgen/transformations/advanced_transformations.py
@@ -16,7 +16,6 @@
 from monty.dev import requires
 from monty.fractions import lcm
 from monty.json import MSONable
-
 from pymatgen.analysis.adsorption import AdsorbateSiteFinder
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.energy_models import SymmetryModel
diff --git a/pymatgen/transformations/site_transformations.py b/src/pymatgen/transformations/site_transformations.py
similarity index 99%
rename from pymatgen/transformations/site_transformations.py
rename to src/pymatgen/transformations/site_transformations.py
index 220769fd0f4..7ba3151fc90 100644
--- a/pymatgen/transformations/site_transformations.py
+++ b/src/pymatgen/transformations/site_transformations.py
@@ -14,7 +14,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.analysis.ewald import EwaldMinimizer, EwaldSummation
 from pymatgen.analysis.local_env import MinimumDistanceNN
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
diff --git a/pymatgen/transformations/standard_transformations.py b/src/pymatgen/transformations/standard_transformations.py
similarity index 99%
rename from pymatgen/transformations/standard_transformations.py
rename to src/pymatgen/transformations/standard_transformations.py
index 92bbe883da7..616c7de84a7 100644
--- a/pymatgen/transformations/standard_transformations.py
+++ b/src/pymatgen/transformations/standard_transformations.py
@@ -12,7 +12,6 @@
 
 import numpy as np
 from numpy import around
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.analysis.elasticity.strain import Deformation
 from pymatgen.analysis.ewald import EwaldMinimizer, EwaldSummation
@@ -25,10 +24,9 @@
 from pymatgen.transformations.transformation_abc import AbstractTransformation
 
 if TYPE_CHECKING:
-    from typing_extensions import Self
-
     from pymatgen.core.sites import PeriodicSite
     from pymatgen.util.typing import SpeciesLike
+    from typing_extensions import Self
 
 logger = logging.getLogger(__name__)
 
diff --git a/pymatgen/transformations/transformation_abc.py b/src/pymatgen/transformations/transformation_abc.py
similarity index 100%
rename from pymatgen/transformations/transformation_abc.py
rename to src/pymatgen/transformations/transformation_abc.py
diff --git a/pymatgen/util/__init__.py b/src/pymatgen/util/__init__.py
similarity index 100%
rename from pymatgen/util/__init__.py
rename to src/pymatgen/util/__init__.py
diff --git a/pymatgen/util/coord.py b/src/pymatgen/util/coord.py
similarity index 99%
rename from pymatgen/util/coord.py
rename to src/pymatgen/util/coord.py
index eabbc2dadfa..e00dceb5655 100644
--- a/pymatgen/util/coord.py
+++ b/src/pymatgen/util/coord.py
@@ -11,7 +11,6 @@
 
 import numpy as np
 from monty.json import MSONable
-
 from pymatgen.util import coord_cython
 
 if TYPE_CHECKING:
@@ -19,7 +18,6 @@
     from typing import Literal
 
     from numpy.typing import ArrayLike
-
     from pymatgen.util.typing import PbcLike
 
 
diff --git a/pymatgen/util/coord_cython.pyx b/src/pymatgen/util/coord_cython.pyx
similarity index 100%
rename from pymatgen/util/coord_cython.pyx
rename to src/pymatgen/util/coord_cython.pyx
diff --git a/pymatgen/util/due.py b/src/pymatgen/util/due.py
similarity index 100%
rename from pymatgen/util/due.py
rename to src/pymatgen/util/due.py
diff --git a/pymatgen/util/graph_hashing.py b/src/pymatgen/util/graph_hashing.py
similarity index 100%
rename from pymatgen/util/graph_hashing.py
rename to src/pymatgen/util/graph_hashing.py
diff --git a/pymatgen/util/io_utils.py b/src/pymatgen/util/io_utils.py
similarity index 100%
rename from pymatgen/util/io_utils.py
rename to src/pymatgen/util/io_utils.py
diff --git a/pymatgen/util/num.py b/src/pymatgen/util/num.py
similarity index 100%
rename from pymatgen/util/num.py
rename to src/pymatgen/util/num.py
diff --git a/pymatgen/util/numba.py b/src/pymatgen/util/numba.py
similarity index 100%
rename from pymatgen/util/numba.py
rename to src/pymatgen/util/numba.py
diff --git a/pymatgen/util/plotly_chempot_layouts.json b/src/pymatgen/util/plotly_chempot_layouts.json
similarity index 100%
rename from pymatgen/util/plotly_chempot_layouts.json
rename to src/pymatgen/util/plotly_chempot_layouts.json
diff --git a/pymatgen/util/plotly_interface_rxn_layouts.json b/src/pymatgen/util/plotly_interface_rxn_layouts.json
similarity index 100%
rename from pymatgen/util/plotly_interface_rxn_layouts.json
rename to src/pymatgen/util/plotly_interface_rxn_layouts.json
diff --git a/pymatgen/util/plotly_pd_layouts.json b/src/pymatgen/util/plotly_pd_layouts.json
similarity index 100%
rename from pymatgen/util/plotly_pd_layouts.json
rename to src/pymatgen/util/plotly_pd_layouts.json
diff --git a/pymatgen/util/plotting.py b/src/pymatgen/util/plotting.py
similarity index 99%
rename from pymatgen/util/plotting.py
rename to src/pymatgen/util/plotting.py
index 13958cc9b22..b94cba844e0 100644
--- a/pymatgen/util/plotting.py
+++ b/src/pymatgen/util/plotting.py
@@ -12,7 +12,6 @@
 import numpy as np
 import palettable.colorbrewer.diverging
 from matplotlib import cm, colors
-
 from pymatgen.core import Element
 
 if TYPE_CHECKING:
diff --git a/pymatgen/util/provenance.py b/src/pymatgen/util/provenance.py
similarity index 99%
rename from pymatgen/util/provenance.py
rename to src/pymatgen/util/provenance.py
index 7fcb5c54a4b..0e72704b1cc 100644
--- a/pymatgen/util/provenance.py
+++ b/src/pymatgen/util/provenance.py
@@ -10,7 +10,6 @@
 from typing import TYPE_CHECKING, NamedTuple
 
 from monty.json import MontyDecoder, MontyEncoder
-
 from pymatgen.core.structure import Molecule, Structure
 
 try:
diff --git a/pymatgen/util/string.py b/src/pymatgen/util/string.py
similarity index 100%
rename from pymatgen/util/string.py
rename to src/pymatgen/util/string.py
diff --git a/pymatgen/util/structures/BaNiO3.json b/src/pymatgen/util/structures/BaNiO3.json
similarity index 100%
rename from pymatgen/util/structures/BaNiO3.json
rename to src/pymatgen/util/structures/BaNiO3.json
diff --git a/pymatgen/util/structures/CsCl.json b/src/pymatgen/util/structures/CsCl.json
similarity index 100%
rename from pymatgen/util/structures/CsCl.json
rename to src/pymatgen/util/structures/CsCl.json
diff --git a/pymatgen/util/structures/Graphite.json b/src/pymatgen/util/structures/Graphite.json
similarity index 100%
rename from pymatgen/util/structures/Graphite.json
rename to src/pymatgen/util/structures/Graphite.json
diff --git a/pymatgen/util/structures/He_BCC.json b/src/pymatgen/util/structures/He_BCC.json
similarity index 100%
rename from pymatgen/util/structures/He_BCC.json
rename to src/pymatgen/util/structures/He_BCC.json
diff --git a/pymatgen/util/structures/K2O2.json b/src/pymatgen/util/structures/K2O2.json
similarity index 100%
rename from pymatgen/util/structures/K2O2.json
rename to src/pymatgen/util/structures/K2O2.json
diff --git a/pymatgen/util/structures/La2CoO4F.json b/src/pymatgen/util/structures/La2CoO4F.json
similarity index 100%
rename from pymatgen/util/structures/La2CoO4F.json
rename to src/pymatgen/util/structures/La2CoO4F.json
diff --git a/pymatgen/util/structures/Li10GeP2S12.json b/src/pymatgen/util/structures/Li10GeP2S12.json
similarity index 100%
rename from pymatgen/util/structures/Li10GeP2S12.json
rename to src/pymatgen/util/structures/Li10GeP2S12.json
diff --git a/pymatgen/util/structures/Li2O.json b/src/pymatgen/util/structures/Li2O.json
similarity index 100%
rename from pymatgen/util/structures/Li2O.json
rename to src/pymatgen/util/structures/Li2O.json
diff --git a/pymatgen/util/structures/Li2O2.json b/src/pymatgen/util/structures/Li2O2.json
similarity index 100%
rename from pymatgen/util/structures/Li2O2.json
rename to src/pymatgen/util/structures/Li2O2.json
diff --git a/pymatgen/util/structures/Li3V2(PO4)3.json b/src/pymatgen/util/structures/Li3V2(PO4)3.json
similarity index 100%
rename from pymatgen/util/structures/Li3V2(PO4)3.json
rename to src/pymatgen/util/structures/Li3V2(PO4)3.json
diff --git a/pymatgen/util/structures/LiFePO4.json b/src/pymatgen/util/structures/LiFePO4.json
similarity index 100%
rename from pymatgen/util/structures/LiFePO4.json
rename to src/pymatgen/util/structures/LiFePO4.json
diff --git a/pymatgen/util/structures/NaFePO4.json b/src/pymatgen/util/structures/NaFePO4.json
similarity index 100%
rename from pymatgen/util/structures/NaFePO4.json
rename to src/pymatgen/util/structures/NaFePO4.json
diff --git a/pymatgen/util/structures/Pb2TiZrO6.json b/src/pymatgen/util/structures/Pb2TiZrO6.json
similarity index 100%
rename from pymatgen/util/structures/Pb2TiZrO6.json
rename to src/pymatgen/util/structures/Pb2TiZrO6.json
diff --git a/pymatgen/util/structures/Si.json b/src/pymatgen/util/structures/Si.json
similarity index 100%
rename from pymatgen/util/structures/Si.json
rename to src/pymatgen/util/structures/Si.json
diff --git a/pymatgen/util/structures/SiO2.json b/src/pymatgen/util/structures/SiO2.json
similarity index 100%
rename from pymatgen/util/structures/SiO2.json
rename to src/pymatgen/util/structures/SiO2.json
diff --git a/pymatgen/util/structures/Si_SiO2_Interface.json b/src/pymatgen/util/structures/Si_SiO2_Interface.json
similarity index 100%
rename from pymatgen/util/structures/Si_SiO2_Interface.json
rename to src/pymatgen/util/structures/Si_SiO2_Interface.json
diff --git a/pymatgen/util/structures/Sn.json b/src/pymatgen/util/structures/Sn.json
similarity index 100%
rename from pymatgen/util/structures/Sn.json
rename to src/pymatgen/util/structures/Sn.json
diff --git a/pymatgen/util/structures/SrTiO3.json b/src/pymatgen/util/structures/SrTiO3.json
similarity index 100%
rename from pymatgen/util/structures/SrTiO3.json
rename to src/pymatgen/util/structures/SrTiO3.json
diff --git a/pymatgen/util/structures/TiO2.json b/src/pymatgen/util/structures/TiO2.json
similarity index 100%
rename from pymatgen/util/structures/TiO2.json
rename to src/pymatgen/util/structures/TiO2.json
diff --git a/pymatgen/util/structures/TlBiSe2.json b/src/pymatgen/util/structures/TlBiSe2.json
similarity index 100%
rename from pymatgen/util/structures/TlBiSe2.json
rename to src/pymatgen/util/structures/TlBiSe2.json
diff --git a/pymatgen/util/structures/VO2.json b/src/pymatgen/util/structures/VO2.json
similarity index 100%
rename from pymatgen/util/structures/VO2.json
rename to src/pymatgen/util/structures/VO2.json
diff --git a/pymatgen/util/testing/__init__.py b/src/pymatgen/util/testing/__init__.py
similarity index 99%
rename from pymatgen/util/testing/__init__.py
rename to src/pymatgen/util/testing/__init__.py
index fcaa9b46724..edcf727ba2a 100644
--- a/pymatgen/util/testing/__init__.py
+++ b/src/pymatgen/util/testing/__init__.py
@@ -17,7 +17,6 @@
 import pytest
 from monty.json import MontyDecoder, MontyEncoder, MSONable
 from monty.serialization import loadfn
-
 from pymatgen.core import ROOT, SETTINGS, Structure
 
 if TYPE_CHECKING:
diff --git a/pymatgen/util/testing/aims.py b/src/pymatgen/util/testing/aims.py
similarity index 99%
rename from pymatgen/util/testing/aims.py
rename to src/pymatgen/util/testing/aims.py
index 057df663083..ce5b85525a7 100644
--- a/pymatgen/util/testing/aims.py
+++ b/src/pymatgen/util/testing/aims.py
@@ -10,7 +10,6 @@
 
 import numpy as np
 from monty.io import zopen
-
 from pymatgen.core import Molecule, Structure
 
 
diff --git a/pymatgen/util/typing.py b/src/pymatgen/util/typing.py
similarity index 100%
rename from pymatgen/util/typing.py
rename to src/pymatgen/util/typing.py
diff --git a/pymatgen/vis/ElementColorSchemes.yaml b/src/pymatgen/vis/ElementColorSchemes.yaml
similarity index 100%
rename from pymatgen/vis/ElementColorSchemes.yaml
rename to src/pymatgen/vis/ElementColorSchemes.yaml
diff --git a/pymatgen/vis/__init__.py b/src/pymatgen/vis/__init__.py
similarity index 100%
rename from pymatgen/vis/__init__.py
rename to src/pymatgen/vis/__init__.py
diff --git a/pymatgen/vis/plotters.py b/src/pymatgen/vis/plotters.py
similarity index 99%
rename from pymatgen/vis/plotters.py
rename to src/pymatgen/vis/plotters.py
index 5670e24f8ae..e77d4c92ccb 100644
--- a/pymatgen/vis/plotters.py
+++ b/src/pymatgen/vis/plotters.py
@@ -5,7 +5,6 @@
 import importlib
 
 import matplotlib.pyplot as plt
-
 from pymatgen.util.plotting import pretty_plot
 
 
diff --git a/pymatgen/vis/structure_chemview.py b/src/pymatgen/vis/structure_chemview.py
similarity index 99%
rename from pymatgen/vis/structure_chemview.py
rename to src/pymatgen/vis/structure_chemview.py
index 9007bb9446f..73069535a91 100644
--- a/pymatgen/vis/structure_chemview.py
+++ b/src/pymatgen/vis/structure_chemview.py
@@ -3,7 +3,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.analysis.molecule_structure_comparator import CovalentRadius
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 
diff --git a/pymatgen/vis/structure_vtk.py b/src/pymatgen/vis/structure_vtk.py
similarity index 99%
rename from pymatgen/vis/structure_vtk.py
rename to src/pymatgen/vis/structure_vtk.py
index c2329591744..cdb15313a80 100644
--- a/pymatgen/vis/structure_vtk.py
+++ b/src/pymatgen/vis/structure_vtk.py
@@ -12,7 +12,6 @@
 import numpy as np
 from monty.dev import requires
 from monty.serialization import loadfn
-
 from pymatgen.core import PeriodicSite, Species, Structure
 from pymatgen.util.coord import in_coord_list
 

From 9b997fa9365973310a57174ff88e43d80d6a4c48 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:09:27 -0700
Subject: [PATCH 51/95] Fix src of extensions.

---
 setup.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/setup.py b/setup.py
index 8d3b5feed86..c07456e18cc 100644
--- a/setup.py
+++ b/setup.py
@@ -15,17 +15,17 @@
     ext_modules=[
         Extension(
             "pymatgen.optimization.linear_assignment",
-            ["pymatgen/optimization/linear_assignment.pyx"],
+            ["src/pymatgen/optimization/linear_assignment.pyx"],
             extra_link_args=extra_link_args,
         ),
         Extension(
             "pymatgen.util.coord_cython",
-            ["pymatgen/util/coord_cython.pyx"],
+            ["src/pymatgen/util/coord_cython.pyx"],
             extra_link_args=extra_link_args,
         ),
         Extension(
             "pymatgen.optimization.neighbors",
-            ["pymatgen/optimization/neighbors.pyx"],
+            ["src/pymatgen/optimization/neighbors.pyx"],
             extra_link_args=extra_link_args,
         ),
     ],

From bdbeadfa91a4739ff1d47812fb04e49ede81a2b5 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:10:41 -0700
Subject: [PATCH 52/95] Linting fixes.

---
 dev_scripts/chemenv/explicit_permutations.py                 | 1 -
 dev_scripts/chemenv/explicit_permutations_plane_algorithm.py | 1 -
 dev_scripts/chemenv/get_plane_permutations_optimized.py      | 1 -
 .../chemenv/strategies/multi_weights_strategy_parameters.py  | 1 -
 dev_scripts/chemenv/test_algos.py                            | 1 -
 dev_scripts/chemenv/view_environment.py                      | 1 -
 dev_scripts/potcar_scrambler.py                              | 1 -
 dev_scripts/update_pt_data.py                                | 3 +--
 tasks.py                                                     | 1 -
 tests/alchemy/test_filters.py                                | 1 -
 tests/alchemy/test_materials.py                              | 1 -
 .../chemenv/connectivity/test_connected_components.py        | 1 -
 .../coordination_environments/test_chemenv_strategies.py     | 3 +--
 .../test_coordination_geometries.py                          | 3 +--
 .../test_coordination_geometry_finder.py                     | 3 +--
 .../chemenv/coordination_environments/test_read_write.py     | 3 +--
 .../coordination_environments/test_structure_environments.py | 3 +--
 .../chemenv/coordination_environments/test_voronoi.py        | 1 -
 .../chemenv/coordination_environments/test_weights.py        | 3 +--
 .../chemenv/utils/test_coordination_geometry_utils.py        | 3 +--
 tests/analysis/chemenv/utils/test_func_utils.py              | 3 +--
 tests/analysis/chemenv/utils/test_graph_utils.py             | 1 -
 tests/analysis/chemenv/utils/test_math_utils.py              | 1 -
 tests/analysis/diffraction/test_neutron.py                   | 3 +--
 tests/analysis/diffraction/test_tem.py                       | 3 +--
 tests/analysis/diffraction/test_xrd.py                       | 3 +--
 tests/analysis/elasticity/test_elastic.py                    | 5 ++---
 tests/analysis/elasticity/test_strain.py                     | 1 -
 tests/analysis/elasticity/test_stress.py                     | 3 +--
 tests/analysis/ferroelectricity/test_polarization.py         | 3 +--
 tests/analysis/interfaces/test_coherent_interface.py         | 1 -
 tests/analysis/interfaces/test_substrate_analyzer.py         | 1 -
 tests/analysis/interfaces/test_zsl.py                        | 3 +--
 tests/analysis/magnetism/test_analyzer.py                    | 3 +--
 tests/analysis/magnetism/test_heisenberg.py                  | 1 -
 tests/analysis/magnetism/test_jahnteller.py                  | 3 +--
 tests/analysis/solar/test_slme.py                            | 3 +--
 tests/analysis/structure_prediction/test_dopant_predictor.py | 3 +--
 .../structure_prediction/test_substitution_probability.py    | 3 +--
 tests/analysis/structure_prediction/test_volume_predictor.py | 3 +--
 tests/analysis/test_adsorption.py                            | 1 -
 tests/analysis/test_bond_dissociation.py                     | 1 -
 tests/analysis/test_bond_valence.py                          | 3 +--
 tests/analysis/test_chempot_diagram.py                       | 3 +--
 tests/analysis/test_cost.py                                  | 3 +--
 tests/analysis/test_dimensionality.py                        | 1 -
 tests/analysis/test_disorder.py                              | 3 +--
 tests/analysis/test_energy_models.py                         | 3 +--
 tests/analysis/test_eos.py                                   | 3 +--
 tests/analysis/test_ewald.py                                 | 3 +--
 tests/analysis/test_fragmenter.py                            | 1 -
 tests/analysis/test_functional_groups.py                     | 1 -
 tests/analysis/test_graphs.py                                | 3 +--
 tests/analysis/test_hhi.py                                   | 3 +--
 tests/analysis/test_interface_reactions.py                   | 3 +--
 tests/analysis/test_local_env.py                             | 3 +--
 tests/analysis/test_molecule_matcher.py                      | 3 +--
 tests/analysis/test_nmr.py                                   | 3 +--
 tests/analysis/test_phase_diagram.py                         | 3 +--
 tests/analysis/test_piezo.py                                 | 1 -
 tests/analysis/test_piezo_sensitivity.py                     | 3 +--
 tests/analysis/test_pourbaix_diagram.py                      | 3 +--
 tests/analysis/test_quasi_harmonic_debye_approx.py           | 1 -
 tests/analysis/test_quasirrho.py                             | 1 -
 tests/analysis/test_reaction_calculator.py                   | 3 +--
 tests/analysis/test_structure_analyzer.py                    | 3 +--
 tests/analysis/test_structure_matcher.py                     | 3 +--
 tests/analysis/test_surface_analysis.py                      | 5 ++---
 tests/analysis/test_transition_state.py                      | 1 -
 tests/analysis/test_wulff.py                                 | 3 +--
 tests/analysis/topological/test_spillage.py                  | 3 +--
 tests/analysis/xas/test_spectrum.py                          | 3 +--
 tests/apps/battery/test_analyzer.py                          | 3 +--
 tests/apps/battery/test_conversion_battery.py                | 3 +--
 tests/apps/battery/test_insertion_battery.py                 | 3 +--
 tests/apps/battery/test_plotter.py                           | 1 -
 tests/apps/borg/test_hive.py                                 | 3 +--
 tests/apps/borg/test_queen.py                                | 3 +--
 tests/command_line/test_bader_caller.py                      | 3 +--
 tests/command_line/test_critic2_caller.py                    | 3 +--
 tests/command_line/test_enumlib_caller.py                    | 3 +--
 tests/command_line/test_gulp_caller.py                       | 1 -
 tests/command_line/test_mcsqs_caller.py                      | 1 -
 tests/command_line/test_vampire_caller.py                    | 3 +--
 tests/core/test_bonds.py                                     | 3 +--
 tests/core/test_composition.py                               | 3 +--
 tests/core/test_interface.py                                 | 3 +--
 tests/core/test_ion.py                                       | 1 -
 tests/core/test_lattice.py                                   | 3 +--
 tests/core/test_molecular_orbitals.py                        | 1 -
 tests/core/test_operations.py                                | 1 -
 tests/core/test_periodic_table.py                            | 3 +--
 tests/core/test_sites.py                                     | 3 +--
 tests/core/test_spectrum.py                                  | 5 ++---
 tests/core/test_structure.py                                 | 3 +--
 tests/core/test_surface.py                                   | 5 ++---
 tests/core/test_tensors.py                                   | 3 +--
 tests/core/test_trajectory.py                                | 1 -
 tests/core/test_units.py                                     | 3 +--
 tests/core/test_xcfunc.py                                    | 1 -
 tests/electronic_structure/test_bandstructure.py             | 3 +--
 tests/electronic_structure/test_boltztrap.py                 | 3 +--
 tests/electronic_structure/test_boltztrap2.py                | 3 +--
 tests/electronic_structure/test_cohp.py                      | 3 +--
 tests/electronic_structure/test_core.py                      | 1 -
 tests/electronic_structure/test_dos.py                       | 3 +--
 tests/electronic_structure/test_plotter.py                   | 3 +--
 tests/entries/test_compatibility.py                          | 5 ++---
 tests/entries/test_computed_entries.py                       | 3 +--
 tests/entries/test_correction_calculator.py                  | 1 -
 tests/entries/test_entry_tools.py                            | 1 -
 tests/entries/test_exp_entries.py                            | 3 +--
 tests/entries/test_mixing_scheme.py                          | 1 -
 tests/ext/test_cod.py                                        | 1 -
 tests/ext/test_matproj.py                                    | 5 ++---
 tests/ext/test_optimade.py                                   | 1 -
 tests/io/abinit/test_abiobjects.py                           | 3 +--
 tests/io/abinit/test_inputs.py                               | 1 -
 tests/io/abinit/test_netcdf.py                               | 1 -
 tests/io/abinit/test_pseudos.py                              | 3 +--
 tests/io/aims/conftest.py                                    | 1 -
 tests/io/aims/test_aims_inputs.py                            | 1 -
 tests/io/aims/test_aims_outputs.py                           | 1 -
 tests/io/aims/test_aims_parsers.py                           | 1 -
 tests/io/aims/test_sets/test_input_set.py                    | 1 -
 tests/io/cp2k/test_inputs.py                                 | 3 +--
 tests/io/cp2k/test_outputs.py                                | 3 +--
 tests/io/cp2k/test_sets.py                                   | 3 +--
 tests/io/exciting/test_inputs.py                             | 1 -
 tests/io/feff/test_inputs.py                                 | 3 +--
 tests/io/feff/test_sets.py                                   | 1 -
 tests/io/lammps/test_data.py                                 | 5 ++---
 tests/io/lammps/test_inputs.py                               | 1 -
 tests/io/lammps/test_outputs.py                              | 1 -
 tests/io/lobster/test_inputs.py                              | 3 +--
 tests/io/lobster/test_lobsterenv.py                          | 3 +--
 tests/io/pwmat/test_inputs.py                                | 1 -
 tests/io/qchem/test_inputs.py                                | 1 -
 tests/io/qchem/test_outputs.py                               | 3 +--
 tests/io/qchem/test_sets.py                                  | 1 -
 tests/io/qchem/test_utils.py                                 | 1 -
 tests/io/test_adf.py                                         | 3 +--
 tests/io/test_ase.py                                         | 1 -
 tests/io/test_atat.py                                        | 3 +--
 tests/io/test_babel.py                                       | 3 +--
 tests/io/test_cif.py                                         | 3 +--
 tests/io/test_core.py                                        | 1 -
 tests/io/test_gaussian.py                                    | 3 +--
 tests/io/test_jarvis.py                                      | 1 -
 tests/io/test_lmto.py                                        | 1 -
 tests/io/test_nwchem.py                                      | 3 +--
 tests/io/test_openff.py                                      | 1 -
 tests/io/test_packmol.py                                     | 1 -
 tests/io/test_phonopy.py                                     | 3 +--
 tests/io/test_pwscf.py                                       | 3 +--
 tests/io/test_res.py                                         | 3 +--
 tests/io/test_shengbte.py                                    | 1 -
 tests/io/test_template_input.py                              | 1 -
 tests/io/test_wannier90.py                                   | 3 +--
 tests/io/test_xcrysden.py                                    | 1 -
 tests/io/test_xyz.py                                         | 3 +--
 tests/io/test_zeopp.py                                       | 3 +--
 tests/io/vasp/test_inputs.py                                 | 3 +--
 tests/io/vasp/test_optics.py                                 | 1 -
 tests/io/vasp/test_outputs.py                                | 3 +--
 tests/io/vasp/test_sets.py                                   | 3 +--
 tests/io/xtb/test_outputs.py                                 | 3 +--
 tests/optimization/test_linear_assignment.py                 | 3 +--
 tests/optimization/test_neighbors.py                         | 1 -
 tests/phonon/test_bandstructure.py                           | 3 +--
 tests/phonon/test_dos.py                                     | 3 +--
 tests/phonon/test_gruneisen.py                               | 3 +--
 tests/phonon/test_ir_spectra.py                              | 1 -
 tests/phonon/test_plotter.py                                 | 1 -
 tests/phonon/test_thermal_displacements.py                   | 3 +--
 tests/symmetry/test_analyzer.py                              | 3 +--
 tests/symmetry/test_groups.py                                | 3 +--
 tests/symmetry/test_kpath_hin.py                             | 3 +--
 tests/symmetry/test_kpath_lm.py                              | 3 +--
 tests/symmetry/test_kpath_sc.py                              | 3 +--
 tests/symmetry/test_kpaths.py                                | 1 -
 tests/symmetry/test_maggroups.py                             | 1 -
 tests/symmetry/test_settings.py                              | 1 -
 tests/symmetry/test_site_symmetries.py                       | 1 -
 tests/test_cli.py                                            | 1 -
 tests/transformations/test_advanced_transformations.py       | 3 +--
 tests/transformations/test_site_transformations.py           | 1 -
 tests/transformations/test_standard_transformations.py       | 3 +--
 tests/util/test_coord.py                                     | 3 +--
 tests/util/test_num.py                                       | 1 -
 tests/util/test_plotting.py                                  | 1 -
 tests/util/test_provenance.py                                | 1 -
 tests/util/test_string.py                                    | 1 -
 tests/util/test_typing.py                                    | 1 -
 tests/vis/test_plotters.py                                   | 1 -
 195 files changed, 121 insertions(+), 316 deletions(-)

diff --git a/dev_scripts/chemenv/explicit_permutations.py b/dev_scripts/chemenv/explicit_permutations.py
index f3225fa5293..097e80b25e0 100644
--- a/dev_scripts/chemenv/explicit_permutations.py
+++ b/dev_scripts/chemenv/explicit_permutations.py
@@ -10,7 +10,6 @@
 import os
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import (
     AllCoordinationGeometries,
     ExplicitPermutationsAlgorithm,
diff --git a/dev_scripts/chemenv/explicit_permutations_plane_algorithm.py b/dev_scripts/chemenv/explicit_permutations_plane_algorithm.py
index bd71080c300..689ae58d86a 100644
--- a/dev_scripts/chemenv/explicit_permutations_plane_algorithm.py
+++ b/dev_scripts/chemenv/explicit_permutations_plane_algorithm.py
@@ -9,7 +9,6 @@
 import json
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import (
     AbstractGeometry,
diff --git a/dev_scripts/chemenv/get_plane_permutations_optimized.py b/dev_scripts/chemenv/get_plane_permutations_optimized.py
index 1244d13e487..127ca009f19 100644
--- a/dev_scripts/chemenv/get_plane_permutations_optimized.py
+++ b/dev_scripts/chemenv/get_plane_permutations_optimized.py
@@ -15,7 +15,6 @@
 
 import numpy as np
 import tabulate
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import (
     AbstractGeometry,
diff --git a/dev_scripts/chemenv/strategies/multi_weights_strategy_parameters.py b/dev_scripts/chemenv/strategies/multi_weights_strategy_parameters.py
index 495a8bb668e..70449d924f8 100644
--- a/dev_scripts/chemenv/strategies/multi_weights_strategy_parameters.py
+++ b/dev_scripts/chemenv/strategies/multi_weights_strategy_parameters.py
@@ -8,7 +8,6 @@
 
 import matplotlib.pyplot as plt
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     AngleNbSetWeight,
     CNBiasNbSetWeight,
diff --git a/dev_scripts/chemenv/test_algos.py b/dev_scripts/chemenv/test_algos.py
index dbffdce27e5..17933a067a3 100644
--- a/dev_scripts/chemenv/test_algos.py
+++ b/dev_scripts/chemenv/test_algos.py
@@ -8,7 +8,6 @@
 from random import shuffle
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import (
     AbstractGeometry,
diff --git a/dev_scripts/chemenv/view_environment.py b/dev_scripts/chemenv/view_environment.py
index 2caa22e9f34..69aa6adc42e 100644
--- a/dev_scripts/chemenv/view_environment.py
+++ b/dev_scripts/chemenv/view_environment.py
@@ -3,7 +3,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import (
     SEPARATION_PLANE,
     AllCoordinationGeometries,
diff --git a/dev_scripts/potcar_scrambler.py b/dev_scripts/potcar_scrambler.py
index 0dd2b0190fa..c0793c713d9 100644
--- a/dev_scripts/potcar_scrambler.py
+++ b/dev_scripts/potcar_scrambler.py
@@ -9,7 +9,6 @@
 import numpy as np
 from monty.os.path import zpath
 from monty.serialization import zopen
-
 from pymatgen.core import SETTINGS
 from pymatgen.io.vasp import Potcar, PotcarSingle
 from pymatgen.io.vasp.sets import _load_yaml_config
diff --git a/dev_scripts/update_pt_data.py b/dev_scripts/update_pt_data.py
index 88f321ed712..ee7889c75ea 100644
--- a/dev_scripts/update_pt_data.py
+++ b/dev_scripts/update_pt_data.py
@@ -11,9 +11,8 @@
 import requests
 from monty.dev import requires
 from monty.serialization import dumpfn, loadfn
-from ruamel import yaml
-
 from pymatgen.core import Element, get_el_sp
+from ruamel import yaml
 
 try:
     from bs4 import BeautifulSoup
diff --git a/tasks.py b/tasks.py
index 98fc5bdc807..b23b68589d5 100644
--- a/tasks.py
+++ b/tasks.py
@@ -19,7 +19,6 @@
 import requests
 from invoke import task
 from monty.os import cd
-
 from pymatgen.core import __version__
 
 if TYPE_CHECKING:
diff --git a/tests/alchemy/test_filters.py b/tests/alchemy/test_filters.py
index 16737ae67fa..418213e1dd3 100644
--- a/tests/alchemy/test_filters.py
+++ b/tests/alchemy/test_filters.py
@@ -4,7 +4,6 @@
 from unittest import TestCase
 
 from monty.json import MontyDecoder
-
 from pymatgen.alchemy.filters import (
     ContainsSpecieFilter,
     RemoveDuplicatesFilter,
diff --git a/tests/alchemy/test_materials.py b/tests/alchemy/test_materials.py
index c667b27277e..0ec5c800f01 100644
--- a/tests/alchemy/test_materials.py
+++ b/tests/alchemy/test_materials.py
@@ -4,7 +4,6 @@
 from copy import deepcopy
 
 import pytest
-
 from pymatgen.alchemy.filters import ContainsSpecieFilter
 from pymatgen.alchemy.materials import TransformedStructure
 from pymatgen.core import SETTINGS
diff --git a/tests/analysis/chemenv/connectivity/test_connected_components.py b/tests/analysis/chemenv/connectivity/test_connected_components.py
index 2768fc5b815..dc9b01e62ea 100644
--- a/tests/analysis/chemenv/connectivity/test_connected_components.py
+++ b/tests/analysis/chemenv/connectivity/test_connected_components.py
@@ -7,7 +7,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.chemenv.connectivity.connected_components import ConnectedComponent
 from pymatgen.analysis.chemenv.connectivity.connectivity_finder import ConnectivityFinder
 from pymatgen.analysis.chemenv.connectivity.environment_nodes import EnvironmentNode
diff --git a/tests/analysis/chemenv/coordination_environments/test_chemenv_strategies.py b/tests/analysis/chemenv/coordination_environments/test_chemenv_strategies.py
index 631aed31b01..ef2109769e5 100644
--- a/tests/analysis/chemenv/coordination_environments/test_chemenv_strategies.py
+++ b/tests/analysis/chemenv/coordination_environments/test_chemenv_strategies.py
@@ -1,8 +1,6 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     AdditionalConditionInt,
     AngleCutoffFloat,
@@ -11,6 +9,7 @@
     SimplestChemenvStrategy,
 )
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/coordination_environments/test_coordination_geometries.py b/tests/analysis/chemenv/coordination_environments/test_coordination_geometries.py
index 3cbda25a5fe..03a323c65e9 100644
--- a/tests/analysis/chemenv/coordination_environments/test_coordination_geometries.py
+++ b/tests/analysis/chemenv/coordination_environments/test_coordination_geometries.py
@@ -3,8 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import (
     AllCoordinationGeometries,
     CoordinationGeometry,
@@ -12,6 +10,7 @@
     SeparationPlane,
 )
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/coordination_environments/test_coordination_geometry_finder.py b/tests/analysis/chemenv/coordination_environments/test_coordination_geometry_finder.py
index fc26a3c33af..2428253b876 100644
--- a/tests/analysis/chemenv/coordination_environments/test_coordination_geometry_finder.py
+++ b/tests/analysis/chemenv/coordination_environments/test_coordination_geometry_finder.py
@@ -3,8 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometries import AllCoordinationGeometries
 from pymatgen.analysis.chemenv.coordination_environments.coordination_geometry_finder import (
     AbstractGeometry,
@@ -13,6 +11,7 @@
 )
 from pymatgen.core.structure import Lattice, Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/coordination_environments/test_read_write.py b/tests/analysis/chemenv/coordination_environments/test_read_write.py
index 42ee8b8cb91..0bb61b6163a 100644
--- a/tests/analysis/chemenv/coordination_environments/test_read_write.py
+++ b/tests/analysis/chemenv/coordination_environments/test_read_write.py
@@ -3,8 +3,6 @@
 import json
 
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     AngleNbSetWeight,
     CNBiasNbSetWeight,
@@ -23,6 +21,7 @@
 from pymatgen.analysis.chemenv.coordination_environments.voronoi import DetailedVoronoiContainer
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/coordination_environments/test_structure_environments.py b/tests/analysis/chemenv/coordination_environments/test_structure_environments.py
index b9a8ec160d7..8ce3f92ec4b 100644
--- a/tests/analysis/chemenv/coordination_environments/test_structure_environments.py
+++ b/tests/analysis/chemenv/coordination_environments/test_structure_environments.py
@@ -5,8 +5,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     MultiWeightsChemenvStrategy,
     SimplestChemenvStrategy,
@@ -18,6 +16,7 @@
 )
 from pymatgen.core import Species, Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/coordination_environments/test_voronoi.py b/tests/analysis/chemenv/coordination_environments/test_voronoi.py
index cfe7b6af420..2adaa1f343c 100644
--- a/tests/analysis/chemenv/coordination_environments/test_voronoi.py
+++ b/tests/analysis/chemenv/coordination_environments/test_voronoi.py
@@ -3,7 +3,6 @@
 import random
 
 import numpy as np
-
 from pymatgen.analysis.chemenv.coordination_environments.voronoi import DetailedVoronoiContainer
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
diff --git a/tests/analysis/chemenv/coordination_environments/test_weights.py b/tests/analysis/chemenv/coordination_environments/test_weights.py
index f4f117dbe38..5295d47c635 100644
--- a/tests/analysis/chemenv/coordination_environments/test_weights.py
+++ b/tests/analysis/chemenv/coordination_environments/test_weights.py
@@ -3,8 +3,6 @@
 import json
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies import (
     AngleNbSetWeight,
     CNBiasNbSetWeight,
@@ -17,6 +15,7 @@
 )
 from pymatgen.analysis.chemenv.coordination_environments.structure_environments import StructureEnvironments
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/utils/test_coordination_geometry_utils.py b/tests/analysis/chemenv/utils/test_coordination_geometry_utils.py
index 10e8ff8eb2e..7124904f7cd 100644
--- a/tests/analysis/chemenv/utils/test_coordination_geometry_utils.py
+++ b/tests/analysis/chemenv/utils/test_coordination_geometry_utils.py
@@ -5,10 +5,9 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.chemenv.utils.coordination_geometry_utils import Plane
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 __author__ = "David Waroquiers"
 
diff --git a/tests/analysis/chemenv/utils/test_func_utils.py b/tests/analysis/chemenv/utils/test_func_utils.py
index 265c26d39f4..e01c3d66cc8 100644
--- a/tests/analysis/chemenv/utils/test_func_utils.py
+++ b/tests/analysis/chemenv/utils/test_func_utils.py
@@ -2,13 +2,12 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.chemenv.utils.func_utils import (
     CSMFiniteRatioFunction,
     CSMInfiniteRatioFunction,
     DeltaCSMRatioFunction,
 )
+from pytest import approx
 
 __author__ = "waroquiers"
 
diff --git a/tests/analysis/chemenv/utils/test_graph_utils.py b/tests/analysis/chemenv/utils/test_graph_utils.py
index 54ca8e9ef08..cf7ef01fa30 100644
--- a/tests/analysis/chemenv/utils/test_graph_utils.py
+++ b/tests/analysis/chemenv/utils/test_graph_utils.py
@@ -2,7 +2,6 @@
 
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.chemenv.connectivity.environment_nodes import EnvironmentNode
 from pymatgen.analysis.chemenv.utils.graph_utils import MultiGraphCycle, SimpleGraphCycle, get_delta
 from pymatgen.util.testing import PymatgenTest
diff --git a/tests/analysis/chemenv/utils/test_math_utils.py b/tests/analysis/chemenv/utils/test_math_utils.py
index 87420c9c61e..3b0cab7d229 100644
--- a/tests/analysis/chemenv/utils/test_math_utils.py
+++ b/tests/analysis/chemenv/utils/test_math_utils.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.chemenv.utils.math_utils import (
     _cartesian_product,
     cosinus_step,
diff --git a/tests/analysis/diffraction/test_neutron.py b/tests/analysis/diffraction/test_neutron.py
index f9f54d9d4fa..5256710bae1 100644
--- a/tests/analysis/diffraction/test_neutron.py
+++ b/tests/analysis/diffraction/test_neutron.py
@@ -1,12 +1,11 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.diffraction.neutron import NDCalculator
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 """
 These calculated values were verified with VESTA and FullProf.
diff --git a/tests/analysis/diffraction/test_tem.py b/tests/analysis/diffraction/test_tem.py
index 7b5a79cea67..edbe77256ca 100644
--- a/tests/analysis/diffraction/test_tem.py
+++ b/tests/analysis/diffraction/test_tem.py
@@ -6,12 +6,11 @@
 import pandas as pd
 import plotly.graph_objects as go
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.diffraction.tem import TEMCalculator
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 __author__ = "Frank Wan, Jason Liang"
 __copyright__ = "Copyright 2019, The Materials Project"
diff --git a/tests/analysis/diffraction/test_xrd.py b/tests/analysis/diffraction/test_xrd.py
index 9663d6fbf7d..ed4f9bcb2d2 100644
--- a/tests/analysis/diffraction/test_xrd.py
+++ b/tests/analysis/diffraction/test_xrd.py
@@ -1,12 +1,11 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.diffraction.xrd import XRDCalculator
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 """
 TODO: Modify unittest doc.
diff --git a/tests/analysis/elasticity/test_elastic.py b/tests/analysis/elasticity/test_elastic.py
index 4fe8ecdc5da..85de3ac4728 100644
--- a/tests/analysis/elasticity/test_elastic.py
+++ b/tests/analysis/elasticity/test_elastic.py
@@ -8,9 +8,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-from scipy.misc import central_diff_weights
-
 from pymatgen.analysis.elasticity.elastic import (
     ComplianceTensor,
     ElasticTensor,
@@ -29,6 +26,8 @@
 from pymatgen.core.tensors import Tensor
 from pymatgen.core.units import FloatWithUnit
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
+from scipy.misc import central_diff_weights
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/elasticity"
 
diff --git a/tests/analysis/elasticity/test_strain.py b/tests/analysis/elasticity/test_strain.py
index e64de89f18d..2ffadf975e5 100644
--- a/tests/analysis/elasticity/test_strain.py
+++ b/tests/analysis/elasticity/test_strain.py
@@ -3,7 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.elasticity.strain import Deformation, DeformedStructureSet, Strain, convert_strain_to_deformation
 from pymatgen.core.structure import Structure
 from pymatgen.core.tensors import Tensor
diff --git a/tests/analysis/elasticity/test_stress.py b/tests/analysis/elasticity/test_stress.py
index cc79322de83..66a656243ed 100644
--- a/tests/analysis/elasticity/test_stress.py
+++ b/tests/analysis/elasticity/test_stress.py
@@ -3,11 +3,10 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.elasticity.strain import Deformation
 from pymatgen.analysis.elasticity.stress import Stress
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestStress(PymatgenTest):
diff --git a/tests/analysis/ferroelectricity/test_polarization.py b/tests/analysis/ferroelectricity/test_polarization.py
index 8c5de6645fc..67f90933990 100644
--- a/tests/analysis/ferroelectricity/test_polarization.py
+++ b/tests/analysis/ferroelectricity/test_polarization.py
@@ -2,8 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.ferroelectricity.polarization import (
     EnergyTrend,
     Polarization,
@@ -14,6 +12,7 @@
 from pymatgen.io.vasp.inputs import Potcar
 from pymatgen.io.vasp.outputs import Outcar
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/vasp/fixtures/BTO_221_99_polarization"
 bto_folders = ["nonpolar_polarization"]
diff --git a/tests/analysis/interfaces/test_coherent_interface.py b/tests/analysis/interfaces/test_coherent_interface.py
index 081cc3c4b62..1284bc8c731 100644
--- a/tests/analysis/interfaces/test_coherent_interface.py
+++ b/tests/analysis/interfaces/test_coherent_interface.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.interfaces.coherent_interfaces import (
     CoherentInterfaceBuilder,
     from_2d_to_3d,
diff --git a/tests/analysis/interfaces/test_substrate_analyzer.py b/tests/analysis/interfaces/test_substrate_analyzer.py
index a842cd4dad7..39e75ea53f5 100644
--- a/tests/analysis/interfaces/test_substrate_analyzer.py
+++ b/tests/analysis/interfaces/test_substrate_analyzer.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.elasticity.elastic import ElasticTensor
 from pymatgen.analysis.interfaces.substrate_analyzer import SubstrateAnalyzer
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
diff --git a/tests/analysis/interfaces/test_zsl.py b/tests/analysis/interfaces/test_zsl.py
index 3cc7732eb73..d4fc0bdef2a 100644
--- a/tests/analysis/interfaces/test_zsl.py
+++ b/tests/analysis/interfaces/test_zsl.py
@@ -2,8 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_array_equal
-from pytest import approx
-
 from pymatgen.analysis.interfaces.zsl import (
     ZSLGenerator,
     fast_norm,
@@ -14,6 +12,7 @@
 )
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 __author__ = "Shyam Dwaraknath"
 __copyright__ = "Copyright 2016, The Materials Project"
diff --git a/tests/analysis/magnetism/test_analyzer.py b/tests/analysis/magnetism/test_analyzer.py
index bcdd02f1970..12e0f3029a6 100644
--- a/tests/analysis/magnetism/test_analyzer.py
+++ b/tests/analysis/magnetism/test_analyzer.py
@@ -6,8 +6,6 @@
 import pytest
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.magnetism import (
     CollinearMagneticStructureAnalyzer,
     MagneticStructureEnumerator,
@@ -16,6 +14,7 @@
 )
 from pymatgen.core import Element, Lattice, Species, Structure
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/magnetic_orderings"
 
diff --git a/tests/analysis/magnetism/test_heisenberg.py b/tests/analysis/magnetism/test_heisenberg.py
index 3eea3bd6782..968e28524ce 100644
--- a/tests/analysis/magnetism/test_heisenberg.py
+++ b/tests/analysis/magnetism/test_heisenberg.py
@@ -3,7 +3,6 @@
 from unittest import TestCase
 
 import pandas as pd
-
 from pymatgen.analysis.magnetism.heisenberg import HeisenbergMapper
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR
diff --git a/tests/analysis/magnetism/test_jahnteller.py b/tests/analysis/magnetism/test_jahnteller.py
index 6cc3356b4aa..3a5da6a5ef4 100644
--- a/tests/analysis/magnetism/test_jahnteller.py
+++ b/tests/analysis/magnetism/test_jahnteller.py
@@ -3,11 +3,10 @@
 from unittest import TestCase
 
 import numpy as np
-from pytest import approx
-
 from pymatgen.analysis.magnetism.jahnteller import JahnTellerAnalyzer, Species
 from pymatgen.core import Structure
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 
 class TestJahnTeller(TestCase):
diff --git a/tests/analysis/solar/test_slme.py b/tests/analysis/solar/test_slme.py
index 4d2e12c1ef0..906dba63bc7 100644
--- a/tests/analysis/solar/test_slme.py
+++ b/tests/analysis/solar/test_slme.py
@@ -1,9 +1,8 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.analysis.solar.slme import optics, slme
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/solar"
 
diff --git a/tests/analysis/structure_prediction/test_dopant_predictor.py b/tests/analysis/structure_prediction/test_dopant_predictor.py
index f19d032624d..a763421b0bb 100644
--- a/tests/analysis/structure_prediction/test_dopant_predictor.py
+++ b/tests/analysis/structure_prediction/test_dopant_predictor.py
@@ -2,14 +2,13 @@
 
 from unittest import TestCase
 
-from pytest import approx
-
 from pymatgen.analysis.local_env import CrystalNN
 from pymatgen.analysis.structure_prediction.dopant_predictor import (
     get_dopants_from_shannon_radii,
     get_dopants_from_substitution_probabilities,
 )
 from pymatgen.core import Species, Structure
+from pytest import approx
 
 
 class TestDopantPrediction(TestCase):
diff --git a/tests/analysis/structure_prediction/test_substitution_probability.py b/tests/analysis/structure_prediction/test_substitution_probability.py
index e6c5f9786d0..eb9115995a3 100644
--- a/tests/analysis/structure_prediction/test_substitution_probability.py
+++ b/tests/analysis/structure_prediction/test_substitution_probability.py
@@ -3,14 +3,13 @@
 import json
 from unittest import TestCase
 
-from pytest import approx
-
 from pymatgen.analysis.structure_prediction.substitution_probability import (
     SubstitutionPredictor,
     SubstitutionProbability,
 )
 from pymatgen.core import Composition, Species
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/struct_predictor"
 
diff --git a/tests/analysis/structure_prediction/test_volume_predictor.py b/tests/analysis/structure_prediction/test_volume_predictor.py
index 9f6a150aeb7..069a9dbc86f 100644
--- a/tests/analysis/structure_prediction/test_volume_predictor.py
+++ b/tests/analysis/structure_prediction/test_volume_predictor.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.structure_prediction.volume_predictor import DLSVolumePredictor, RLSVolumePredictor
 from pymatgen.core import Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/structure_prediction"
 
diff --git a/tests/analysis/test_adsorption.py b/tests/analysis/test_adsorption.py
index 9f611a2feaa..76fdc09a0cd 100644
--- a/tests/analysis/test_adsorption.py
+++ b/tests/analysis/test_adsorption.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.adsorption import AdsorbateSiteFinder, generate_all_slabs, get_rot, reorient_z
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Molecule, Structure
diff --git a/tests/analysis/test_bond_dissociation.py b/tests/analysis/test_bond_dissociation.py
index b29081413c9..6dd0d7f9af6 100644
--- a/tests/analysis/test_bond_dissociation.py
+++ b/tests/analysis/test_bond_dissociation.py
@@ -4,7 +4,6 @@
 
 import pytest
 from monty.serialization import loadfn
-
 from pymatgen.analysis.bond_dissociation import BondDissociationEnergies
 from pymatgen.util.testing import TEST_FILES_DIR
 
diff --git a/tests/analysis/test_bond_valence.py b/tests/analysis/test_bond_valence.py
index 8bfc158a574..5a0202e075b 100644
--- a/tests/analysis/test_bond_valence.py
+++ b/tests/analysis/test_bond_valence.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.bond_valence import BVAnalyzer, calculate_bv_sum, calculate_bv_sum_unordered
 from pymatgen.core import Composition, Species, Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/bond_valence"
 
diff --git a/tests/analysis/test_chempot_diagram.py b/tests/analysis/test_chempot_diagram.py
index 648d6a5a164..5465e1d050d 100644
--- a/tests/analysis/test_chempot_diagram.py
+++ b/tests/analysis/test_chempot_diagram.py
@@ -2,8 +2,6 @@
 
 import numpy as np
 from plotly.graph_objects import Figure
-from pytest import approx
-
 from pymatgen.analysis.chempot_diagram import (
     ChemicalPotentialDiagram,
     get_2d_orthonormal_vector,
@@ -13,6 +11,7 @@
 from pymatgen.core.composition import Element
 from pymatgen.entries.entry_tools import EntrySet
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis"
 
diff --git a/tests/analysis/test_cost.py b/tests/analysis/test_cost.py
index c20bed2fd54..4aa598bc5fa 100644
--- a/tests/analysis/test_cost.py
+++ b/tests/analysis/test_cost.py
@@ -2,10 +2,9 @@
 
 from unittest import TestCase
 
-from pytest import approx
-
 from pymatgen.analysis.cost import CostAnalyzer, CostDBCSV, CostDBElements
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/cost"
 
diff --git a/tests/analysis/test_dimensionality.py b/tests/analysis/test_dimensionality.py
index 8b99c6fd5e2..b83c2cb5748 100644
--- a/tests/analysis/test_dimensionality.py
+++ b/tests/analysis/test_dimensionality.py
@@ -3,7 +3,6 @@
 import networkx as nx
 import pytest
 from monty.serialization import loadfn
-
 from pymatgen.analysis.dimensionality import (
     calculate_dimensionality_of_site,
     get_dimensionality_cheon,
diff --git a/tests/analysis/test_disorder.py b/tests/analysis/test_disorder.py
index a4b930096ac..2384bc4e296 100644
--- a/tests/analysis/test_disorder.py
+++ b/tests/analysis/test_disorder.py
@@ -1,10 +1,9 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.analysis.disorder import get_warren_cowley_parameters
 from pymatgen.core import Element, Structure
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestOrderParameter(PymatgenTest):
diff --git a/tests/analysis/test_energy_models.py b/tests/analysis/test_energy_models.py
index 36d3024ac75..a2c4aa40612 100644
--- a/tests/analysis/test_energy_models.py
+++ b/tests/analysis/test_energy_models.py
@@ -1,12 +1,11 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.analysis.energy_models import EwaldElectrostaticModel, IsingModel, SymmetryModel
 from pymatgen.core import Species
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 
 class TestEwaldElectrostaticModel:
diff --git a/tests/analysis/test_eos.py b/tests/analysis/test_eos.py
index 4c02d040fd4..f31c3723eb7 100644
--- a/tests/analysis/test_eos.py
+++ b/tests/analysis/test_eos.py
@@ -2,10 +2,9 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.eos import EOS, NumericalEOS
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestEOS(PymatgenTest):
diff --git a/tests/analysis/test_ewald.py b/tests/analysis/test_ewald.py
index 285152bb8fd..7ada2e539dc 100644
--- a/tests/analysis/test_ewald.py
+++ b/tests/analysis/test_ewald.py
@@ -4,11 +4,10 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.ewald import EwaldMinimizer, EwaldSummation
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import VASP_IN_DIR
+from pytest import approx
 
 
 class TestEwaldSummation(TestCase):
diff --git a/tests/analysis/test_fragmenter.py b/tests/analysis/test_fragmenter.py
index 611edcf58dd..26b2840b3ae 100644
--- a/tests/analysis/test_fragmenter.py
+++ b/tests/analysis/test_fragmenter.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import pytest
-
 from pymatgen.analysis.fragmenter import Fragmenter
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.local_env import OpenBabelNN
diff --git a/tests/analysis/test_functional_groups.py b/tests/analysis/test_functional_groups.py
index e53a62960a0..bc59a7da57d 100644
--- a/tests/analysis/test_functional_groups.py
+++ b/tests/analysis/test_functional_groups.py
@@ -3,7 +3,6 @@
 from unittest import TestCase
 
 import pytest
-
 from pymatgen.analysis.functional_groups import FunctionalGroupExtractor
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.local_env import OpenBabelNN
diff --git a/tests/analysis/test_graphs.py b/tests/analysis/test_graphs.py
index dcb8809a818..f196cde29ad 100644
--- a/tests/analysis/test_graphs.py
+++ b/tests/analysis/test_graphs.py
@@ -10,8 +10,6 @@
 import networkx.algorithms.isomorphism as iso
 import pytest
 from monty.serialization import loadfn
-from pytest import approx
-
 from pymatgen.analysis.graphs import MoleculeGraph, MolGraphSplitError, PeriodicSite, StructureGraph
 from pymatgen.analysis.local_env import (
     CovalentBondNN,
@@ -25,6 +23,7 @@
 from pymatgen.core import Lattice, Molecule, Site, Structure
 from pymatgen.core.structure import FunctionalGroups
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 try:
     from openbabel import openbabel
diff --git a/tests/analysis/test_hhi.py b/tests/analysis/test_hhi.py
index 105072426fb..d1c95587124 100644
--- a/tests/analysis/test_hhi.py
+++ b/tests/analysis/test_hhi.py
@@ -1,8 +1,7 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.analysis.hhi import HHIModel
+from pytest import approx
 
 
 class TestHHIModel:
diff --git a/tests/analysis/test_interface_reactions.py b/tests/analysis/test_interface_reactions.py
index 3c47a6f9f3c..0b9665fef4f 100644
--- a/tests/analysis/test_interface_reactions.py
+++ b/tests/analysis/test_interface_reactions.py
@@ -8,13 +8,12 @@
 from numpy.testing import assert_allclose
 from pandas import DataFrame
 from plotly.graph_objects import Figure
-from scipy.spatial import ConvexHull
-
 from pymatgen.analysis.interface_reactions import GrandPotentialInterfacialReactivity, InterfacialReactivity
 from pymatgen.analysis.phase_diagram import GrandPotentialPhaseDiagram, PhaseDiagram
 from pymatgen.analysis.reaction_calculator import Reaction
 from pymatgen.core.composition import Composition, Element
 from pymatgen.entries.computed_entries import ComputedEntry
+from scipy.spatial import ConvexHull
 
 
 class TestInterfaceReaction(TestCase):
diff --git a/tests/analysis/test_local_env.py b/tests/analysis/test_local_env.py
index ed8b72c677d..1fbed74da82 100644
--- a/tests/analysis/test_local_env.py
+++ b/tests/analysis/test_local_env.py
@@ -7,8 +7,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.graphs import MoleculeGraph, StructureGraph
 from pymatgen.analysis.local_env import (
     BrunnerNNReal,
@@ -38,6 +36,7 @@
 )
 from pymatgen.core import Element, Lattice, Molecule, Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/local_env/fragmenter_files"
 
diff --git a/tests/analysis/test_molecule_matcher.py b/tests/analysis/test_molecule_matcher.py
index 485e3c75f2f..cca70ae1c2c 100644
--- a/tests/analysis/test_molecule_matcher.py
+++ b/tests/analysis/test_molecule_matcher.py
@@ -4,8 +4,6 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.molecule_matcher import (
     BruteForceOrderMatcher,
     GeneticOrderMatcher,
@@ -19,6 +17,7 @@
 from pymatgen.core.structure import Lattice, Molecule, Structure
 from pymatgen.io.xyz import XYZ
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 try:
     from openbabel import openbabel
diff --git a/tests/analysis/test_nmr.py b/tests/analysis/test_nmr.py
index 14490ec7a0c..86961996a71 100644
--- a/tests/analysis/test_nmr.py
+++ b/tests/analysis/test_nmr.py
@@ -2,10 +2,9 @@
 
 import numpy as np
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.analysis.nmr import ChemicalShielding, ElectricFieldGradient
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestChemicalShieldingNotation(PymatgenTest):
diff --git a/tests/analysis/test_phase_diagram.py b/tests/analysis/test_phase_diagram.py
index c42ca82ab6e..e05464d774d 100644
--- a/tests/analysis/test_phase_diagram.py
+++ b/tests/analysis/test_phase_diagram.py
@@ -12,8 +12,6 @@
 import pytest
 from monty.serialization import dumpfn, loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.phase_diagram import (
     CompoundPhaseDiagram,
     GrandPotentialPhaseDiagram,
@@ -32,6 +30,7 @@
 from pymatgen.entries.computed_entries import ComputedEntry
 from pymatgen.entries.entry_tools import EntrySet
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis"
 
diff --git a/tests/analysis/test_piezo.py b/tests/analysis/test_piezo.py
index 62569975053..559d1a3cc75 100644
--- a/tests/analysis/test_piezo.py
+++ b/tests/analysis/test_piezo.py
@@ -5,7 +5,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-
 from pymatgen.analysis.piezo import PiezoTensor
 from pymatgen.util.testing import PymatgenTest
 
diff --git a/tests/analysis/test_piezo_sensitivity.py b/tests/analysis/test_piezo_sensitivity.py
index eafaaddc6b4..19f2444f028 100644
--- a/tests/analysis/test_piezo_sensitivity.py
+++ b/tests/analysis/test_piezo_sensitivity.py
@@ -5,10 +5,9 @@
 import pickle
 
 import numpy as np
+import pymatgen
 import pytest
 from numpy.testing import assert_allclose
-
-import pymatgen
 from pymatgen.analysis.piezo_sensitivity import (
     BornEffectiveCharge,
     ForceConstantMatrix,
diff --git a/tests/analysis/test_pourbaix_diagram.py b/tests/analysis/test_pourbaix_diagram.py
index 3119877f33b..6ea90a801b3 100644
--- a/tests/analysis/test_pourbaix_diagram.py
+++ b/tests/analysis/test_pourbaix_diagram.py
@@ -7,13 +7,12 @@
 import matplotlib.pyplot as plt
 import numpy as np
 from monty.serialization import dumpfn, loadfn
-from pytest import approx
-
 from pymatgen.analysis.pourbaix_diagram import IonEntry, MultiEntry, PourbaixDiagram, PourbaixEntry, PourbaixPlotter
 from pymatgen.core.composition import Composition
 from pymatgen.core.ion import Ion
 from pymatgen.entries.computed_entries import ComputedEntry
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/pourbaix_diagram"
 
diff --git a/tests/analysis/test_quasi_harmonic_debye_approx.py b/tests/analysis/test_quasi_harmonic_debye_approx.py
index 9a9aa86bce5..fce94e37d44 100644
--- a/tests/analysis/test_quasi_harmonic_debye_approx.py
+++ b/tests/analysis/test_quasi_harmonic_debye_approx.py
@@ -4,7 +4,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.eos import EOS
 from pymatgen.analysis.quasiharmonic import QuasiHarmonicDebyeApprox
 from pymatgen.core.structure import Structure
diff --git a/tests/analysis/test_quasirrho.py b/tests/analysis/test_quasirrho.py
index 63cd0015ad4..37829e37a75 100644
--- a/tests/analysis/test_quasirrho.py
+++ b/tests/analysis/test_quasirrho.py
@@ -3,7 +3,6 @@
 from unittest import TestCase
 
 import pytest
-
 from pymatgen.analysis.quasirrho import QuasiRRHO, get_avg_mom_inertia
 from pymatgen.io.gaussian import GaussianOutput
 from pymatgen.io.qchem.outputs import QCOutput
diff --git a/tests/analysis/test_reaction_calculator.py b/tests/analysis/test_reaction_calculator.py
index dcb06819574..f8584fd5549 100644
--- a/tests/analysis/test_reaction_calculator.py
+++ b/tests/analysis/test_reaction_calculator.py
@@ -6,11 +6,10 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.reaction_calculator import BalancedReaction, ComputedReaction, Reaction, ReactionError
 from pymatgen.core.composition import Composition
 from pymatgen.entries.computed_entries import ComputedEntry
+from pytest import approx
 
 
 class TestReaction:
diff --git a/tests/analysis/test_structure_analyzer.py b/tests/analysis/test_structure_analyzer.py
index 12a0c02f991..1639729a56a 100644
--- a/tests/analysis/test_structure_analyzer.py
+++ b/tests/analysis/test_structure_analyzer.py
@@ -4,8 +4,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.structure_analyzer import (
     RelaxationAnalyzer,
     VoronoiAnalyzer,
@@ -19,6 +17,7 @@
 from pymatgen.core import Element, Lattice, Structure
 from pymatgen.io.vasp.outputs import Xdatcar
 from pymatgen.util.testing import VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestVoronoiAnalyzer(PymatgenTest):
diff --git a/tests/analysis/test_structure_matcher.py b/tests/analysis/test_structure_matcher.py
index c658585cf75..28707ef44de 100644
--- a/tests/analysis/test_structure_matcher.py
+++ b/tests/analysis/test_structure_matcher.py
@@ -6,8 +6,6 @@
 import pytest
 from monty.json import MontyDecoder
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.analysis.structure_matcher import (
     ElementComparator,
     FrameworkComparator,
@@ -18,6 +16,7 @@
 from pymatgen.core import Element, Lattice, Structure, SymmOp
 from pymatgen.util.coord import find_in_coord_list_pbc
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/structure_matcher"
 
diff --git a/tests/analysis/test_surface_analysis.py b/tests/analysis/test_surface_analysis.py
index 0e58a2099d5..07195437d80 100644
--- a/tests/analysis/test_surface_analysis.py
+++ b/tests/analysis/test_surface_analysis.py
@@ -3,12 +3,11 @@
 import json
 
 from numpy.testing import assert_allclose
-from pytest import approx
-from sympy import Number, Symbol
-
 from pymatgen.analysis.surface_analysis import NanoscaleStability, SlabEntry, SurfaceEnergyPlotter, WorkFunctionAnalyzer
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
+from sympy import Number, Symbol
 
 __author__ = "Richard Tran"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/tests/analysis/test_transition_state.py b/tests/analysis/test_transition_state.py
index 96841bc482a..0e404e02fc8 100644
--- a/tests/analysis/test_transition_state.py
+++ b/tests/analysis/test_transition_state.py
@@ -4,7 +4,6 @@
 
 from matplotlib import pyplot as plt
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.transition_state import NEBAnalysis, combine_neb_plots
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
diff --git a/tests/analysis/test_wulff.py b/tests/analysis/test_wulff.py
index 11109c1e746..c4656a79097 100644
--- a/tests/analysis/test_wulff.py
+++ b/tests/analysis/test_wulff.py
@@ -2,14 +2,13 @@
 
 import json
 
-from pytest import approx
-
 from pymatgen.analysis.wulff import WulffShape
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.coord import in_coord_list
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "Zihan Xu, Richard Tran, Balachandran Radhakrishnan"
 __copyright__ = "Copyright 2013, The Materials Virtual Lab"
diff --git a/tests/analysis/topological/test_spillage.py b/tests/analysis/topological/test_spillage.py
index 39224cdfc52..61652c97696 100644
--- a/tests/analysis/topological/test_spillage.py
+++ b/tests/analysis/topological/test_spillage.py
@@ -1,9 +1,8 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.analysis.topological.spillage import SOCSpillage
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/topological"
 
diff --git a/tests/analysis/xas/test_spectrum.py b/tests/analysis/xas/test_spectrum.py
index ccc1c3812a5..25772d15fb7 100644
--- a/tests/analysis/xas/test_spectrum.py
+++ b/tests/analysis/xas/test_spectrum.py
@@ -6,11 +6,10 @@
 import pytest
 from monty.json import MontyDecoder
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.analysis.xas.spectrum import XAS, site_weighted_spectrum
 from pymatgen.core import Element
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/spectrum_test"
 
diff --git a/tests/apps/battery/test_analyzer.py b/tests/apps/battery/test_analyzer.py
index 61426c65510..a7a22ccf015 100644
--- a/tests/apps/battery/test_analyzer.py
+++ b/tests/apps/battery/test_analyzer.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.apps.battery.analyzer import BatteryAnalyzer
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestBatteryAnalyzer(PymatgenTest):
diff --git a/tests/apps/battery/test_conversion_battery.py b/tests/apps/battery/test_conversion_battery.py
index ae17c969353..041702625a4 100644
--- a/tests/apps/battery/test_conversion_battery.py
+++ b/tests/apps/battery/test_conversion_battery.py
@@ -4,11 +4,10 @@
 from unittest import TestCase
 
 from monty.json import MontyDecoder
-from pytest import approx
-
 from pymatgen.apps.battery.conversion_battery import ConversionElectrode, ConversionVoltagePair
 from pymatgen.core.composition import Composition
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/apps/battery"
 
diff --git a/tests/apps/battery/test_insertion_battery.py b/tests/apps/battery/test_insertion_battery.py
index 4c6b9caa951..06c6ef0802f 100644
--- a/tests/apps/battery/test_insertion_battery.py
+++ b/tests/apps/battery/test_insertion_battery.py
@@ -4,11 +4,10 @@
 from unittest import TestCase
 
 from monty.json import MontyDecoder, MontyEncoder
-from pytest import approx
-
 from pymatgen.apps.battery.insertion_battery import InsertionElectrode, InsertionVoltagePair
 from pymatgen.entries.computed_entries import ComputedEntry
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/apps/battery"
 
diff --git a/tests/apps/battery/test_plotter.py b/tests/apps/battery/test_plotter.py
index 8b93b20f8bf..c9e14875e25 100644
--- a/tests/apps/battery/test_plotter.py
+++ b/tests/apps/battery/test_plotter.py
@@ -4,7 +4,6 @@
 from unittest import TestCase
 
 from monty.json import MontyDecoder
-
 from pymatgen.apps.battery.conversion_battery import ConversionElectrode
 from pymatgen.apps.battery.insertion_battery import InsertionElectrode
 from pymatgen.apps.battery.plotter import VoltageProfilePlotter
diff --git a/tests/apps/borg/test_hive.py b/tests/apps/borg/test_hive.py
index 766086d429b..64b64814c70 100644
--- a/tests/apps/borg/test_hive.py
+++ b/tests/apps/borg/test_hive.py
@@ -3,8 +3,6 @@
 import os
 from unittest import TestCase
 
-from pytest import approx
-
 from pymatgen.apps.borg.hive import (
     GaussianToComputedEntryDrone,
     SimpleVaspToComputedEntryDrone,
@@ -12,6 +10,7 @@
 )
 from pymatgen.entries.computed_entries import ComputedStructureEntry
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_OUT_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/apps/borg"
 
diff --git a/tests/apps/borg/test_queen.py b/tests/apps/borg/test_queen.py
index b95e660f7f8..14cc20679a9 100644
--- a/tests/apps/borg/test_queen.py
+++ b/tests/apps/borg/test_queen.py
@@ -1,10 +1,9 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.apps.borg.hive import VaspToComputedEntryDrone
 from pymatgen.apps.borg.queen import BorgQueen
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/tests/command_line/test_bader_caller.py b/tests/command_line/test_bader_caller.py
index c3d9b609946..5bff1599c62 100644
--- a/tests/command_line/test_bader_caller.py
+++ b/tests/command_line/test_bader_caller.py
@@ -8,10 +8,9 @@
 import pytest
 from monty.shutil import copy_r
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.command_line.bader_caller import BaderAnalysis, bader_analysis_from_path
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/command_line/bader"
 
diff --git a/tests/command_line/test_critic2_caller.py b/tests/command_line/test_critic2_caller.py
index 46218f94e8c..4f1a7cf648f 100644
--- a/tests/command_line/test_critic2_caller.py
+++ b/tests/command_line/test_critic2_caller.py
@@ -4,11 +4,10 @@
 from unittest import TestCase
 
 import pytest
-from pytest import approx
-
 from pymatgen.command_line.critic2_caller import Critic2Analysis, Critic2Caller
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 __author__ = "Matthew Horton"
 __version__ = "0.1"
diff --git a/tests/command_line/test_enumlib_caller.py b/tests/command_line/test_enumlib_caller.py
index 010bb0bd1b8..d21b5b67986 100644
--- a/tests/command_line/test_enumlib_caller.py
+++ b/tests/command_line/test_enumlib_caller.py
@@ -5,14 +5,13 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.command_line.enumlib_caller import EnumError, EnumlibAdaptor
 from pymatgen.core import Element, Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.transformations.site_transformations import RemoveSitesTransformation
 from pymatgen.transformations.standard_transformations import SubstitutionTransformation
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 enum_cmd = which("enum.x") or which("multienum.x")
 makestr_cmd = which("makestr.x") or which("makeStr.x") or which("makeStr.py")
diff --git a/tests/command_line/test_gulp_caller.py b/tests/command_line/test_gulp_caller.py
index 054d0e7c023..aa0faf1d16e 100644
--- a/tests/command_line/test_gulp_caller.py
+++ b/tests/command_line/test_gulp_caller.py
@@ -14,7 +14,6 @@
 
 import numpy as np
 import pytest
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.command_line.gulp_caller import (
     BuckinghamPotential,
diff --git a/tests/command_line/test_mcsqs_caller.py b/tests/command_line/test_mcsqs_caller.py
index 39714b1f4f1..9dd6303a1dc 100644
--- a/tests/command_line/test_mcsqs_caller.py
+++ b/tests/command_line/test_mcsqs_caller.py
@@ -4,7 +4,6 @@
 
 import pytest
 from monty.serialization import loadfn
-
 from pymatgen.command_line.mcsqs_caller import run_mcsqs
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
diff --git a/tests/command_line/test_vampire_caller.py b/tests/command_line/test_vampire_caller.py
index 19efe2eef1f..e8cc2330f02 100644
--- a/tests/command_line/test_vampire_caller.py
+++ b/tests/command_line/test_vampire_caller.py
@@ -4,11 +4,10 @@
 
 import pandas as pd
 import pytest
-from pytest import approx
-
 from pymatgen.command_line.vampire_caller import VampireCaller
 from pymatgen.core.structure import Structure
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/analysis/magnetic_orderings"
 
diff --git a/tests/core/test_bonds.py b/tests/core/test_bonds.py
index 777d938619a..9154207aba6 100644
--- a/tests/core/test_bonds.py
+++ b/tests/core/test_bonds.py
@@ -1,10 +1,9 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.core import Element, Site
 from pymatgen.core.bonds import CovalentBond, get_bond_length, get_bond_order, obtain_all_bond_lengths
+from pytest import approx
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Project"
diff --git a/tests/core/test_composition.py b/tests/core/test_composition.py
index f520438c15b..1cf2c688e31 100644
--- a/tests/core/test_composition.py
+++ b/tests/core/test_composition.py
@@ -10,11 +10,10 @@
 
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core import Composition, DummySpecies, Element, Species
 from pymatgen.core.composition import ChemicalPotential
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestComposition(PymatgenTest):
diff --git a/tests/core/test_interface.py b/tests/core/test_interface.py
index 22cd178dd5b..1757265fd27 100644
--- a/tests/core/test_interface.py
+++ b/tests/core/test_interface.py
@@ -2,13 +2,12 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.interface import GrainBoundary, GrainBoundaryGenerator, Interface
 from pymatgen.core.structure import Structure
 from pymatgen.core.surface import SlabGenerator
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/core/grain_boundary"
 
diff --git a/tests/core/test_ion.py b/tests/core/test_ion.py
index 16037ec35be..f501287ed6d 100644
--- a/tests/core/test_ion.py
+++ b/tests/core/test_ion.py
@@ -4,7 +4,6 @@
 from unittest import TestCase
 
 import pytest
-
 from pymatgen.core import Composition, Element
 from pymatgen.core.ion import Ion
 
diff --git a/tests/core/test_lattice.py b/tests/core/test_lattice.py
index ce5cff053aa..91a84688039 100644
--- a/tests/core/test_lattice.py
+++ b/tests/core/test_lattice.py
@@ -5,11 +5,10 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice, get_points_in_spheres
 from pymatgen.core.operations import SymmOp
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestLattice(PymatgenTest):
diff --git a/tests/core/test_molecular_orbitals.py b/tests/core/test_molecular_orbitals.py
index 4476c856d17..a1699967585 100644
--- a/tests/core/test_molecular_orbitals.py
+++ b/tests/core/test_molecular_orbitals.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import pytest
-
 from pymatgen.core.molecular_orbitals import MolecularOrbitals
 from pymatgen.util.testing import PymatgenTest
 
diff --git a/tests/core/test_operations.py b/tests/core/test_operations.py
index d2dcc26de42..abd9d4357a6 100644
--- a/tests/core/test_operations.py
+++ b/tests/core/test_operations.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.core.operations import MagSymmOp, SymmOp
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.util.testing import PymatgenTest
diff --git a/tests/core/test_periodic_table.py b/tests/core/test_periodic_table.py
index 90cfdc11eaf..a0ffe06fead 100644
--- a/tests/core/test_periodic_table.py
+++ b/tests/core/test_periodic_table.py
@@ -8,13 +8,12 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.core import DummySpecies, Element, Species, get_el_sp
 from pymatgen.core.periodic_table import ElementBase, ElementType
 from pymatgen.core.units import Ha_to_eV
 from pymatgen.io.core import ParseError
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestElement(PymatgenTest):
diff --git a/tests/core/test_sites.py b/tests/core/test_sites.py
index a80689d9dfd..ee3911c29eb 100644
--- a/tests/core/test_sites.py
+++ b/tests/core/test_sites.py
@@ -5,11 +5,10 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core import Composition, Element, Lattice, PeriodicSite, Site, Species
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 class TestSite(PymatgenTest):
diff --git a/tests/core/test_spectrum.py b/tests/core/test_spectrum.py
index 86fb7e7266b..9f6fe473eba 100644
--- a/tests/core/test_spectrum.py
+++ b/tests/core/test_spectrum.py
@@ -2,11 +2,10 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-from scipy import stats
-
 from pymatgen.core.spectrum import Spectrum
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
+from scipy import stats
 
 
 class TestSpectrum(PymatgenTest):
diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
index e1d911ad40c..ded309c74aa 100644
--- a/tests/core/test_structure.py
+++ b/tests/core/test_structure.py
@@ -12,8 +12,6 @@
 import pytest
 from monty.json import MontyDecoder, MontyEncoder
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core import SETTINGS, Composition, Element, Lattice, Species
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.structure import (
@@ -30,6 +28,7 @@
 from pymatgen.io.cif import CifParser
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, PymatgenTest
+from pytest import approx
 
 try:
     from ase.atoms import Atoms
diff --git a/tests/core/test_surface.py b/tests/core/test_surface.py
index 8548e13d74e..7c386a2c7e2 100644
--- a/tests/core/test_surface.py
+++ b/tests/core/test_surface.py
@@ -6,10 +6,8 @@
 import unittest
 
 import numpy as np
-from numpy.testing import assert_allclose
-from pytest import approx
-
 import pymatgen
+from numpy.testing import assert_allclose
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Lattice, Structure
 from pymatgen.core.surface import (
@@ -26,6 +24,7 @@
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.symmetry.groups import SpaceGroup
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestSlab(PymatgenTest):
diff --git a/tests/core/test_tensors.py b/tests/core/test_tensors.py
index 28548c3c3ba..0be6d488207 100644
--- a/tests/core/test_tensors.py
+++ b/tests/core/test_tensors.py
@@ -6,12 +6,11 @@
 import pytest
 from monty.serialization import MontyDecoder, loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.operations import SymmOp
 from pymatgen.core.tensors import SquareTensor, Tensor, TensorCollection, TensorMapping, itertools, symmetry_reduce
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestTensor(PymatgenTest):
diff --git a/tests/core/test_trajectory.py b/tests/core/test_trajectory.py
index 444b476c66b..f767412e7c8 100644
--- a/tests/core/test_trajectory.py
+++ b/tests/core/test_trajectory.py
@@ -6,7 +6,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.core.trajectory import Trajectory
diff --git a/tests/core/test_units.py b/tests/core/test_units.py
index 2abfd5df8f0..f2c2881b189 100644
--- a/tests/core/test_units.py
+++ b/tests/core/test_units.py
@@ -4,8 +4,6 @@
 
 import pytest
 from numpy.testing import assert_array_equal
-from pytest import approx
-
 from pymatgen.core.units import (
     ArrayWithUnit,
     Energy,
@@ -27,6 +25,7 @@
     unitized,
 )
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 
 def test_unit_conversions():
diff --git a/tests/core/test_xcfunc.py b/tests/core/test_xcfunc.py
index 1cc64bbebc8..8eba2c2dcc8 100644
--- a/tests/core/test_xcfunc.py
+++ b/tests/core/test_xcfunc.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import pytest
-
 from pymatgen.core.xcfunc import XcFunc
 from pymatgen.util.testing import PymatgenTest
 
diff --git a/tests/electronic_structure/test_bandstructure.py b/tests/electronic_structure/test_bandstructure.py
index a6d9d9dfc41..0daa57fcab2 100644
--- a/tests/electronic_structure/test_bandstructure.py
+++ b/tests/electronic_structure/test_bandstructure.py
@@ -8,8 +8,6 @@
 import pytest
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.electronic_structure.bandstructure import (
     BandStructureSymmLine,
@@ -21,6 +19,7 @@
 from pymatgen.electronic_structure.plotter import BSPlotterProjected
 from pymatgen.io.vasp import BSVasprun
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/bandstructure"
 
diff --git a/tests/electronic_structure/test_boltztrap.py b/tests/electronic_structure/test_boltztrap.py
index 4d1637dd56d..8bdb69a5e19 100644
--- a/tests/electronic_structure/test_boltztrap.py
+++ b/tests/electronic_structure/test_boltztrap.py
@@ -6,12 +6,11 @@
 
 import pytest
 from monty.serialization import loadfn
-from pytest import approx
-
 from pymatgen.electronic_structure.bandstructure import BandStructure
 from pymatgen.electronic_structure.boltztrap import BoltztrapAnalyzer, BoltztrapRunner
 from pymatgen.electronic_structure.core import OrbitalType, Spin
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 try:
     from ase.io.cube import read_cube
diff --git a/tests/electronic_structure/test_boltztrap2.py b/tests/electronic_structure/test_boltztrap2.py
index 35926215e2e..b8660fbe61d 100644
--- a/tests/electronic_structure/test_boltztrap2.py
+++ b/tests/electronic_structure/test_boltztrap2.py
@@ -5,11 +5,10 @@
 import numpy as np
 import pytest
 from monty.serialization import loadfn
-from pytest import approx
-
 from pymatgen.electronic_structure.core import OrbitalType, Spin
 from pymatgen.io.vasp import Vasprun
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 try:
     from pymatgen.electronic_structure.boltztrap2 import (
diff --git a/tests/electronic_structure/test_cohp.py b/tests/electronic_structure/test_cohp.py
index 2f9f827ba8b..2b44b6eca1b 100644
--- a/tests/electronic_structure/test_cohp.py
+++ b/tests/electronic_structure/test_cohp.py
@@ -5,8 +5,6 @@
 
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.electronic_structure.cohp import (
     Cohp,
     CompleteCohp,
@@ -16,6 +14,7 @@
 )
 from pymatgen.electronic_structure.core import Orbital, Spin
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/cohp"
 
diff --git a/tests/electronic_structure/test_core.py b/tests/electronic_structure/test_core.py
index 2abad986cc4..243d1bef73b 100644
--- a/tests/electronic_structure/test_core.py
+++ b/tests/electronic_structure/test_core.py
@@ -3,7 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.core import Lattice
 from pymatgen.electronic_structure.core import Magmom, Orbital, Spin
 
diff --git a/tests/electronic_structure/test_dos.py b/tests/electronic_structure/test_dos.py
index c69cbcc54ba..e515f0411c4 100644
--- a/tests/electronic_structure/test_dos.py
+++ b/tests/electronic_structure/test_dos.py
@@ -8,12 +8,11 @@
 from monty.io import zopen
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core import Element, Structure
 from pymatgen.electronic_structure.core import Orbital, OrbitalType, Spin
 from pymatgen.electronic_structure.dos import DOS, CompleteDos, FermiDos, LobsterCompleteDos
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/dos"
 
diff --git a/tests/electronic_structure/test_plotter.py b/tests/electronic_structure/test_plotter.py
index 9728bc8d5d4..304c7216083 100644
--- a/tests/electronic_structure/test_plotter.py
+++ b/tests/electronic_structure/test_plotter.py
@@ -10,8 +10,6 @@
 import pytest
 from matplotlib import rc
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.bandstructure import BandStructureSymmLine
 from pymatgen.electronic_structure.boltztrap import BoltztrapAnalyzer
@@ -31,6 +29,7 @@
 )
 from pymatgen.io.vasp import Vasprun
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 BAND_TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/bandstructure"
 
diff --git a/tests/entries/test_compatibility.py b/tests/entries/test_compatibility.py
index 850a4234d69..7eeea95e918 100644
--- a/tests/entries/test_compatibility.py
+++ b/tests/entries/test_compatibility.py
@@ -9,11 +9,9 @@
 from typing import TYPE_CHECKING
 from unittest import TestCase
 
+import pymatgen
 import pytest
 from monty.json import MontyDecoder
-from pytest import approx
-
-import pymatgen
 from pymatgen.core import Element, Species
 from pymatgen.core.composition import Composition
 from pymatgen.core.lattice import Lattice
@@ -34,6 +32,7 @@
 )
 from pymatgen.entries.computed_entries import ComputedEntry, ComputedStructureEntry, ConstantEnergyAdjustment
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 if TYPE_CHECKING:
     from pymatgen.util.typing import CompositionLike
diff --git a/tests/entries/test_computed_entries.py b/tests/entries/test_computed_entries.py
index aee3aade715..a7a00c7f88c 100644
--- a/tests/entries/test_computed_entries.py
+++ b/tests/entries/test_computed_entries.py
@@ -7,8 +7,6 @@
 
 import pytest
 from monty.json import MontyDecoder
-from pytest import approx
-
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.entries.compatibility import MaterialsProject2020Compatibility
 from pymatgen.entries.computed_entries import (
@@ -23,6 +21,7 @@
 )
 from pymatgen.io.vasp.outputs import Vasprun
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_OUT_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/entries"
 
diff --git a/tests/entries/test_correction_calculator.py b/tests/entries/test_correction_calculator.py
index 02d0fb517a8..c5b8f90a657 100644
--- a/tests/entries/test_correction_calculator.py
+++ b/tests/entries/test_correction_calculator.py
@@ -3,7 +3,6 @@
 from unittest import TestCase
 
 import pytest
-
 from pymatgen.entries.correction_calculator import CorrectionCalculator
 from pymatgen.util.testing import TEST_FILES_DIR
 
diff --git a/tests/entries/test_entry_tools.py b/tests/entries/test_entry_tools.py
index 01f4255d8ff..a939dd4106e 100644
--- a/tests/entries/test_entry_tools.py
+++ b/tests/entries/test_entry_tools.py
@@ -4,7 +4,6 @@
 
 import pytest
 from monty.serialization import dumpfn, loadfn
-
 from pymatgen.core import Element
 from pymatgen.entries.computed_entries import ComputedEntry
 from pymatgen.entries.entry_tools import EntrySet, group_entries_by_composition, group_entries_by_structure
diff --git a/tests/entries/test_exp_entries.py b/tests/entries/test_exp_entries.py
index b73be4ad8a4..4ebb14d9d70 100644
--- a/tests/entries/test_exp_entries.py
+++ b/tests/entries/test_exp_entries.py
@@ -4,10 +4,9 @@
 from unittest import TestCase
 
 from monty.json import MontyDecoder
-from pytest import approx
-
 from pymatgen.entries.exp_entries import ExpEntry
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 
 class TestExpEntry(TestCase):
diff --git a/tests/entries/test_mixing_scheme.py b/tests/entries/test_mixing_scheme.py
index 860ab42a0e7..33d71c5a5b8 100644
--- a/tests/entries/test_mixing_scheme.py
+++ b/tests/entries/test_mixing_scheme.py
@@ -108,7 +108,6 @@
 import pytest
 from monty.json import MontyDecoder
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core.lattice import Lattice
diff --git a/tests/ext/test_cod.py b/tests/ext/test_cod.py
index 9a3164d03d0..e2bc6ba9143 100644
--- a/tests/ext/test_cod.py
+++ b/tests/ext/test_cod.py
@@ -6,7 +6,6 @@
 
 import pytest
 import requests
-
 from pymatgen.ext.cod import COD
 
 if "CI" in os.environ:  # test is slow and flaky, skip in CI. see
diff --git a/tests/ext/test_matproj.py b/tests/ext/test_matproj.py
index ec5ee928620..8489cf438c3 100644
--- a/tests/ext/test_matproj.py
+++ b/tests/ext/test_matproj.py
@@ -7,9 +7,6 @@
 import pytest
 import requests
 from numpy.testing import assert_allclose
-from pytest import approx
-from ruamel.yaml import YAML
-
 from pymatgen.analysis.phase_diagram import PhaseDiagram
 from pymatgen.analysis.pourbaix_diagram import PourbaixDiagram, PourbaixEntry
 from pymatgen.analysis.reaction_calculator import Reaction
@@ -24,6 +21,8 @@
 from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
 from pymatgen.phonon.dos import CompletePhononDos
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
+from ruamel.yaml import YAML
 
 try:
     skip_mprester_tests = requests.get("https://materialsproject.org", timeout=600).status_code != 200
diff --git a/tests/ext/test_optimade.py b/tests/ext/test_optimade.py
index ea351acb8c7..2af457c38af 100644
--- a/tests/ext/test_optimade.py
+++ b/tests/ext/test_optimade.py
@@ -2,7 +2,6 @@
 
 import pytest
 import requests
-
 from pymatgen.ext.optimade import OptimadeRester
 from pymatgen.util.testing import PymatgenTest
 
diff --git a/tests/io/abinit/test_abiobjects.py b/tests/io/abinit/test_abiobjects.py
index 8bbfa3a7441..5dcbff0b26d 100644
--- a/tests/io/abinit/test_abiobjects.py
+++ b/tests/io/abinit/test_abiobjects.py
@@ -3,8 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core.structure import Structure
 from pymatgen.core.units import Ha_to_eV, bohr_to_ang
 from pymatgen.io.abinit.abiobjects import (
@@ -20,6 +18,7 @@
     structure_to_abivars,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestLatticeFromAbivars(PymatgenTest):
diff --git a/tests/io/abinit/test_inputs.py b/tests/io/abinit/test_inputs.py
index 5d95dc95fb9..27f4e10be09 100644
--- a/tests/io/abinit/test_inputs.py
+++ b/tests/io/abinit/test_inputs.py
@@ -6,7 +6,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_array_equal
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.abinit.inputs import (
     BasicAbinitInput,
diff --git a/tests/io/abinit/test_netcdf.py b/tests/io/abinit/test_netcdf.py
index cd01b0e4b90..45f3343315c 100644
--- a/tests/io/abinit/test_netcdf.py
+++ b/tests/io/abinit/test_netcdf.py
@@ -3,7 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.abinit import EtsfReader
 from pymatgen.io.abinit.netcdf import AbinitHeader
diff --git a/tests/io/abinit/test_pseudos.py b/tests/io/abinit/test_pseudos.py
index 66b9e22f10e..28a48cfcf1e 100644
--- a/tests/io/abinit/test_pseudos.py
+++ b/tests/io/abinit/test_pseudos.py
@@ -4,10 +4,9 @@
 from collections import defaultdict
 
 import pytest
-from pytest import approx
-
 from pymatgen.io.abinit.pseudos import Pseudo, PseudoTable
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/abinit"
 
diff --git a/tests/io/aims/conftest.py b/tests/io/aims/conftest.py
index 5060ba4b259..177aeb38001 100644
--- a/tests/io/aims/conftest.py
+++ b/tests/io/aims/conftest.py
@@ -3,7 +3,6 @@
 import os
 
 import pytest
-
 from pymatgen.core import SETTINGS
 
 module_dir = os.path.dirname(__file__)
diff --git a/tests/io/aims/test_aims_inputs.py b/tests/io/aims/test_aims_inputs.py
index d39baafd277..5ded1722eaf 100644
--- a/tests/io/aims/test_aims_inputs.py
+++ b/tests/io/aims/test_aims_inputs.py
@@ -8,7 +8,6 @@
 import pytest
 from monty.json import MontyDecoder, MontyEncoder
 from numpy.testing import assert_allclose
-
 from pymatgen.core import SETTINGS
 from pymatgen.io.aims.inputs import (
     ALLOWED_AIMS_CUBE_TYPES,
diff --git a/tests/io/aims/test_aims_outputs.py b/tests/io/aims/test_aims_outputs.py
index deb0554f658..1d675dad2a3 100644
--- a/tests/io/aims/test_aims_outputs.py
+++ b/tests/io/aims/test_aims_outputs.py
@@ -6,7 +6,6 @@
 
 from monty.json import MontyDecoder, MontyEncoder
 from numpy.testing import assert_allclose
-
 from pymatgen.core import Structure
 from pymatgen.io.aims.outputs import AimsOutput
 
diff --git a/tests/io/aims/test_aims_parsers.py b/tests/io/aims/test_aims_parsers.py
index 1d30799122d..e6cb7d6eb7a 100644
--- a/tests/io/aims/test_aims_parsers.py
+++ b/tests/io/aims/test_aims_parsers.py
@@ -6,7 +6,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.core.tensors import Tensor
 from pymatgen.io.aims.parsers import (
     EV_PER_A3_TO_KBAR,
diff --git a/tests/io/aims/test_sets/test_input_set.py b/tests/io/aims/test_sets/test_input_set.py
index fb7acf5011d..f5d87fe3881 100644
--- a/tests/io/aims/test_sets/test_input_set.py
+++ b/tests/io/aims/test_sets/test_input_set.py
@@ -5,7 +5,6 @@
 from pathlib import Path
 
 import pytest
-
 from pymatgen.core import Structure
 from pymatgen.io.aims.sets import AimsInputSet
 
diff --git a/tests/io/cp2k/test_inputs.py b/tests/io/cp2k/test_inputs.py
index a4b344cda19..9120a789f6d 100644
--- a/tests/io/cp2k/test_inputs.py
+++ b/tests/io/cp2k/test_inputs.py
@@ -3,8 +3,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.cp2k.inputs import (
     BasisFile,
@@ -23,6 +21,7 @@
     SectionList,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/cp2k"
 
diff --git a/tests/io/cp2k/test_outputs.py b/tests/io/cp2k/test_outputs.py
index cd3214af175..fafe2b8be91 100644
--- a/tests/io/cp2k/test_outputs.py
+++ b/tests/io/cp2k/test_outputs.py
@@ -4,10 +4,9 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.io.cp2k.outputs import Cp2kOutput
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/cp2k"
 
diff --git a/tests/io/cp2k/test_sets.py b/tests/io/cp2k/test_sets.py
index ecb644a82a3..c986f02db6a 100644
--- a/tests/io/cp2k/test_sets.py
+++ b/tests/io/cp2k/test_sets.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.io.cp2k.sets import SETTINGS, Cp2kValidationError, DftSet, GaussianTypeOrbitalBasisSet, GthPotential
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/cp2k"
 
diff --git a/tests/io/exciting/test_inputs.py b/tests/io/exciting/test_inputs.py
index a5a221221b3..02528023893 100644
--- a/tests/io/exciting/test_inputs.py
+++ b/tests/io/exciting/test_inputs.py
@@ -3,7 +3,6 @@
 from xml.etree import ElementTree
 
 from numpy.testing import assert_allclose
-
 from pymatgen.core import Lattice, Structure
 from pymatgen.io.exciting import ExcitingInput
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
diff --git a/tests/io/feff/test_inputs.py b/tests/io/feff/test_inputs.py
index b95bcc536e1..cf06dd92bf9 100644
--- a/tests/io/feff/test_inputs.py
+++ b/tests/io/feff/test_inputs.py
@@ -4,11 +4,10 @@
 from unittest import TestCase
 
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core import Molecule, Structure
 from pymatgen.io.feff.inputs import Atoms, Header, Paths, Potential, Tags
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 FEFF_TEST_DIR = f"{TEST_FILES_DIR}/io/feff"
 
diff --git a/tests/io/feff/test_sets.py b/tests/io/feff/test_sets.py
index e57e560996c..059d2422550 100644
--- a/tests/io/feff/test_sets.py
+++ b/tests/io/feff/test_sets.py
@@ -5,7 +5,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.core.structure import Lattice, Molecule, Structure
 from pymatgen.io.feff.inputs import Atoms, Header, Potential, Tags
 from pymatgen.io.feff.sets import FEFFDictSet, MPELNESSet, MPEXAFSSet, MPXANESSet
diff --git a/tests/io/lammps/test_data.py b/tests/io/lammps/test_data.py
index d2fb6541926..e88732fb033 100644
--- a/tests/io/lammps/test_data.py
+++ b/tests/io/lammps/test_data.py
@@ -10,12 +10,11 @@
 import pytest
 from monty.json import MontyDecoder, MontyEncoder
 from numpy.testing import assert_allclose
-from pytest import approx
-from ruamel.yaml import YAML
-
 from pymatgen.core import Element, Lattice, Molecule, Structure
 from pymatgen.io.lammps.data import CombinedData, ForceField, LammpsBox, LammpsData, Topology, lattice_2_lmpbox
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
+from ruamel.yaml import YAML
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/lammps"
 
diff --git a/tests/io/lammps/test_inputs.py b/tests/io/lammps/test_inputs.py
index d56765fdad3..a3abdcceb16 100644
--- a/tests/io/lammps/test_inputs.py
+++ b/tests/io/lammps/test_inputs.py
@@ -6,7 +6,6 @@
 
 import pandas as pd
 import pytest
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.io.lammps.data import LammpsData
diff --git a/tests/io/lammps/test_outputs.py b/tests/io/lammps/test_outputs.py
index 6d5e83c3089..e982cf21f18 100644
--- a/tests/io/lammps/test_outputs.py
+++ b/tests/io/lammps/test_outputs.py
@@ -7,7 +7,6 @@
 import numpy as np
 import pandas as pd
 from numpy.testing import assert_allclose
-
 from pymatgen.io.lammps.outputs import LammpsDump, parse_lammps_dumps, parse_lammps_log
 from pymatgen.util.testing import TEST_FILES_DIR
 
diff --git a/tests/io/lobster/test_inputs.py b/tests/io/lobster/test_inputs.py
index 646a2f70eb3..62f413a1947 100644
--- a/tests/io/lobster/test_inputs.py
+++ b/tests/io/lobster/test_inputs.py
@@ -7,8 +7,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core.structure import Structure
 from pymatgen.electronic_structure.cohp import IcohpCollection
 from pymatgen.electronic_structure.core import Orbital, Spin
@@ -32,6 +30,7 @@
 from pymatgen.io.vasp import Vasprun
 from pymatgen.io.vasp.inputs import Incar, Kpoints, Potcar
 from pymatgen.util.testing import FAKE_POTCAR_DIR, TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/cohp"
 
diff --git a/tests/io/lobster/test_lobsterenv.py b/tests/io/lobster/test_lobsterenv.py
index 713c4b17eff..a97f2d5ecdd 100644
--- a/tests/io/lobster/test_lobsterenv.py
+++ b/tests/io/lobster/test_lobsterenv.py
@@ -5,8 +5,6 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.graphs import StructureGraph
 from pymatgen.core import Element
 from pymatgen.core.structure import Structure
@@ -15,6 +13,7 @@
 from pymatgen.io.lobster import Charge, Icohplist
 from pymatgen.io.lobster.lobsterenv import LobsterNeighbors
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 __author__ = "Janine George"
 __copyright__ = "Copyright 2021, The Materials Project"
diff --git a/tests/io/pwmat/test_inputs.py b/tests/io/pwmat/test_inputs.py
index 1343ef6832a..8ee41de8552 100644
--- a/tests/io/pwmat/test_inputs.py
+++ b/tests/io/pwmat/test_inputs.py
@@ -3,7 +3,6 @@
 import pytest
 from monty.io import zopen
 from numpy.testing import assert_allclose
-
 from pymatgen.core import Composition, Structure
 from pymatgen.io.pwmat.inputs import (
     ACExtractor,
diff --git a/tests/io/qchem/test_inputs.py b/tests/io/qchem/test_inputs.py
index 6a49daba428..c5c0515fa57 100644
--- a/tests/io/qchem/test_inputs.py
+++ b/tests/io/qchem/test_inputs.py
@@ -5,7 +5,6 @@
 
 import pytest
 from monty.serialization import loadfn
-
 from pymatgen.core.structure import Molecule
 from pymatgen.io.qchem.inputs import QCInput
 from pymatgen.io.qchem.sets import OptSet
diff --git a/tests/io/qchem/test_outputs.py b/tests/io/qchem/test_outputs.py
index bd900253583..31e54f67b3f 100644
--- a/tests/io/qchem/test_outputs.py
+++ b/tests/io/qchem/test_outputs.py
@@ -7,8 +7,6 @@
 import pytest
 from monty.serialization import dumpfn, loadfn
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.structure import Molecule
 from pymatgen.io.qchem.outputs import (
     QCOutput,
@@ -18,6 +16,7 @@
     orbital_coeffs_parser,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 try:
     from openbabel import openbabel
diff --git a/tests/io/qchem/test_sets.py b/tests/io/qchem/test_sets.py
index 041003d4428..aa2037dac17 100644
--- a/tests/io/qchem/test_sets.py
+++ b/tests/io/qchem/test_sets.py
@@ -3,7 +3,6 @@
 import os
 
 import pytest
-
 from pymatgen.io.qchem.sets import (
     ForceSet,
     FreqSet,
diff --git a/tests/io/qchem/test_utils.py b/tests/io/qchem/test_utils.py
index 394ab8c142b..260dd803462 100644
--- a/tests/io/qchem/test_utils.py
+++ b/tests/io/qchem/test_utils.py
@@ -5,7 +5,6 @@
 
 import pytest
 from monty.io import zopen
-
 from pymatgen.io.qchem.utils import lower_and_check_unique, process_parsed_hess
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
diff --git a/tests/io/test_adf.py b/tests/io/test_adf.py
index d3b6785320f..702fbc87d72 100644
--- a/tests/io/test_adf.py
+++ b/tests/io/test_adf.py
@@ -1,10 +1,9 @@
 from __future__ import annotations
 
-from pytest import approx
-
 from pymatgen.core.structure import Molecule
 from pymatgen.io.adf import AdfInput, AdfKey, AdfOutput, AdfTask
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 __author__ = "Xin Chen, chenxin13@mails.tsinghua.edu.cn"
 
diff --git a/tests/io/test_ase.py b/tests/io/test_ase.py
index daf7b0c77bd..5ed59b6afff 100644
--- a/tests/io/test_ase.py
+++ b/tests/io/test_ase.py
@@ -3,7 +3,6 @@
 import numpy as np
 import pytest
 from monty.json import MontyDecoder, jsanitize
-
 from pymatgen.core import Composition, Lattice, Molecule, Structure
 from pymatgen.core.structure import StructureError
 from pymatgen.io.ase import AseAtomsAdaptor, MSONAtoms
diff --git a/tests/io/test_atat.py b/tests/io/test_atat.py
index a9562f92511..6cf13574495 100644
--- a/tests/io/test_atat.py
+++ b/tests/io/test_atat.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.atat import Mcsqs
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/atat/mcsqs"
 
diff --git a/tests/io/test_babel.py b/tests/io/test_babel.py
index e1724176ec4..589330d94c5 100644
--- a/tests/io/test_babel.py
+++ b/tests/io/test_babel.py
@@ -4,14 +4,13 @@
 from unittest import TestCase
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.molecule_matcher import MoleculeMatcher
 from pymatgen.core.structure import Molecule
 from pymatgen.io.babel import BabelMolAdaptor
 from pymatgen.io.xyz import XYZ
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 pybel = pytest.importorskip("openbabel.pybel")
 
diff --git a/tests/io/test_cif.py b/tests/io/test_cif.py
index f536a4f4021..8abc5127813 100644
--- a/tests/io/test_cif.py
+++ b/tests/io/test_cif.py
@@ -2,14 +2,13 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import Composition, DummySpecies, Element, Lattice, Species, Structure
 from pymatgen.electronic_structure.core import Magmom
 from pymatgen.io.cif import CifBlock, CifParser, CifWriter
 from pymatgen.symmetry.structure import SymmetrizedStructure
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, PymatgenTest
+from pytest import approx
 
 try:
     import pybtex
diff --git a/tests/io/test_core.py b/tests/io/test_core.py
index f3f08b46185..7c457339249 100644
--- a/tests/io/test_core.py
+++ b/tests/io/test_core.py
@@ -6,7 +6,6 @@
 
 import pytest
 from monty.serialization import MontyDecoder
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.cif import CifParser, CifWriter
 from pymatgen.io.core import InputFile, InputSet
diff --git a/tests/io/test_gaussian.py b/tests/io/test_gaussian.py
index 7dc76b78b1b..fc694fa7f97 100644
--- a/tests/io/test_gaussian.py
+++ b/tests/io/test_gaussian.py
@@ -3,12 +3,11 @@
 from unittest import TestCase
 
 import pytest
-from pytest import approx
-
 from pymatgen.core.structure import Molecule
 from pymatgen.electronic_structure.core import Spin
 from pymatgen.io.gaussian import GaussianInput, GaussianOutput
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/gaussian"
 
diff --git a/tests/io/test_jarvis.py b/tests/io/test_jarvis.py
index 75c3c78eb82..00a6b4f88f0 100644
--- a/tests/io/test_jarvis.py
+++ b/tests/io/test_jarvis.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import pytest
-
 from pymatgen.core import Structure
 from pymatgen.io.jarvis import Atoms, JarvisAtomsAdaptor
 from pymatgen.util.testing import VASP_IN_DIR
diff --git a/tests/io/test_lmto.py b/tests/io/test_lmto.py
index 393a0b06bae..d398bd431b3 100644
--- a/tests/io/test_lmto.py
+++ b/tests/io/test_lmto.py
@@ -4,7 +4,6 @@
 
 import numpy as np
 from numpy.testing import assert_array_equal
-
 from pymatgen.core.structure import Structure
 from pymatgen.core.units import Ry_to_eV
 from pymatgen.electronic_structure.core import Spin
diff --git a/tests/io/test_nwchem.py b/tests/io/test_nwchem.py
index a81dc751ec0..5f4a13c8b5a 100644
--- a/tests/io/test_nwchem.py
+++ b/tests/io/test_nwchem.py
@@ -4,11 +4,10 @@
 from unittest import TestCase
 
 import pytest
-from pytest import approx
-
 from pymatgen.core.structure import Molecule
 from pymatgen.io.nwchem import NwInput, NwInputError, NwOutput, NwTask
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/nwchem"
 
diff --git a/tests/io/test_openff.py b/tests/io/test_openff.py
index 2152b3e955e..41057daeb0b 100644
--- a/tests/io/test_openff.py
+++ b/tests/io/test_openff.py
@@ -5,7 +5,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.analysis.graphs import MoleculeGraph
 from pymatgen.analysis.local_env import OpenBabelNN
 from pymatgen.core import Molecule
diff --git a/tests/io/test_packmol.py b/tests/io/test_packmol.py
index 15d3c86b547..e82f627e310 100644
--- a/tests/io/test_packmol.py
+++ b/tests/io/test_packmol.py
@@ -6,7 +6,6 @@
 from subprocess import TimeoutExpired
 
 import pytest
-
 from pymatgen.analysis.molecule_matcher import MoleculeMatcher
 from pymatgen.core import Molecule
 from pymatgen.io.packmol import PackmolBoxGen
diff --git a/tests/io/test_phonopy.py b/tests/io/test_phonopy.py
index f12cce1f0a0..c3bc2e18187 100644
--- a/tests/io/test_phonopy.py
+++ b/tests/io/test_phonopy.py
@@ -7,8 +7,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core import Element
 from pymatgen.io.phonopy import (
     CompletePhononDos,
@@ -29,6 +27,7 @@
     get_thermal_displacement_matrices,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 try:
     from phonopy import Phonopy
diff --git a/tests/io/test_pwscf.py b/tests/io/test_pwscf.py
index 6666b3c7938..7137f7f97a8 100644
--- a/tests/io/test_pwscf.py
+++ b/tests/io/test_pwscf.py
@@ -3,10 +3,9 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.io.pwscf import PWInput, PWInputError, PWOutput
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/pwscf"
 
diff --git a/tests/io/test_res.py b/tests/io/test_res.py
index 5617ad86492..2e05ee5769a 100644
--- a/tests/io/test_res.py
+++ b/tests/io/test_res.py
@@ -1,11 +1,10 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.core import Structure
 from pymatgen.io.res import AirssProvider, ResParseError, ResWriter
 from pymatgen.util.testing import TEST_FILES_DIR
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/res"
 
diff --git a/tests/io/test_shengbte.py b/tests/io/test_shengbte.py
index 67779c458a1..60bc58b2a4a 100644
--- a/tests/io/test_shengbte.py
+++ b/tests/io/test_shengbte.py
@@ -4,7 +4,6 @@
 
 import pytest
 from numpy.testing import assert_array_equal
-
 from pymatgen.io.shengbte import Control
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
diff --git a/tests/io/test_template_input.py b/tests/io/test_template_input.py
index 3be8ae45374..313fa8fc540 100644
--- a/tests/io/test_template_input.py
+++ b/tests/io/test_template_input.py
@@ -3,7 +3,6 @@
 import os
 
 import pytest
-
 from pymatgen.io.template import TemplateInputGen
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
diff --git a/tests/io/test_wannier90.py b/tests/io/test_wannier90.py
index ca4704dfe72..32757970eeb 100644
--- a/tests/io/test_wannier90.py
+++ b/tests/io/test_wannier90.py
@@ -5,10 +5,9 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.io.wannier90 import Unk
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/wannier90"
 
diff --git a/tests/io/test_xcrysden.py b/tests/io/test_xcrysden.py
index 3a13a2cf7b5..88db940bcf8 100644
--- a/tests/io/test_xcrysden.py
+++ b/tests/io/test_xcrysden.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.core.structure import Structure
 from pymatgen.io.xcrysden import XSF
 from pymatgen.util.testing import PymatgenTest
diff --git a/tests/io/test_xyz.py b/tests/io/test_xyz.py
index 2314eefdc8e..77e3c582efa 100644
--- a/tests/io/test_xyz.py
+++ b/tests/io/test_xyz.py
@@ -4,12 +4,11 @@
 
 import pandas as pd
 import pytest
-from pytest import approx
-
 from pymatgen.core import Structure
 from pymatgen.core.structure import Molecule
 from pymatgen.io.xyz import XYZ
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR
+from pytest import approx
 
 
 class TestXYZ(TestCase):
diff --git a/tests/io/test_zeopp.py b/tests/io/test_zeopp.py
index 2f38d24086c..3656530cb4e 100644
--- a/tests/io/test_zeopp.py
+++ b/tests/io/test_zeopp.py
@@ -4,8 +4,6 @@
 from unittest import TestCase
 
 import pytest
-from pytest import approx
-
 from pymatgen.analysis.bond_valence import BVAnalyzer
 from pymatgen.core import Molecule, Species, Structure
 from pymatgen.io.zeopp import (
@@ -16,6 +14,7 @@
     get_voronoi_nodes,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR
+from pytest import approx
 
 try:
     import zeo
diff --git a/tests/io/vasp/test_inputs.py b/tests/io/vasp/test_inputs.py
index cfd2769ff5e..aba859bea1f 100644
--- a/tests/io/vasp/test_inputs.py
+++ b/tests/io/vasp/test_inputs.py
@@ -15,8 +15,6 @@
 from monty.io import zopen
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose
-from pytest import MonkeyPatch, approx
-
 from pymatgen.core import SETTINGS
 from pymatgen.core.composition import Composition
 from pymatgen.core.structure import Structure
@@ -36,6 +34,7 @@
     _gen_potcar_summary_stats,
 )
 from pymatgen.util.testing import FAKE_POTCAR_DIR, TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import MonkeyPatch, approx
 
 # make sure _gen_potcar_summary_stats runs and works with all tests in this file
 _summ_stats = _gen_potcar_summary_stats(append=False, vasp_psp_dir=str(FAKE_POTCAR_DIR), summary_stats_filename=None)
diff --git a/tests/io/vasp/test_optics.py b/tests/io/vasp/test_optics.py
index 3a2caf7a94a..3e660a58797 100644
--- a/tests/io/vasp/test_optics.py
+++ b/tests/io/vasp/test_optics.py
@@ -4,7 +4,6 @@
 import pytest
 import scipy.special
 from numpy.testing import assert_allclose
-
 from pymatgen.io.vasp.optics import DielectricFunctionCalculator, delta_func, delta_methfessel_paxton, step_func
 from pymatgen.io.vasp.outputs import Vasprun
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
diff --git a/tests/io/vasp/test_outputs.py b/tests/io/vasp/test_outputs.py
index a5faadac3ca..fb2a9697842 100644
--- a/tests/io/vasp/test_outputs.py
+++ b/tests/io/vasp/test_outputs.py
@@ -13,8 +13,6 @@
 import pytest
 from monty.io import zopen
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core import Element
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
@@ -42,6 +40,7 @@
 )
 from pymatgen.io.wannier90 import Unk
 from pymatgen.util.testing import FAKE_POTCAR_DIR, TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx
 
 try:
     import h5py
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index ceb2d8e5424..9f1a0c40bbb 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -10,8 +10,6 @@
 from monty.json import MontyDecoder
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose
-from pytest import MonkeyPatch, approx, mark
-
 from pymatgen.analysis.structure_matcher import StructureMatcher
 from pymatgen.core import SETTINGS, Lattice, Species, Structure
 from pymatgen.core.composition import Composition
@@ -55,6 +53,7 @@
 )
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.util.testing import FAKE_POTCAR_DIR, TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import MonkeyPatch, approx, mark
 
 TEST_DIR = f"{TEST_FILES_DIR}/io/vasp"
 
diff --git a/tests/io/xtb/test_outputs.py b/tests/io/xtb/test_outputs.py
index c4d3fe69777..dd1afc090af 100644
--- a/tests/io/xtb/test_outputs.py
+++ b/tests/io/xtb/test_outputs.py
@@ -2,12 +2,11 @@
 
 import os
 
-from pytest import approx
-
 from pymatgen.core.structure import Molecule
 from pymatgen.io.qchem.outputs import check_for_structure_changes
 from pymatgen.io.xtb.outputs import CRESTOutput
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 try:
     from openbabel import openbabel
diff --git a/tests/optimization/test_linear_assignment.py b/tests/optimization/test_linear_assignment.py
index 961a5032b6d..163a1ac3132 100644
--- a/tests/optimization/test_linear_assignment.py
+++ b/tests/optimization/test_linear_assignment.py
@@ -4,9 +4,8 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.optimization.linear_assignment import LinearAssignment
+from pytest import approx
 
 
 class TestLinearAssignment(TestCase):
diff --git a/tests/optimization/test_neighbors.py b/tests/optimization/test_neighbors.py
index a6374c1f929..8d66dcd9b91 100644
--- a/tests/optimization/test_neighbors.py
+++ b/tests/optimization/test_neighbors.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import numpy as np
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.optimization.neighbors import find_points_in_spheres
 from pymatgen.util.testing import PymatgenTest
diff --git a/tests/phonon/test_bandstructure.py b/tests/phonon/test_bandstructure.py
index 7f449792544..6f46c3dca38 100644
--- a/tests/phonon/test_bandstructure.py
+++ b/tests/phonon/test_bandstructure.py
@@ -4,11 +4,10 @@
 import json
 
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.electronic_structure.bandstructure import Kpoint
 from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/electronic_structure/bandstructure"
 
diff --git a/tests/phonon/test_dos.py b/tests/phonon/test_dos.py
index 0fecb44d6fd..013cfa7e8b3 100644
--- a/tests/phonon/test_dos.py
+++ b/tests/phonon/test_dos.py
@@ -5,11 +5,10 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.core import Element
 from pymatgen.phonon.dos import CompletePhononDos, PhononDos
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/phonon/dos"
 
diff --git a/tests/phonon/test_gruneisen.py b/tests/phonon/test_gruneisen.py
index 5b84acbc33f..321702140af 100644
--- a/tests/phonon/test_gruneisen.py
+++ b/tests/phonon/test_gruneisen.py
@@ -2,12 +2,11 @@
 
 import matplotlib.pyplot as plt
 import pytest
-from pytest import approx
-
 from pymatgen.io.phonopy import get_gruneisen_ph_bs_symm_line, get_gruneisenparameter
 from pymatgen.phonon.gruneisen import GruneisenParameter
 from pymatgen.phonon.plotter import GruneisenPhononBandStructureSymmLine, GruneisenPhononBSPlotter, GruneisenPlotter
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 try:
     import phonopy
diff --git a/tests/phonon/test_ir_spectra.py b/tests/phonon/test_ir_spectra.py
index 7a7eb40f4ce..11bae39d9f7 100644
--- a/tests/phonon/test_ir_spectra.py
+++ b/tests/phonon/test_ir_spectra.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 from monty.serialization import loadfn
-
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
 
diff --git a/tests/phonon/test_plotter.py b/tests/phonon/test_plotter.py
index 01e657e7eaf..2e0c762804b 100644
--- a/tests/phonon/test_plotter.py
+++ b/tests/phonon/test_plotter.py
@@ -6,7 +6,6 @@
 import matplotlib.pyplot as plt
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.phonon import CompletePhononDos, PhononBandStructureSymmLine
 from pymatgen.phonon.plotter import PhononBSPlotter, PhononDosPlotter, ThermoPlotter
 from pymatgen.util.testing import TEST_FILES_DIR
diff --git a/tests/phonon/test_thermal_displacements.py b/tests/phonon/test_thermal_displacements.py
index 725c197263f..315680e28d8 100644
--- a/tests/phonon/test_thermal_displacements.py
+++ b/tests/phonon/test_thermal_displacements.py
@@ -2,11 +2,10 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-from pytest import approx
-
 from pymatgen.core.structure import Structure
 from pymatgen.phonon.thermal_displacements import ThermalDisplacementMatrices
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/phonon/thermal_displacement_matrices"
 
diff --git a/tests/symmetry/test_analyzer.py b/tests/symmetry/test_analyzer.py
index a1a19edc4ba..cd0d702f307 100644
--- a/tests/symmetry/test_analyzer.py
+++ b/tests/symmetry/test_analyzer.py
@@ -5,8 +5,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-from pytest import approx, raises
-
 from pymatgen.core import Lattice, Molecule, PeriodicSite, Site, Species, Structure
 from pymatgen.io.vasp.outputs import Vasprun
 from pymatgen.symmetry.analyzer import (
@@ -18,6 +16,7 @@
 )
 from pymatgen.symmetry.structure import SymmetrizedStructure
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
+from pytest import approx, raises
 
 TEST_DIR = f"{TEST_FILES_DIR}/symmetry/analyzer"
 
diff --git a/tests/symmetry/test_groups.py b/tests/symmetry/test_groups.py
index 273a6a6d6c3..cee6793d2e7 100644
--- a/tests/symmetry/test_groups.py
+++ b/tests/symmetry/test_groups.py
@@ -2,11 +2,10 @@
 
 import numpy as np
 import pytest
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.operations import SymmOp
 from pymatgen.symmetry.groups import SYMM_DATA, PointGroup, SpaceGroup
+from pytest import approx
 
 __author__ = "Shyue Ping Ong"
 __copyright__ = "Copyright 2012, The Materials Virtual Lab"
diff --git a/tests/symmetry/test_kpath_hin.py b/tests/symmetry/test_kpath_hin.py
index 61d71fd9dd3..63dab783ac2 100644
--- a/tests/symmetry/test_kpath_hin.py
+++ b/tests/symmetry/test_kpath_hin.py
@@ -1,12 +1,11 @@
 from __future__ import annotations
 
 import pytest
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.kpath import KPathSeek
 from pymatgen.util.testing import PymatgenTest
+from pytest import approx
 
 try:
     from seekpath import get_path
diff --git a/tests/symmetry/test_kpath_lm.py b/tests/symmetry/test_kpath_lm.py
index dbc8187e6a9..e72ff7ef9d7 100644
--- a/tests/symmetry/test_kpath_lm.py
+++ b/tests/symmetry/test_kpath_lm.py
@@ -1,14 +1,13 @@
 from __future__ import annotations
 
 import numpy as np
-from pytest import approx
-
 from pymatgen.analysis.magnetism.analyzer import CollinearMagneticStructureAnalyzer
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
 from pymatgen.symmetry.kpath import KPathLatimerMunro
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 
 class TestKPathLatimerMunro(PymatgenTest):
diff --git a/tests/symmetry/test_kpath_sc.py b/tests/symmetry/test_kpath_sc.py
index d88c97f79dd..2dd37d0d77e 100644
--- a/tests/symmetry/test_kpath_sc.py
+++ b/tests/symmetry/test_kpath_sc.py
@@ -1,12 +1,11 @@
 from __future__ import annotations
 
 import numpy as np
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.kpath import KPathSetyawanCurtarolo
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
+from pytest import approx
 
 TEST_DIR = f"{TEST_FILES_DIR}/symmetry/space_group_structs"
 
diff --git a/tests/symmetry/test_kpaths.py b/tests/symmetry/test_kpaths.py
index 2c907e87135..f13ae4b7a9b 100644
--- a/tests/symmetry/test_kpaths.py
+++ b/tests/symmetry/test_kpaths.py
@@ -4,7 +4,6 @@
 
 import pytest
 from monty.serialization import loadfn
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.core.structure import Structure
 from pymatgen.symmetry.bandstructure import HighSymmKpath
diff --git a/tests/symmetry/test_maggroups.py b/tests/symmetry/test_maggroups.py
index 72f184d553f..cc4d529b87c 100644
--- a/tests/symmetry/test_maggroups.py
+++ b/tests/symmetry/test_maggroups.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.symmetry.groups import SpaceGroup
 from pymatgen.symmetry.maggroups import MagneticSpaceGroup
diff --git a/tests/symmetry/test_settings.py b/tests/symmetry/test_settings.py
index 24db5b2b6dc..a6a8ff3e80a 100644
--- a/tests/symmetry/test_settings.py
+++ b/tests/symmetry/test_settings.py
@@ -4,7 +4,6 @@
 
 import numpy as np
 from numpy.testing import assert_allclose
-
 from pymatgen.symmetry.settings import JonesFaithfulTransformation, Lattice, SymmOp
 
 __author__ = "Matthew Horton"
diff --git a/tests/symmetry/test_site_symmetries.py b/tests/symmetry/test_site_symmetries.py
index 21972990e8b..c5696b31f46 100644
--- a/tests/symmetry/test_site_symmetries.py
+++ b/tests/symmetry/test_site_symmetries.py
@@ -4,7 +4,6 @@
 import json
 
 from monty.json import MontyDecoder
-
 from pymatgen.symmetry import site_symmetries as ss
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 
diff --git a/tests/test_cli.py b/tests/test_cli.py
index 225664313dc..1893d0a5738 100644
--- a/tests/test_cli.py
+++ b/tests/test_cli.py
@@ -4,7 +4,6 @@
 from typing import TYPE_CHECKING
 
 import pytest
-
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR
 
 if TYPE_CHECKING:
diff --git a/tests/transformations/test_advanced_transformations.py b/tests/transformations/test_advanced_transformations.py
index 5dcc3fae6d4..ea0feed09b8 100644
--- a/tests/transformations/test_advanced_transformations.py
+++ b/tests/transformations/test_advanced_transformations.py
@@ -7,8 +7,6 @@
 import pytest
 from monty.serialization import loadfn
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.analysis.energy_models import IsingModel, SymmetryModel
 from pymatgen.analysis.gb.grain import GrainBoundaryGenerator
 from pymatgen.core import Lattice, Molecule, Species, Structure
@@ -41,6 +39,7 @@
     SubstitutionTransformation,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, PymatgenTest
+from pytest import approx
 
 try:
     import hiphive
diff --git a/tests/transformations/test_site_transformations.py b/tests/transformations/test_site_transformations.py
index 3b30670fad3..cddc9bfb53f 100644
--- a/tests/transformations/test_site_transformations.py
+++ b/tests/transformations/test_site_transformations.py
@@ -6,7 +6,6 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.transformations.site_transformations import (
     AddSitePropertyTransformation,
diff --git a/tests/transformations/test_standard_transformations.py b/tests/transformations/test_standard_transformations.py
index 331ed94b9c9..029fad0f8e7 100644
--- a/tests/transformations/test_standard_transformations.py
+++ b/tests/transformations/test_standard_transformations.py
@@ -9,8 +9,6 @@
 import numpy as np
 import pytest
 from monty.json import MontyDecoder
-from pytest import approx
-
 from pymatgen.core import Element, PeriodicSite
 from pymatgen.core.lattice import Lattice
 from pymatgen.symmetry.structure import SymmetrizedStructure
@@ -36,6 +34,7 @@
     SupercellTransformation,
 )
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR
+from pytest import approx
 
 enumlib_present = which("enum.x") and which("makestr.x")
 
diff --git a/tests/util/test_coord.py b/tests/util/test_coord.py
index 15cfab9d7dc..433831f3c5d 100644
--- a/tests/util/test_coord.py
+++ b/tests/util/test_coord.py
@@ -6,10 +6,9 @@
 import numpy as np
 import pytest
 from numpy.testing import assert_allclose, assert_array_equal
-from pytest import approx
-
 from pymatgen.core.lattice import Lattice
 from pymatgen.util import coord
+from pytest import approx
 
 
 class TestCoordUtils:
diff --git a/tests/util/test_num.py b/tests/util/test_num.py
index e391ba92412..8891e37ca0f 100644
--- a/tests/util/test_num.py
+++ b/tests/util/test_num.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import pytest
-
 from pymatgen.util.num import round_to_sigfigs
 
 
diff --git a/tests/util/test_plotting.py b/tests/util/test_plotting.py
index ae0b6eca76b..85d91b457e8 100644
--- a/tests/util/test_plotting.py
+++ b/tests/util/test_plotting.py
@@ -1,7 +1,6 @@
 from __future__ import annotations
 
 import matplotlib.pyplot as plt
-
 from pymatgen.util.plotting import periodic_table_heatmap, van_arkel_triangle
 from pymatgen.util.testing import PymatgenTest
 
diff --git a/tests/util/test_provenance.py b/tests/util/test_provenance.py
index 12ebbb2b13b..9019ee50ebd 100644
--- a/tests/util/test_provenance.py
+++ b/tests/util/test_provenance.py
@@ -7,7 +7,6 @@
 
 import numpy as np
 import pytest
-
 from pymatgen.core.structure import Molecule, Structure
 from pymatgen.util.provenance import Author, HistoryNode, StructureNL
 
diff --git a/tests/util/test_string.py b/tests/util/test_string.py
index 5c04a1d51ea..1bb0785cef3 100644
--- a/tests/util/test_string.py
+++ b/tests/util/test_string.py
@@ -2,7 +2,6 @@
 
 import numpy as np
 import pytest
-
 from pymatgen.core import Structure
 from pymatgen.util.string import (
     Stringify,
diff --git a/tests/util/test_typing.py b/tests/util/test_typing.py
index ec04deffbb7..7790c437cd4 100644
--- a/tests/util/test_typing.py
+++ b/tests/util/test_typing.py
@@ -10,7 +10,6 @@
 from typing import TYPE_CHECKING, get_args
 
 import pytest
-
 from pymatgen.core import Composition, DummySpecies, Element, Species
 from pymatgen.entries import Entry
 from pymatgen.util.typing import CompositionLike, EntryLike, PathLike, PbcLike, SpeciesLike
diff --git a/tests/vis/test_plotters.py b/tests/vis/test_plotters.py
index ca0594b4c2d..ab9c95ad547 100644
--- a/tests/vis/test_plotters.py
+++ b/tests/vis/test_plotters.py
@@ -6,7 +6,6 @@
 import matplotlib.pyplot as plt
 import numpy as np
 from monty.json import MontyDecoder
-
 from pymatgen.analysis.xas.spectrum import XAS
 from pymatgen.util.testing import TEST_FILES_DIR, PymatgenTest
 from pymatgen.vis.plotters import SpectrumPlotter

From f5910ef3c5f6b426e09d0d69fa83d76d54620953 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:12:30 -0700
Subject: [PATCH 53/95] Fix tasks.py

---
 tasks.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/tasks.py b/tasks.py
index b23b68589d5..5beb63bcb6c 100644
--- a/tasks.py
+++ b/tasks.py
@@ -37,7 +37,7 @@ def make_doc(ctx: Context) -> None:
         ctx.run("touch apidoc/index.rst", warn=True)
         ctx.run("rm pymatgen.*.rst", warn=True)
         # ctx.run("rm pymatgen.*.md", warn=True)
-        ctx.run("sphinx-apidoc --implicit-namespaces -M -d 7 -o apidoc -f ../pymatgen ../**/tests/*")
+        ctx.run("sphinx-apidoc --implicit-namespaces -M -d 7 -o apidoc -f ../src/pymatgen ../**/tests/*")
 
         # Note: we use HTML building for the API docs to preserve search functionality.
         ctx.run("sphinx-build -b html apidoc html")  # HTML building.
@@ -94,7 +94,7 @@ def set_ver(ctx: Context, version: str):
     with open("pyproject.toml", "w") as file:
         file.write("\n".join(lines) + "\n")
 
-    ctx.run("ruff check --fix custodian")
+    ctx.run("ruff check --fix pymatgen")
     ctx.run("ruff format pyproject.toml")
 
 

From d7170c053f407559457dfe83533ff4e21e8d886f Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:13:25 -0700
Subject: [PATCH 54/95] Fix mypy

---
 .github/workflows/lint.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
index ec9da68e969..2f28e9f952e 100644
--- a/.github/workflows/lint.yml
+++ b/.github/workflows/lint.yml
@@ -31,7 +31,7 @@ jobs:
           ruff format --check .
 
       - name: mypy
-        run: mypy ${{ github.event.repository.name }}
+        run: mypy src
 
       - name: pyright
         run: pyright

From 98ae8e9d4e17f0baf52f4cd1f83512c2740f93e8 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:16:35 -0700
Subject: [PATCH 55/95] Fix TEST_FILES_DIR.

---
 src/pymatgen/util/testing/__init__.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pymatgen/util/testing/__init__.py b/src/pymatgen/util/testing/__init__.py
index edcf727ba2a..211690effa9 100644
--- a/src/pymatgen/util/testing/__init__.py
+++ b/src/pymatgen/util/testing/__init__.py
@@ -25,7 +25,7 @@
 
 MODULE_DIR = Path(__file__).absolute().parent
 STRUCTURES_DIR = MODULE_DIR / ".." / "structures"
-TEST_FILES_DIR = Path(SETTINGS.get("PMG_TEST_FILES_DIR", f"{ROOT}/tests/files"))
+TEST_FILES_DIR = Path(SETTINGS.get("PMG_TEST_FILES_DIR", f"{ROOT}/../tests/files"))
 VASP_IN_DIR = f"{TEST_FILES_DIR}/io/vasp/inputs"
 VASP_OUT_DIR = f"{TEST_FILES_DIR}/io/vasp/outputs"
 # fake POTCARs have original header information, meaning properties like number of electrons,

From 4840d699e423fe4b372c80be220eaead0c75f776 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Wed, 26 Jun 2024 14:20:32 -0700
Subject: [PATCH 56/95] Fix mypy issues.

---
 src/pymatgen/core/interface.py  | 4 ++--
 src/pymatgen/io/vasp/outputs.py | 2 +-
 src/pymatgen/io/vasp/sets.py    | 2 +-
 3 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/pymatgen/core/interface.py b/src/pymatgen/core/interface.py
index 43ce5210d7e..2856130e014 100644
--- a/src/pymatgen/core/interface.py
+++ b/src/pymatgen/core/interface.py
@@ -1442,7 +1442,7 @@ def enum_sigma_hex(
             v = 2 * v1 + u1
             w = w1
         else:
-            u, v, w = r_axis
+            u, v, w = r_axis  # type: ignore[misc]
 
         # Make sure mu, mv are coprime integers
         if c2_a2_ratio is None:
@@ -1555,7 +1555,7 @@ def enum_sigma_rho(
         # Make sure math.(r_axis) == 1
         if reduce(math.gcd, r_axis) != 1:
             r_axis = cast(Tuple3Ints, tuple([round(x / reduce(math.gcd, r_axis)) for x in r_axis]))
-        u, v, w = r_axis
+        u, v, w = r_axis  # type: ignore[misc]
 
         # Make sure mu, mv are coprime integers
         if ratio_alpha is None:
diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
index fbc92c1adb1..fbb7a1d3b80 100644
--- a/src/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -3704,7 +3704,7 @@ def __init__(
             raise TypeError("Unsupported POSCAR type.")
 
         super().__init__(struct, data, data_aug=data_aug)
-        self._distance_matrix = {}
+        self._distance_matrix: dict = {}
 
     @classmethod
     def from_file(cls, filename: str) -> Self:
diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py
index b374bae72c0..2ec647ec3c2 100644
--- a/src/pymatgen/io/vasp/sets.py
+++ b/src/pymatgen/io/vasp/sets.py
@@ -3105,7 +3105,7 @@ def _combine_kpoints(*kpoints_objects: Kpoints | None) -> Kpoints:
     _kpoints: list[Sequence[Kpoint]] = []
     _weights = []
 
-    for kpoints_object in filter(None, kpoints_objects):
+    for kpoints_object in filter(None, kpoints_objects):  # type: ignore[var-annotated]
         if kpoints_object.style != Kpoints.supported_modes.Reciprocal:
             raise ValueError("Can only combine kpoints with style=Kpoints.supported_modes.Reciprocal")
         if kpoints_object.labels is None:

From 2790a122748cfa2a122ea8d70964407883454354 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 08:32:08 -0700
Subject: [PATCH 57/95] Add expandvars and expanduser to settings. Fixes #3891.

---
 src/pymatgen/core/__init__.py | 7 +++++++
 tests/core/test_settings.py   | 5 +++++
 2 files changed, 12 insertions(+)

diff --git a/src/pymatgen/core/__init__.py b/src/pymatgen/core/__init__.py
index 6c21a72bbb3..c1f047de11c 100644
--- a/src/pymatgen/core/__init__.py
+++ b/src/pymatgen/core/__init__.py
@@ -58,6 +58,13 @@ def _load_pmg_settings() -> dict[str, Any]:
         elif key in ("VASP_PSP_DIR", "MAPI_KEY", "DEFAULT_FUNCTIONAL"):
             settings[f"PMG_{key}"] = val
 
+    for key, val in settings.items():
+        if key.endswith("_DIR"):
+            # Enables the use of $HOME and ~ in paths.
+            val = os.path.expanduser(val)
+            val = os.path.expandvars(val)
+            settings[key] = val
+
     return settings
 
 
diff --git a/tests/core/test_settings.py b/tests/core/test_settings.py
index eb0ba992bbf..39107becc90 100644
--- a/tests/core/test_settings.py
+++ b/tests/core/test_settings.py
@@ -40,6 +40,11 @@ def test_load_settings(tmp_path: Path, monkeypatch: MonkeyPatch) -> None:
         ctx.setenv("PMG_MAPI_KEY", "BAZ")
         assert _load_pmg_settings() == {"PMG_MAPI_KEY": "BAZ"}
 
+    with monkeypatch.context() as ctx:
+        ctx.setenv("HOME", "/home/fakeuser")
+        ctx.setenv("PMG_VASP_PSP_DIR", "$HOME/psp")
+        assert _load_pmg_settings()["PMG_VASP_PSP_DIR"] == "/home/fakeuser/psp"
+
     # should return empty dict if file is invalid
     settings_file.write_text("---")
     assert _load_pmg_settings() == {}

From e513aef201c976a300889bf1ec0a6892535a9cba Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 10:15:23 -0700
Subject: [PATCH 58/95] Fix doc of tasks.py.

---
 pyproject.toml |  1 -
 tasks.py       | 46 ++++++++++++++--------------------------------
 2 files changed, 14 insertions(+), 33 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 64cdf3977fa..4801a5537f6 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -247,7 +247,6 @@ docstring-code-format = true
 [tool.ruff.lint.per-file-ignores]
 "__init__.py" = ["F401"]
 "tests/**" = ["ANN201", "D", "PLR0124"]
-"tasks.py" = ["D"]
 "src/pymatgen/analysis/*" = ["D"]
 "src/pymatgen/io/*" = ["D"]
 "dev_scripts/*" = ["D"]
diff --git a/tasks.py b/tasks.py
index 5beb63bcb6c..618034bee74 100644
--- a/tasks.py
+++ b/tasks.py
@@ -1,9 +1,10 @@
 """
 Pyinvoke tasks.py file for automating releases and admin stuff.
 
-To cut a new pymatgen release, use `invoke update-changelog` followed by `invoke release`.
+To cut a new pymatgen release:
 
-Author: Shyue Ping Ong
+    invoke update-changelog
+    invoke release
 """
 
 from __future__ import annotations
@@ -88,6 +89,13 @@ def publish(ctx: Context) -> None:
 
 @task
 def set_ver(ctx: Context, version: str):
+    """
+    Set version in pyproject.toml file.
+
+    Args:
+        ctx (Context): The context.
+        version (str): An input version.
+    """
     with open("pyproject.toml") as file:
         lines = [re.sub(r"^version = \"([^,]+)\"", f'version = "{version}"', line.rstrip()) for line in file]
 
@@ -104,6 +112,7 @@ def release_github(ctx: Context, version: str) -> None:
     Release to Github using Github API.
 
     Args:
+        ctx (Context): The context.
         version (str): The version.
     """
     with open("docs/CHANGES.md", encoding="utf-8") as file:
@@ -129,36 +138,6 @@ def release_github(ctx: Context, version: str) -> None:
     print(response.text)
 
 
-def post_discourse(version: str) -> None:
-    """
-    Post release announcement to http://discuss.matsci.org/c/pymatgen.
-
-    Args:
-        version (str): The version.
-    """
-    with open("CHANGES.rst", encoding="utf-8") as file:
-        contents = file.read()
-    tokens = re.split(r"\-+", contents)
-    desc = tokens[1].strip()
-    tokens = desc.split("\n")
-    desc = "\n".join(tokens[:-1]).strip()
-    raw = f"v{version}\n\n{desc}"
-    payload = {
-        "topic_id": 36,
-        "raw": raw,
-    }
-    response = requests.post(
-        "https://discuss.matsci.org/c/pymatgen/posts.json",
-        data=payload,
-        params={
-            "api_username": os.environ["DISCOURSE_API_USERNAME"],
-            "api_key": os.environ["DISCOURSE_API_KEY"],
-        },
-        timeout=600,
-    )
-    print(response.text)
-
-
 @task
 def update_changelog(ctx: Context, version: str | None = None, dry_run: bool = False) -> None:
     """Create a preliminary change log using the git logs.
@@ -238,6 +217,9 @@ def release(ctx: Context, version: str | None = None, nodoc: bool = False) -> No
 def open_doc(ctx: Context) -> None:
     """
     Open local documentation in web browser.
+
+    Args:
+        ctx (invoke.Context): The context object.
     """
     pth = os.path.abspath("docs/_build/html/index.html")
     webbrowser.open(f"file://{pth}")

From ea8c3c5cbd254d88c0ecf3abc6fcbf127d55ec6e Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 10:22:37 -0700
Subject: [PATCH 59/95] New ruff fixes.

---
 src/pymatgen/analysis/graphs.py              | 4 ++--
 src/pymatgen/core/structure.py               | 6 +++---
 src/pymatgen/io/abinit/netcdf.py             | 2 --
 src/pymatgen/io/abinit/pseudos.py            | 2 +-
 src/pymatgen/io/adf.py                       | 4 ++--
 src/pymatgen/io/cp2k/inputs.py               | 2 +-
 src/pymatgen/io/lmto.py                      | 2 +-
 src/pymatgen/io/vasp/outputs.py              | 6 +++---
 src/pymatgen/io/xtb/inputs.py                | 2 +-
 src/pymatgen/io/xtb/outputs.py               | 4 ++--
 src/pymatgen/phonon/thermal_displacements.py | 1 -
 src/pymatgen/symmetry/kpath.py               | 8 ++++----
 tests/io/abinit/test_inputs.py               | 4 ++--
 13 files changed, 22 insertions(+), 25 deletions(-)

diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
index 47b9a810c54..9f5e57f952a 100644
--- a/src/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -2419,8 +2419,8 @@ def find_rings(self, including=None) -> list[list[tuple[int, int]]]:
 
         for cycle in cycles_nodes:
             edges = []
-            for idx, itm in enumerate(cycle, start=-1):
-                edges.append((cycle[idx], itm))
+            for _idx, itm in enumerate(cycle, start=-1):
+                edges.append((itm, itm))
             cycles_edges.append(edges)
 
         return cycles_edges
diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py
index 988526cccfd..435ed1fcbab 100644
--- a/src/pymatgen/core/structure.py
+++ b/src/pymatgen/core/structure.py
@@ -3465,20 +3465,20 @@ def find_nn_pos_before_site(site_idx: int):
             elif idx == 1:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx}")
                 output_var.append(f"B{idx}={bond_length:.6f}")
             elif idx == 2:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}"))
             else:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
                 dih = self.get_dihedral(idx, nn[0], nn[1], nn[2])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}", f"D{idx}={dih:.6f}"))
         return "\n".join(output) + "\n\n" + "\n".join(output_var)
 
diff --git a/src/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py
index d78987b6d1a..8c7538e46c8 100644
--- a/src/pymatgen/io/abinit/netcdf.py
+++ b/src/pymatgen/io/abinit/netcdf.py
@@ -1,5 +1,3 @@
-#
-
 """Wrapper for netCDF readers."""
 
 from __future__ import annotations
diff --git a/src/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py
index db29d0427f2..b0927fe0484 100644
--- a/src/pymatgen/io/abinit/pseudos.py
+++ b/src/pymatgen/io/abinit/pseudos.py
@@ -1095,7 +1095,7 @@ def read_ppdesc(self, filename):
 
                 if pspcod == 7:
                     # PAW -> need to know the format pspfmt
-                    tokens = lines[lineno].split()
+                    tokens = line.split()
                     pspfmt, _creatorID = tokens[:2]
 
                     ppdesc = ppdesc._replace(format=pspfmt)
diff --git a/src/pymatgen/io/adf.py b/src/pymatgen/io/adf.py
index 26d4173db58..59a3d8bfabc 100644
--- a/src/pymatgen/io/adf.py
+++ b/src/pymatgen/io/adf.py
@@ -192,8 +192,8 @@ def remove_subkey(self, subkey):
         """
         if len(self.subkeys) > 0:
             key = subkey if isinstance(subkey, str) else subkey.key
-            for idx, subkey in enumerate(self.subkeys):
-                if subkey.key == key:
+            for idx, sk in enumerate(self.subkeys):
+                if sk.key == key:
                     self.subkeys.pop(idx)
                     break
 
diff --git a/src/pymatgen/io/cp2k/inputs.py b/src/pymatgen/io/cp2k/inputs.py
index 51f90a67a43..4d4e1251174 100644
--- a/src/pymatgen/io/cp2k/inputs.py
+++ b/src/pymatgen/io/cp2k/inputs.py
@@ -2531,7 +2531,7 @@ def from_str(cls, string: str) -> Self:
         if "GTH" in string:
             data["potential_type"] = "GTH"
         for idx, char in enumerate(string, start=1):
-            if char == "Q" and string[idx].isnumeric():
+            if char == "Q" and char.isnumeric():
                 data["electrons"] = int("".join(_ for _ in string[idx:] if _.isnumeric()))
 
         for x in ("LDA", "PADA", "MGGA", "GGA", "HF", "PBE0", "PBE", "BP", "BLYP", "B3LYP", "SCAN"):
diff --git a/src/pymatgen/io/lmto.py b/src/pymatgen/io/lmto.py
index 0cd651ff578..70d9e323587 100644
--- a/src/pymatgen/io/lmto.py
+++ b/src/pymatgen/io/lmto.py
@@ -197,7 +197,7 @@ def from_str(cls, data: str, sigfigs: int = 8) -> Self:
                         pass
                 elif token in ["PLAT", "POS"]:
                     try:
-                        arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()])
+                        arr = np.array([round(float(i), sigfigs) for i in field.split()])
                     except ValueError:
                         arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()[:-1]])
                     if token == "PLAT":
diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
index fbb7a1d3b80..9df9d6dadc9 100644
--- a/src/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -137,10 +137,10 @@ def _parse_vasp_array(elem) -> list[list[float]]:
 def _parse_from_incar(filename: PathLike, key: str) -> Any:
     """Helper function to parse a parameter from the INCAR."""
     dirname = os.path.dirname(filename)
-    for filename in os.listdir(dirname):
-        if re.search("INCAR", filename):
+    for fn in os.listdir(dirname):
+        if re.search("INCAR", fn):
             warnings.warn(f"INCAR found. Using {key} from INCAR.")
-            incar = Incar.from_file(os.path.join(dirname, filename))
+            incar = Incar.from_file(os.path.join(dirname, fn))
             return incar.get(key, None)
     return None
 
diff --git a/src/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
index 2f0b16c849f..e752c072bcd 100644
--- a/src/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -84,7 +84,7 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
             if val + 1 not in atoms_for_mtd:
                 interval_list.append(val)
                 if idx != len(atoms_for_mtd):
-                    interval_list.append(atoms_for_mtd[idx])
+                    interval_list.append(val)
         allowed_mtd_string = ",".join(
             [f"{interval_list[i]}-{interval_list[i + 1]}" for i in range(len(interval_list)) if i % 2 == 0]
         )
diff --git a/src/pymatgen/io/xtb/outputs.py b/src/pymatgen/io/xtb/outputs.py
index cde14173ca1..3b9deb11a9d 100644
--- a/src/pymatgen/io/xtb/outputs.py
+++ b/src/pymatgen/io/xtb/outputs.py
@@ -74,8 +74,8 @@ def _parse_crest_output(self):
             value = None
             if entry and "-" in entry:
                 option = entry[1:]
-                if i < len(split_cmd) and "-" not in split_cmd[i]:
-                    value = split_cmd[i]
+                if i < len(split_cmd) and "-" not in entry:
+                    value = entry
                 self.cmd_options[option] = value
         # Get input charge for decorating parsed molecules
         chg = 0
diff --git a/src/pymatgen/phonon/thermal_displacements.py b/src/pymatgen/phonon/thermal_displacements.py
index 14cf77c5bdb..818b5f6f911 100644
--- a/src/pymatgen/phonon/thermal_displacements.py
+++ b/src/pymatgen/phonon/thermal_displacements.py
@@ -332,7 +332,6 @@ def visualize_directionality_quality_criterion(
             raise ValueError("Illegal which_structure value.")
 
         with open(filename, mode="w", encoding="utf-8") as file:
-            #
             file.write("#VESTA_FORMAT_VERSION 3.5.4\n \n \n")
             file.write("CRYSTAL\n\n")
             file.write("TITLE\n")
diff --git a/src/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
index c1fc2e195a0..2fc4c63a976 100644
--- a/src/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -1482,13 +1482,13 @@ def _get_key_lines(key_points, bz_as_key_point_inds):
             face_center_ind = facet_as_key_point_inds[-1]
             for j, ind in enumerate(facet_as_key_point_inds_bndy, start=-1):
                 if (
-                    min(ind, facet_as_key_point_inds_bndy[j]),
-                    max(ind, facet_as_key_point_inds_bndy[j]),
+                    min(ind, ind),
+                    max(ind, ind),
                 ) not in key_lines:
                     key_lines.append(
                         (
-                            min(ind, facet_as_key_point_inds_bndy[j]),
-                            max(ind, facet_as_key_point_inds_bndy[j]),
+                            min(ind, ind),
+                            max(ind, ind),
                         )
                     )
                 k = j + 2 if j != len(facet_as_key_point_inds_bndy) - 2 else 0
diff --git a/tests/io/abinit/test_inputs.py b/tests/io/abinit/test_inputs.py
index 27f4e10be09..6d5625148cf 100644
--- a/tests/io/abinit/test_inputs.py
+++ b/tests/io/abinit/test_inputs.py
@@ -184,8 +184,8 @@ def test_api(self):
         assert len(multi) == 1
         assert multi.ndtset == 1
         assert multi.isnc
-        for i, inp in enumerate(multi):
-            assert list(inp) == list(multi[i])
+        for _i, inp in enumerate(multi):
+            assert list(inp) == list(inp)
 
         multi.addnew_from(0)
         assert multi.ndtset == 2

From 3a473ec397f2a80436ad3118fa963ee3b83bd97d Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 10:27:57 -0700
Subject: [PATCH 60/95] Fix ruff version and check.

---
 .pre-commit-config.yaml      | 2 +-
 src/pymatgen/io/vasp/sets.py | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index f6b3337836f..34a9dba513a 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -8,7 +8,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.4.8
+    rev: v0.5.0
     hooks:
       - id: ruff
         args: [ --fix, --unsafe-fixes ]
diff --git a/src/pymatgen/io/vasp/sets.py b/src/pymatgen/io/vasp/sets.py
index 2ec647ec3c2..5bc09f6d46b 100644
--- a/src/pymatgen/io/vasp/sets.py
+++ b/src/pymatgen/io/vasp/sets.py
@@ -369,7 +369,7 @@ def as_dict(self, verbosity: int = 2) -> dict:
         return dct
 
     @property  # type: ignore[no-redef]
-    def structure(self) -> Structure | None:
+    def structure(self) -> Structure | None:  # noqa: F811
         """Structure."""
         return self._structure
 

From a745041d69cc998f23bf20ec7508ce91d5e96dc2 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 11:40:50 -0700
Subject: [PATCH 61/95] Revert "New ruff fixes."

This reverts commit ea8c3c5cbd254d88c0ecf3abc6fcbf127d55ec6e.
---
 src/pymatgen/analysis/graphs.py              | 4 ++--
 src/pymatgen/core/structure.py               | 6 +++---
 src/pymatgen/io/abinit/netcdf.py             | 2 ++
 src/pymatgen/io/abinit/pseudos.py            | 2 +-
 src/pymatgen/io/adf.py                       | 4 ++--
 src/pymatgen/io/cp2k/inputs.py               | 2 +-
 src/pymatgen/io/lmto.py                      | 2 +-
 src/pymatgen/io/vasp/outputs.py              | 6 +++---
 src/pymatgen/io/xtb/inputs.py                | 2 +-
 src/pymatgen/io/xtb/outputs.py               | 4 ++--
 src/pymatgen/phonon/thermal_displacements.py | 1 +
 src/pymatgen/symmetry/kpath.py               | 8 ++++----
 tests/io/abinit/test_inputs.py               | 4 ++--
 13 files changed, 25 insertions(+), 22 deletions(-)

diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
index 9f5e57f952a..47b9a810c54 100644
--- a/src/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -2419,8 +2419,8 @@ def find_rings(self, including=None) -> list[list[tuple[int, int]]]:
 
         for cycle in cycles_nodes:
             edges = []
-            for _idx, itm in enumerate(cycle, start=-1):
-                edges.append((itm, itm))
+            for idx, itm in enumerate(cycle, start=-1):
+                edges.append((cycle[idx], itm))
             cycles_edges.append(edges)
 
         return cycles_edges
diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py
index 435ed1fcbab..988526cccfd 100644
--- a/src/pymatgen/core/structure.py
+++ b/src/pymatgen/core/structure.py
@@ -3465,20 +3465,20 @@ def find_nn_pos_before_site(site_idx: int):
             elif idx == 1:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
-                output.append(f"{site.specie} {nn[0] + 1} B{idx}")
+                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx}")
                 output_var.append(f"B{idx}={bond_length:.6f}")
             elif idx == 2:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
-                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
+                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}"))
             else:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
                 dih = self.get_dihedral(idx, nn[0], nn[1], nn[2])
-                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
+                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}", f"D{idx}={dih:.6f}"))
         return "\n".join(output) + "\n\n" + "\n".join(output_var)
 
diff --git a/src/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py
index 8c7538e46c8..d78987b6d1a 100644
--- a/src/pymatgen/io/abinit/netcdf.py
+++ b/src/pymatgen/io/abinit/netcdf.py
@@ -1,3 +1,5 @@
+#
+
 """Wrapper for netCDF readers."""
 
 from __future__ import annotations
diff --git a/src/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py
index b0927fe0484..db29d0427f2 100644
--- a/src/pymatgen/io/abinit/pseudos.py
+++ b/src/pymatgen/io/abinit/pseudos.py
@@ -1095,7 +1095,7 @@ def read_ppdesc(self, filename):
 
                 if pspcod == 7:
                     # PAW -> need to know the format pspfmt
-                    tokens = line.split()
+                    tokens = lines[lineno].split()
                     pspfmt, _creatorID = tokens[:2]
 
                     ppdesc = ppdesc._replace(format=pspfmt)
diff --git a/src/pymatgen/io/adf.py b/src/pymatgen/io/adf.py
index 59a3d8bfabc..26d4173db58 100644
--- a/src/pymatgen/io/adf.py
+++ b/src/pymatgen/io/adf.py
@@ -192,8 +192,8 @@ def remove_subkey(self, subkey):
         """
         if len(self.subkeys) > 0:
             key = subkey if isinstance(subkey, str) else subkey.key
-            for idx, sk in enumerate(self.subkeys):
-                if sk.key == key:
+            for idx, subkey in enumerate(self.subkeys):
+                if subkey.key == key:
                     self.subkeys.pop(idx)
                     break
 
diff --git a/src/pymatgen/io/cp2k/inputs.py b/src/pymatgen/io/cp2k/inputs.py
index 4d4e1251174..51f90a67a43 100644
--- a/src/pymatgen/io/cp2k/inputs.py
+++ b/src/pymatgen/io/cp2k/inputs.py
@@ -2531,7 +2531,7 @@ def from_str(cls, string: str) -> Self:
         if "GTH" in string:
             data["potential_type"] = "GTH"
         for idx, char in enumerate(string, start=1):
-            if char == "Q" and char.isnumeric():
+            if char == "Q" and string[idx].isnumeric():
                 data["electrons"] = int("".join(_ for _ in string[idx:] if _.isnumeric()))
 
         for x in ("LDA", "PADA", "MGGA", "GGA", "HF", "PBE0", "PBE", "BP", "BLYP", "B3LYP", "SCAN"):
diff --git a/src/pymatgen/io/lmto.py b/src/pymatgen/io/lmto.py
index 70d9e323587..0cd651ff578 100644
--- a/src/pymatgen/io/lmto.py
+++ b/src/pymatgen/io/lmto.py
@@ -197,7 +197,7 @@ def from_str(cls, data: str, sigfigs: int = 8) -> Self:
                         pass
                 elif token in ["PLAT", "POS"]:
                     try:
-                        arr = np.array([round(float(i), sigfigs) for i in field.split()])
+                        arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()])
                     except ValueError:
                         arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()[:-1]])
                     if token == "PLAT":
diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
index 9df9d6dadc9..fbb7a1d3b80 100644
--- a/src/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -137,10 +137,10 @@ def _parse_vasp_array(elem) -> list[list[float]]:
 def _parse_from_incar(filename: PathLike, key: str) -> Any:
     """Helper function to parse a parameter from the INCAR."""
     dirname = os.path.dirname(filename)
-    for fn in os.listdir(dirname):
-        if re.search("INCAR", fn):
+    for filename in os.listdir(dirname):
+        if re.search("INCAR", filename):
             warnings.warn(f"INCAR found. Using {key} from INCAR.")
-            incar = Incar.from_file(os.path.join(dirname, fn))
+            incar = Incar.from_file(os.path.join(dirname, filename))
             return incar.get(key, None)
     return None
 
diff --git a/src/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
index e752c072bcd..2f0b16c849f 100644
--- a/src/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -84,7 +84,7 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
             if val + 1 not in atoms_for_mtd:
                 interval_list.append(val)
                 if idx != len(atoms_for_mtd):
-                    interval_list.append(val)
+                    interval_list.append(atoms_for_mtd[idx])
         allowed_mtd_string = ",".join(
             [f"{interval_list[i]}-{interval_list[i + 1]}" for i in range(len(interval_list)) if i % 2 == 0]
         )
diff --git a/src/pymatgen/io/xtb/outputs.py b/src/pymatgen/io/xtb/outputs.py
index 3b9deb11a9d..cde14173ca1 100644
--- a/src/pymatgen/io/xtb/outputs.py
+++ b/src/pymatgen/io/xtb/outputs.py
@@ -74,8 +74,8 @@ def _parse_crest_output(self):
             value = None
             if entry and "-" in entry:
                 option = entry[1:]
-                if i < len(split_cmd) and "-" not in entry:
-                    value = entry
+                if i < len(split_cmd) and "-" not in split_cmd[i]:
+                    value = split_cmd[i]
                 self.cmd_options[option] = value
         # Get input charge for decorating parsed molecules
         chg = 0
diff --git a/src/pymatgen/phonon/thermal_displacements.py b/src/pymatgen/phonon/thermal_displacements.py
index 818b5f6f911..14cf77c5bdb 100644
--- a/src/pymatgen/phonon/thermal_displacements.py
+++ b/src/pymatgen/phonon/thermal_displacements.py
@@ -332,6 +332,7 @@ def visualize_directionality_quality_criterion(
             raise ValueError("Illegal which_structure value.")
 
         with open(filename, mode="w", encoding="utf-8") as file:
+            #
             file.write("#VESTA_FORMAT_VERSION 3.5.4\n \n \n")
             file.write("CRYSTAL\n\n")
             file.write("TITLE\n")
diff --git a/src/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
index 2fc4c63a976..c1fc2e195a0 100644
--- a/src/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -1482,13 +1482,13 @@ def _get_key_lines(key_points, bz_as_key_point_inds):
             face_center_ind = facet_as_key_point_inds[-1]
             for j, ind in enumerate(facet_as_key_point_inds_bndy, start=-1):
                 if (
-                    min(ind, ind),
-                    max(ind, ind),
+                    min(ind, facet_as_key_point_inds_bndy[j]),
+                    max(ind, facet_as_key_point_inds_bndy[j]),
                 ) not in key_lines:
                     key_lines.append(
                         (
-                            min(ind, ind),
-                            max(ind, ind),
+                            min(ind, facet_as_key_point_inds_bndy[j]),
+                            max(ind, facet_as_key_point_inds_bndy[j]),
                         )
                     )
                 k = j + 2 if j != len(facet_as_key_point_inds_bndy) - 2 else 0
diff --git a/tests/io/abinit/test_inputs.py b/tests/io/abinit/test_inputs.py
index 6d5625148cf..27f4e10be09 100644
--- a/tests/io/abinit/test_inputs.py
+++ b/tests/io/abinit/test_inputs.py
@@ -184,8 +184,8 @@ def test_api(self):
         assert len(multi) == 1
         assert multi.ndtset == 1
         assert multi.isnc
-        for _i, inp in enumerate(multi):
-            assert list(inp) == list(inp)
+        for i, inp in enumerate(multi):
+            assert list(inp) == list(multi[i])
 
         multi.addnew_from(0)
         assert multi.ndtset == 2

From 565a8b44d2e4f93fd0c95cf5f9cc094f5a59c136 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 11:51:26 -0700
Subject: [PATCH 62/95] Redo ruff fixes.

---
 src/pymatgen/analysis/graphs.py              | 4 ++--
 src/pymatgen/core/structure.py               | 6 +++---
 src/pymatgen/io/abinit/netcdf.py             | 2 --
 src/pymatgen/io/abinit/pseudos.py            | 2 +-
 src/pymatgen/io/adf.py                       | 4 ++--
 src/pymatgen/io/cp2k/inputs.py               | 2 +-
 src/pymatgen/io/lmto.py                      | 2 +-
 src/pymatgen/io/vasp/outputs.py              | 6 +++---
 src/pymatgen/io/xtb/inputs.py                | 2 +-
 src/pymatgen/io/xtb/outputs.py               | 4 ++--
 src/pymatgen/phonon/thermal_displacements.py | 1 -
 src/pymatgen/symmetry/kpath.py               | 8 ++++----
 tests/io/abinit/test_inputs.py               | 4 ++--
 13 files changed, 22 insertions(+), 25 deletions(-)

diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
index 47b9a810c54..504f80dd1bf 100644
--- a/src/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -2419,8 +2419,8 @@ def find_rings(self, including=None) -> list[list[tuple[int, int]]]:
 
         for cycle in cycles_nodes:
             edges = []
-            for idx, itm in enumerate(cycle, start=-1):
-                edges.append((cycle[idx], itm))
+            for _, itm in enumerate(cycle, start=-1):
+                edges.append((itm, itm))
             cycles_edges.append(edges)
 
         return cycles_edges
diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py
index 988526cccfd..435ed1fcbab 100644
--- a/src/pymatgen/core/structure.py
+++ b/src/pymatgen/core/structure.py
@@ -3465,20 +3465,20 @@ def find_nn_pos_before_site(site_idx: int):
             elif idx == 1:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx}")
                 output_var.append(f"B{idx}={bond_length:.6f}")
             elif idx == 2:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}"))
             else:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
                 dih = self.get_dihedral(idx, nn[0], nn[1], nn[2])
-                output.append(f"{self[idx].specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
+                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}", f"D{idx}={dih:.6f}"))
         return "\n".join(output) + "\n\n" + "\n".join(output_var)
 
diff --git a/src/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py
index d78987b6d1a..8c7538e46c8 100644
--- a/src/pymatgen/io/abinit/netcdf.py
+++ b/src/pymatgen/io/abinit/netcdf.py
@@ -1,5 +1,3 @@
-#
-
 """Wrapper for netCDF readers."""
 
 from __future__ import annotations
diff --git a/src/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py
index db29d0427f2..b0927fe0484 100644
--- a/src/pymatgen/io/abinit/pseudos.py
+++ b/src/pymatgen/io/abinit/pseudos.py
@@ -1095,7 +1095,7 @@ def read_ppdesc(self, filename):
 
                 if pspcod == 7:
                     # PAW -> need to know the format pspfmt
-                    tokens = lines[lineno].split()
+                    tokens = line.split()
                     pspfmt, _creatorID = tokens[:2]
 
                     ppdesc = ppdesc._replace(format=pspfmt)
diff --git a/src/pymatgen/io/adf.py b/src/pymatgen/io/adf.py
index 26d4173db58..59a3d8bfabc 100644
--- a/src/pymatgen/io/adf.py
+++ b/src/pymatgen/io/adf.py
@@ -192,8 +192,8 @@ def remove_subkey(self, subkey):
         """
         if len(self.subkeys) > 0:
             key = subkey if isinstance(subkey, str) else subkey.key
-            for idx, subkey in enumerate(self.subkeys):
-                if subkey.key == key:
+            for idx, sk in enumerate(self.subkeys):
+                if sk.key == key:
                     self.subkeys.pop(idx)
                     break
 
diff --git a/src/pymatgen/io/cp2k/inputs.py b/src/pymatgen/io/cp2k/inputs.py
index 51f90a67a43..4d4e1251174 100644
--- a/src/pymatgen/io/cp2k/inputs.py
+++ b/src/pymatgen/io/cp2k/inputs.py
@@ -2531,7 +2531,7 @@ def from_str(cls, string: str) -> Self:
         if "GTH" in string:
             data["potential_type"] = "GTH"
         for idx, char in enumerate(string, start=1):
-            if char == "Q" and string[idx].isnumeric():
+            if char == "Q" and char.isnumeric():
                 data["electrons"] = int("".join(_ for _ in string[idx:] if _.isnumeric()))
 
         for x in ("LDA", "PADA", "MGGA", "GGA", "HF", "PBE0", "PBE", "BP", "BLYP", "B3LYP", "SCAN"):
diff --git a/src/pymatgen/io/lmto.py b/src/pymatgen/io/lmto.py
index 0cd651ff578..70d9e323587 100644
--- a/src/pymatgen/io/lmto.py
+++ b/src/pymatgen/io/lmto.py
@@ -197,7 +197,7 @@ def from_str(cls, data: str, sigfigs: int = 8) -> Self:
                         pass
                 elif token in ["PLAT", "POS"]:
                     try:
-                        arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()])
+                        arr = np.array([round(float(i), sigfigs) for i in field.split()])
                     except ValueError:
                         arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()[:-1]])
                     if token == "PLAT":
diff --git a/src/pymatgen/io/vasp/outputs.py b/src/pymatgen/io/vasp/outputs.py
index fbb7a1d3b80..9df9d6dadc9 100644
--- a/src/pymatgen/io/vasp/outputs.py
+++ b/src/pymatgen/io/vasp/outputs.py
@@ -137,10 +137,10 @@ def _parse_vasp_array(elem) -> list[list[float]]:
 def _parse_from_incar(filename: PathLike, key: str) -> Any:
     """Helper function to parse a parameter from the INCAR."""
     dirname = os.path.dirname(filename)
-    for filename in os.listdir(dirname):
-        if re.search("INCAR", filename):
+    for fn in os.listdir(dirname):
+        if re.search("INCAR", fn):
             warnings.warn(f"INCAR found. Using {key} from INCAR.")
-            incar = Incar.from_file(os.path.join(dirname, filename))
+            incar = Incar.from_file(os.path.join(dirname, fn))
             return incar.get(key, None)
     return None
 
diff --git a/src/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
index 2f0b16c849f..e752c072bcd 100644
--- a/src/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -84,7 +84,7 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
             if val + 1 not in atoms_for_mtd:
                 interval_list.append(val)
                 if idx != len(atoms_for_mtd):
-                    interval_list.append(atoms_for_mtd[idx])
+                    interval_list.append(val)
         allowed_mtd_string = ",".join(
             [f"{interval_list[i]}-{interval_list[i + 1]}" for i in range(len(interval_list)) if i % 2 == 0]
         )
diff --git a/src/pymatgen/io/xtb/outputs.py b/src/pymatgen/io/xtb/outputs.py
index cde14173ca1..3b9deb11a9d 100644
--- a/src/pymatgen/io/xtb/outputs.py
+++ b/src/pymatgen/io/xtb/outputs.py
@@ -74,8 +74,8 @@ def _parse_crest_output(self):
             value = None
             if entry and "-" in entry:
                 option = entry[1:]
-                if i < len(split_cmd) and "-" not in split_cmd[i]:
-                    value = split_cmd[i]
+                if i < len(split_cmd) and "-" not in entry:
+                    value = entry
                 self.cmd_options[option] = value
         # Get input charge for decorating parsed molecules
         chg = 0
diff --git a/src/pymatgen/phonon/thermal_displacements.py b/src/pymatgen/phonon/thermal_displacements.py
index 14cf77c5bdb..818b5f6f911 100644
--- a/src/pymatgen/phonon/thermal_displacements.py
+++ b/src/pymatgen/phonon/thermal_displacements.py
@@ -332,7 +332,6 @@ def visualize_directionality_quality_criterion(
             raise ValueError("Illegal which_structure value.")
 
         with open(filename, mode="w", encoding="utf-8") as file:
-            #
             file.write("#VESTA_FORMAT_VERSION 3.5.4\n \n \n")
             file.write("CRYSTAL\n\n")
             file.write("TITLE\n")
diff --git a/src/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
index c1fc2e195a0..2fc4c63a976 100644
--- a/src/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -1482,13 +1482,13 @@ def _get_key_lines(key_points, bz_as_key_point_inds):
             face_center_ind = facet_as_key_point_inds[-1]
             for j, ind in enumerate(facet_as_key_point_inds_bndy, start=-1):
                 if (
-                    min(ind, facet_as_key_point_inds_bndy[j]),
-                    max(ind, facet_as_key_point_inds_bndy[j]),
+                    min(ind, ind),
+                    max(ind, ind),
                 ) not in key_lines:
                     key_lines.append(
                         (
-                            min(ind, facet_as_key_point_inds_bndy[j]),
-                            max(ind, facet_as_key_point_inds_bndy[j]),
+                            min(ind, ind),
+                            max(ind, ind),
                         )
                     )
                 k = j + 2 if j != len(facet_as_key_point_inds_bndy) - 2 else 0
diff --git a/tests/io/abinit/test_inputs.py b/tests/io/abinit/test_inputs.py
index 27f4e10be09..287bfa68401 100644
--- a/tests/io/abinit/test_inputs.py
+++ b/tests/io/abinit/test_inputs.py
@@ -184,8 +184,8 @@ def test_api(self):
         assert len(multi) == 1
         assert multi.ndtset == 1
         assert multi.isnc
-        for i, inp in enumerate(multi):
-            assert list(inp) == list(multi[i])
+        for inp in multi:
+            assert list(inp) == list(inp)
 
         multi.addnew_from(0)
         assert multi.ndtset == 2

From a2a86b230f478bddc1a3eda3542d4a61fc179cb2 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 12:31:55 -0700
Subject: [PATCH 63/95] Fix bad use of enumerate(start).

---
 src/pymatgen/analysis/graphs.py |  4 ++--
 src/pymatgen/core/structure.py  |  7 ++++---
 src/pymatgen/io/cp2k/inputs.py  |  6 +++---
 src/pymatgen/io/lmto.py         | 10 +++++-----
 src/pymatgen/io/xtb/inputs.py   |  4 ++--
 src/pymatgen/symmetry/kpath.py  | 10 +++++-----
 6 files changed, 21 insertions(+), 20 deletions(-)

diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
index 504f80dd1bf..2f36b015ad7 100644
--- a/src/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -2419,8 +2419,8 @@ def find_rings(self, including=None) -> list[list[tuple[int, int]]]:
 
         for cycle in cycles_nodes:
             edges = []
-            for _, itm in enumerate(cycle, start=-1):
-                edges.append((itm, itm))
+            for idx, itm in enumerate(cycle):
+                edges.append((itm, cycle[idx - 1]))
             cycles_edges.append(edges)
 
         return cycles_edges
diff --git a/src/pymatgen/core/structure.py b/src/pymatgen/core/structure.py
index 435ed1fcbab..f0d7d477ad6 100644
--- a/src/pymatgen/core/structure.py
+++ b/src/pymatgen/core/structure.py
@@ -3460,12 +3460,13 @@ def find_nn_pos_before_site(site_idx: int):
         output = []
         output_var = []
         for idx, site in enumerate(self):
+            sp = site.specie
             if idx == 0:
-                output.append(f"{site.specie}")
+                output.append(f"{sp}")
             elif idx == 1:
                 nn = find_nn_pos_before_site(idx)
                 bond_length = self.get_distance(idx, nn[0])
-                output.append(f"{site.specie} {nn[0] + 1} B{idx}")
+                output.append(f"{sp} {nn[0] + 1} B{idx}")
                 output_var.append(f"B{idx}={bond_length:.6f}")
             elif idx == 2:
                 nn = find_nn_pos_before_site(idx)
@@ -3478,7 +3479,7 @@ def find_nn_pos_before_site(site_idx: int):
                 bond_length = self.get_distance(idx, nn[0])
                 angle = self.get_angle(idx, nn[0], nn[1])
                 dih = self.get_dihedral(idx, nn[0], nn[1], nn[2])
-                output.append(f"{site.specie} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
+                output.append(f"{sp} {nn[0] + 1} B{idx} {nn[1] + 1} A{idx} {nn[2] + 1} D{idx}")
                 output_var.extend((f"B{idx}={bond_length:.6f}", f"A{idx}={angle:.6f}", f"D{idx}={dih:.6f}"))
         return "\n".join(output) + "\n\n" + "\n".join(output_var)
 
diff --git a/src/pymatgen/io/cp2k/inputs.py b/src/pymatgen/io/cp2k/inputs.py
index 4d4e1251174..83054d4380b 100644
--- a/src/pymatgen/io/cp2k/inputs.py
+++ b/src/pymatgen/io/cp2k/inputs.py
@@ -2530,9 +2530,9 @@ def from_str(cls, string: str) -> Self:
             data["nlcc"] = True
         if "GTH" in string:
             data["potential_type"] = "GTH"
-        for idx, char in enumerate(string, start=1):
-            if char == "Q" and char.isnumeric():
-                data["electrons"] = int("".join(_ for _ in string[idx:] if _.isnumeric()))
+        for idx, char in enumerate(string):
+            if char == "Q" and string[idx + 1].isnumeric():
+                data["electrons"] = int("".join(_ for _ in string[(idx + 1) :] if _.isnumeric()))
 
         for x in ("LDA", "PADA", "MGGA", "GGA", "HF", "PBE0", "PBE", "BP", "BLYP", "B3LYP", "SCAN"):
             if x in string:
diff --git a/src/pymatgen/io/lmto.py b/src/pymatgen/io/lmto.py
index 70d9e323587..5c6057d8190 100644
--- a/src/pymatgen/io/lmto.py
+++ b/src/pymatgen/io/lmto.py
@@ -181,13 +181,13 @@ def from_str(cls, data: str, sigfigs: int = 8) -> Self:
 
         for cat in ["STRUC", "CLASS", "SITE"]:
             fields = struct_lines[cat].split("=")
-            for idx, field in enumerate(fields, start=1):
+            for idx, field in enumerate(fields):
                 token = field.split()[-1]
                 if token == "ALAT":
-                    a_lat = round(float(fields[idx].split()[0]), sigfigs)
+                    a_lat = round(float(fields[idx + 1].split()[0]), sigfigs)
                     structure_tokens["ALAT"] = a_lat
                 elif token == "ATOM":
-                    atom = fields[idx].split()[0]
+                    atom = fields[idx + 1].split()[0]
                     if not bool(re.match("E[0-9]*$", atom)):
                         if cat == "CLASS":
                             structure_tokens["CLASS"].append(atom)
@@ -197,9 +197,9 @@ def from_str(cls, data: str, sigfigs: int = 8) -> Self:
                         pass
                 elif token in ["PLAT", "POS"]:
                     try:
-                        arr = np.array([round(float(i), sigfigs) for i in field.split()])
+                        arr = np.array([round(float(i), sigfigs) for i in fields[idx + 1].split()])
                     except ValueError:
-                        arr = np.array([round(float(i), sigfigs) for i in fields[idx].split()[:-1]])
+                        arr = np.array([round(float(i), sigfigs) for i in fields[idx + 1].split()[:-1]])
                     if token == "PLAT":
                         structure_tokens["PLAT"] = arr.reshape([3, 3])
                     elif not bool(re.match("E[0-9]*$", atom)):
diff --git a/src/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
index e752c072bcd..b9dc3352717 100644
--- a/src/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -80,11 +80,11 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
         atoms_for_mtd = [idx for idx in range(1, len(mol) + 1) if idx not in atoms_to_constrain]
         # Write as 1-3,5 instead of 1,2,3,5
         interval_list = [atoms_for_mtd[0]]
-        for idx, val in enumerate(atoms_for_mtd, start=1):
+        for idx, val in enumerate(atoms_for_mtd):
             if val + 1 not in atoms_for_mtd:
                 interval_list.append(val)
                 if idx != len(atoms_for_mtd):
-                    interval_list.append(val)
+                    interval_list.append(atoms_for_mtd[idx + 1])
         allowed_mtd_string = ",".join(
             [f"{interval_list[i]}-{interval_list[i + 1]}" for i in range(len(interval_list)) if i % 2 == 0]
         )
diff --git a/src/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
index 2fc4c63a976..4344ada0b9a 100644
--- a/src/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -1480,15 +1480,15 @@ def _get_key_lines(key_points, bz_as_key_point_inds):
             # not the face center point (don't need to check it since it's not
             # shared with other facets)
             face_center_ind = facet_as_key_point_inds[-1]
-            for j, ind in enumerate(facet_as_key_point_inds_bndy, start=-1):
+            for j, ind in enumerate(facet_as_key_point_inds_bndy):
                 if (
-                    min(ind, ind),
-                    max(ind, ind),
+                    min(ind, facet_as_key_point_inds_bndy[j - 1]),
+                    max(ind, facet_as_key_point_inds_bndy[j - 1]),
                 ) not in key_lines:
                     key_lines.append(
                         (
-                            min(ind, ind),
-                            max(ind, ind),
+                            min(ind, facet_as_key_point_inds_bndy[j - 1]),
+                            max(ind, facet_as_key_point_inds_bndy[j - 1]),
                         )
                     )
                 k = j + 2 if j != len(facet_as_key_point_inds_bndy) - 2 else 0

From 94a7e6d1b4551b42d0633e84187ccf82ecc50df5 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 12:39:18 -0700
Subject: [PATCH 64/95] Fix kpath code regression.

---
 src/pymatgen/symmetry/kpath.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pymatgen/symmetry/kpath.py b/src/pymatgen/symmetry/kpath.py
index 4344ada0b9a..a1983f5047d 100644
--- a/src/pymatgen/symmetry/kpath.py
+++ b/src/pymatgen/symmetry/kpath.py
@@ -1491,7 +1491,7 @@ def _get_key_lines(key_points, bz_as_key_point_inds):
                             max(ind, facet_as_key_point_inds_bndy[j - 1]),
                         )
                     )
-                k = j + 2 if j != len(facet_as_key_point_inds_bndy) - 2 else 0
+                k = j + 1 if j != len(facet_as_key_point_inds_bndy) - 1 else 0
                 if (
                     min(ind, facet_as_key_point_inds_bndy[k]),
                     max(ind, facet_as_key_point_inds_bndy[k]),

From 877dd24b4caee2c12d96db231c6802a7dc939151 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 12:44:37 -0700
Subject: [PATCH 65/95] Fix xtb regression.

---
 src/pymatgen/io/xtb/inputs.py  | 2 +-
 src/pymatgen/io/xtb/outputs.py | 6 +++---
 2 files changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/pymatgen/io/xtb/inputs.py b/src/pymatgen/io/xtb/inputs.py
index b9dc3352717..cbc6a413dbe 100644
--- a/src/pymatgen/io/xtb/inputs.py
+++ b/src/pymatgen/io/xtb/inputs.py
@@ -83,7 +83,7 @@ def constrains_template(molecule, reference_fnm, constraints) -> str:
         for idx, val in enumerate(atoms_for_mtd):
             if val + 1 not in atoms_for_mtd:
                 interval_list.append(val)
-                if idx != len(atoms_for_mtd):
+                if idx != len(atoms_for_mtd) - 1:
                     interval_list.append(atoms_for_mtd[idx + 1])
         allowed_mtd_string = ",".join(
             [f"{interval_list[i]}-{interval_list[i + 1]}" for i in range(len(interval_list)) if i % 2 == 0]
diff --git a/src/pymatgen/io/xtb/outputs.py b/src/pymatgen/io/xtb/outputs.py
index 3b9deb11a9d..60ca8c52834 100644
--- a/src/pymatgen/io/xtb/outputs.py
+++ b/src/pymatgen/io/xtb/outputs.py
@@ -70,12 +70,12 @@ def _parse_crest_output(self):
             print(f"Input file {split_cmd[0]} not found")
 
         # Get CREST input flags
-        for i, entry in enumerate(split_cmd, start=1):
+        for i, entry in enumerate(split_cmd):
             value = None
             if entry and "-" in entry:
                 option = entry[1:]
-                if i < len(split_cmd) and "-" not in entry:
-                    value = entry
+                if i < len(split_cmd) and "-" not in split_cmd[i + 1]:
+                    value = split_cmd[i + 1]
                 self.cmd_options[option] = value
         # Get input charge for decorating parsed molecules
         chg = 0

From d27d5fb333e8160fda11f37224661ee4b3ec4fa3 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 27 Jun 2024 12:47:57 -0700
Subject: [PATCH 66/95] Fix regression on molgraph.

---
 src/pymatgen/analysis/graphs.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pymatgen/analysis/graphs.py b/src/pymatgen/analysis/graphs.py
index 2f36b015ad7..998db8a72bf 100644
--- a/src/pymatgen/analysis/graphs.py
+++ b/src/pymatgen/analysis/graphs.py
@@ -2420,7 +2420,7 @@ def find_rings(self, including=None) -> list[list[tuple[int, int]]]:
         for cycle in cycles_nodes:
             edges = []
             for idx, itm in enumerate(cycle):
-                edges.append((itm, cycle[idx - 1]))
+                edges.append((cycle[idx - 1], itm))
             cycles_edges.append(edges)
 
         return cycles_edges

From c6def7a012a85779774901b5f2af011864aeb9d6 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 28 Jun 2024 08:35:59 -0700
Subject: [PATCH 67/95] Fix show_plot due to bad return of ax.

---
 src/pymatgen/analysis/diffraction/core.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pymatgen/analysis/diffraction/core.py b/src/pymatgen/analysis/diffraction/core.py
index 38233bfb918..4a4dce2623a 100644
--- a/src/pymatgen/analysis/diffraction/core.py
+++ b/src/pymatgen/analysis/diffraction/core.py
@@ -165,7 +165,7 @@ def show_plot(self, structure: Structure, **kwargs):
                 version (oriented vertically), e.g. 100. If 'full', show
                 long version, e.g. (1, 0, 0). If None, do not show anything.
         """
-        self.get_plot(structure, **kwargs).show()
+        self.get_plot(structure, **kwargs).get_figure().show()
 
     @add_fig_kwargs
     def plot_structures(self, structures, fontsize=6, **kwargs):

From d77f77697c7298fd0596e3aa55689709445bdf0e Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Fri, 28 Jun 2024 09:49:32 -0700
Subject: [PATCH 68/95] Fix really bad refactoring of return of axes. Most of
 the show() functions are broken.

---
 src/pymatgen/analysis/wulff.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/src/pymatgen/analysis/wulff.py b/src/pymatgen/analysis/wulff.py
index fa1947145dc..23a6986d87f 100644
--- a/src/pymatgen/analysis/wulff.py
+++ b/src/pymatgen/analysis/wulff.py
@@ -309,7 +309,7 @@ def show(self, *args, **kwargs):
             *args: Passed to get_plot.
             **kwargs: Passed to get_plot.
         """
-        self.get_plot(*args, **kwargs).show()
+        self.get_plot(*args, **kwargs).get_figure().show()
 
     def get_line_in_facet(self, facet):
         """Get the sorted pts in a facet used to draw a line."""

From 1bddad2e73d77d40742447b6a5fd6543322f9d84 Mon Sep 17 00:00:00 2001
From: Ryan Kingsbury <rkingsbury@users.noreply.github.com>
Date: Tue, 2 Jul 2024 08:49:11 -0400
Subject: [PATCH 69/95] prettify periodic_table.json for readability (#3901)

* prettify periodic_table.json for readability

* pre-commit auto-fixes

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 src/pymatgen/core/periodic_table.json | 16563 +++++++++++++++++++++++-
 1 file changed, 16562 insertions(+), 1 deletion(-)

diff --git a/src/pymatgen/core/periodic_table.json b/src/pymatgen/core/periodic_table.json
index e22cda7a078..930c7f55ec0 100644
--- a/src/pymatgen/core/periodic_table.json
+++ b/src/pymatgen/core/periodic_table.json
@@ -1 +1,16562 @@
-{"Ac": {"Atomic mass": 227.0, "Atomic no": 89, "Atomic orbitals": {"1s": -3443.110367, "2p": -572.7627, "2s": -592.622878, "3d": -119.541743, "3p": -137.654394, "3s": -147.320716, "4d": -23.57061, "4f": -12.278225, "4p": -31.761846, "4s": -36.15826, "5d": -3.222752, "5p": -6.06511, "5s": -7.713078, "6d": -0.137786, "6p": -0.744524, "6s": -1.19698, "7s": -0.126551}, "Atomic radius": 1.95, "Atomic radius calculated": "no data", "Boiling point": "3573 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "10070 kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].6d<sup>1</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.26}, "Liquid range": "2250 K", "Melting point": "1323 K", "Mendeleev no": 48, "Mineral hardness": "no data", "Molar volume": "22.55 cm<sup>3</sup>", "Name": "Actinium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "12 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.47, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.1, "Youngs modulus": "no data GPa", "Metallic radius": 1.878, "iupac_ordering": 32, "IUPAC ordering": 32, "Ground level": "2D3/2", "Ionization energies": [5.380226, 11.75, 17.431, 44.8, 55.0, 67.0, 79.0, 98.9, 113.9, 143.9, 161.1, 233.0, 255.0, 279.0, 305.0, 330.0, 355.0, 390.0, 416.0, 444.0, 470.0, 610.0, 640.0, 670.0, 710.0, 780.0, 820.0, 920.0, 950.0, 1030.0, 1100.0, 1170.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1900.0, 1970.0, 2298.0, 2362.0, 2430.0, 2503.0, 2572.0, 2639.0, 2762.0, 2833.0, 2908.0, 2980.0, 3264.0, 3334.0, 3409.0, 3479.0, 3811.0, 3893.0, 4093.0, 4175.0, 6767.0, 6923.0, 7088.0, 7265.0, 7430.0, 7600.0, 7950.0, 8120.0, 8310.0, 8480.0, 8970.0, 9120.0, 9290.0, 9440.0, 10480.0, 10660.0, 11030.0, 11200.0, 23480.0, 23890.0, 24340.0, 24760.0, 28610.0, 29160.0, 29850.0, 30293.1, 119938.6, 122062.9], "Electron affinity": 0.35}, "Ag": {"Atomic mass": 107.8682, "Atomic no": 47, "Atomic orbitals": {"1s": -900.324578, "2p": -120.913351, "2s": -129.859807, "3d": -13.367803, "3p": -20.06763, "3s": -23.678437, "4d": -0.298706, "4p": -2.086602, "4s": -3.22309, "5s": -0.157407}, "Atomic radius": 1.6, "Atomic radius calculated": 1.65, "Boiling point": "2435 K", "Brinell hardness": "24.5 MN m<sup>-2</sup>", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "18.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "10490 kg m<sup>-3</sup>", "Electrical resistivity": "1.63 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>1</sup>", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 1.29, "2": 1.08, "3": 0.89}, "Liquid range": "1200.07 K", "Melting point": "1234.93 K", "Mendeleev no": 71, "Mineral hardness": "2.5", "Molar volume": "10.27 cm<sup>3</sup>", "Name": "Silver", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.37", "Reflectivity": "97 %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "IV": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IVSQ": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "V": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "VI": {"": {"crystal_radius": 1.29, "ionic_radius": 1.15}}, "VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.42, "ionic_radius": 1.28}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}, "VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "430 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.11, "Velocity of sound": "2600 m s<sup>-1</sup>", "Vickers hardness": "251 MN m<sup>-2</sup>", "X": 1.93, "Youngs modulus": "83 GPa", "Metallic radius": 1.445, "iupac_ordering": 72, "IUPAC ordering": 72, "Ground level": "2S1/2", "Ionization energies": [7.576234, 21.4844, 34.8, 49.0, 65.0, 82.0, 106.0, 125.0, 145.1, 167.0, 188.0, 271.46, 294.0, 321.0, 347.0, 381.0, 408.43, 469.0, 500.87, 885.0, 946.0, 1013.0, 1082.0, 1149.0, 1231.0, 1308.0, 1382.0, 1460.0, 1535.0, 1747.0, 1810.5, 1888.0, 1979.0, 2077.0, 2131.0, 2302.0, 2371.99, 5558.0, 5753.0, 5966.0, 6170.0, 6551.0, 6785.0, 7082.0, 7271.298, 30097.318, 30965.698], "Electron affinity": 1.304473}, "Al": {"Atomic mass": 26.9815386, "Atomic no": 13, "Atomic orbitals": {"1s": -55.156044, "2p": -2.564018, "2s": -3.934827, "3p": -0.102545, "3s": -0.286883}, "Atomic radius": 1.25, "Atomic radius calculated": 1.18, "Boiling point": "2792 K", "Brinell hardness": "245 MN m<sup>-2</sup>", "Bulk modulus": "76 GPa", "Coefficient of linear thermal expansion": "23.1 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2700 kg m<sup>-3</sup>", "Electrical resistivity": "2.7 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>1</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 0.675}, "Liquid range": "1858.53 K", "Melting point": "933.47 K", "Mendeleev no": 80, "Mineral hardness": "2.75", "Molar volume": "10.00 cm<sup>3</sup>", "Name": "Aluminum", "Oxidation states": [1, 3], "Poissons ratio": "0.35", "Reflectivity": "71 %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "V": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.675, "ionic_radius": 0.535}}}}, "Superconduction temperature": "1.175 K", "Thermal conductivity": "235 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.84, "Velocity of sound": "5100 m s<sup>-1</sup>", "Vickers hardness": "167 MN m<sup>-2</sup>", "X": 1.61, "Youngs modulus": "70 GPa", "NMR Quadrupole Moment": {"Al-27": 146.6}, "Metallic radius": 1.43, "iupac_ordering": 80, "IUPAC ordering": 80, "Ground level": "2P\u00b01/2", "Ionization energies": [5.985769, 18.82855, 28.447642, 119.9924, 153.8252, 190.49, 241.76, 284.64, 330.21, 398.65, 442.005, 2085.97702, 2304.14007], "Electron affinity": 0.432835}, "Am": {"Atomic mass": 243.0, "Atomic no": 95, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2880 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>7</sup>.7s<sup>2</sup>", "Ionic radii": {"2": 1.4, "3": 1.115, "4": 0.99}, "Liquid range": "1431 K", "Melting point": "1449 K", "Mendeleev no": 42, "Mineral hardness": "no data", "Molar volume": "17.63 cm<sup>3</sup>", "Name": "Americium", "Oxidation states": [2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}, "3": {"VI": {"": {"crystal_radius": 1.115, "ionic_radius": 0.975}}, "VIII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "0.6 K", "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.44, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.73, "iupac_ordering": 26, "IUPAC ordering": 26, "Ground level": "8S\u00b07/2", "Ionization energies": [5.97381, 11.7, 21.7, 36.8, 50.0, 67.9, 95.0, 110.0, 125.0, 141.0, 163.0, 184.0, 206.0, 225.0, 242.0, 284.0, 305.0, 424.0, 451.0, 481.0, 511.0, 541.0, 571.0, 616.0, 646.0, 680.0, 711.0, 870.0, 900.0, 940.0, 980.0, 1090.0, 1130.0, 1240.0, 1280.0, 1410.0, 1490.0, 1570.0, 1650.0, 1730.0, 1820.0, 1900.0, 1980.0, 2070.0, 2160.0, 2240.0, 2320.0, 2410.0, 2480.0, 2874.0, 2946.0, 3021.0, 3101.0, 3178.0, 3251.0, 3402.0, 3479.0, 3563.0, 3641.0, 3956.0, 4033.0, 4115.0, 4191.0, 4642.0, 4733.0, 4960.0, 5050.0, 8040.0, 8210.0, 8390.0, 8590.0, 8770.0, 8950.0, 9380.0, 9560.0, 9770.0, 9960.0, 10490.0, 10650.0, 10830.0, 11000.0, 12400.0, 12600.0, 13000.0, 13190.0, 27110.0, 27550.0, 28040.0, 28500.0, 33700.0, 34300.0, 35100.0, 35549.4, 139769.5, 142161.0], "Electron affinity": 0.1}, "Ar": {"Atomic mass": 39.948, "Atomic no": 18, "Atomic orbitals": {"1s": -113.800134, "2p": -8.443439, "2s": -10.794172, "3p": -0.38233, "3s": -0.883384}, "Atomic radius": 0.71, "Atomic radius calculated": 0.71, "Boiling point": "87.3 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "150.8 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>", "Liquid range": "3.5 K", "Max oxidation state": 0.0, "Melting point": "83.8 K", "Mendeleev no": 3, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "22.56 cm<sup>3</sup>", "Name": "Argon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000281", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.01772 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.88, "Velocity of sound": "319 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 3, "IUPAC ordering": 3, "Ground level": "1S0", "Ionization energies": [15.7596119, 27.62967, 40.735, 59.58, 74.84, 91.29, 124.41, 143.4567, 422.6, 479.76, 540.4, 619.0, 685.5, 755.13, 855.5, 918.375, 4120.6657, 4426.2229], "Electron affinity": -1.02}, "As": {"Atomic mass": 74.9216, "Atomic no": 33, "Atomic orbitals": {"1s": -423.336658, "2p": -47.527869, "2s": -53.093086, "3d": -1.542767, "3p": -4.851725, "3s": -6.730755, "4p": -0.197497, "4s": -0.52367}, "Atomic radius": 1.15, "Atomic radius calculated": 1.14, "Boiling point": "887 K", "Brinell hardness": "1440 MN m<sup>-2</sup>", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-3, 3, 5], "Critical temperature": "1700 K", "Density of solid": "5727 kg m<sup>-3</sup>", "Electrical resistivity": "33 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>3</sup>", "ICSD oxidation states": [2, 3, 5, -2, -3, -1], "Ionic radii": {"3": 0.72, "5": 0.6}, "Liquid range": "203 K", "Melting point": "1090 K", "Mendeleev no": 89, "Mineral hardness": "3.5", "Molar volume": "12.95 cm<sup>3</sup>", "Name": "Arsenic", "Oxidation states": [-3, 2, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001552", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "5": {"IV": {"": {"crystal_radius": 0.475, "ionic_radius": 0.335}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "50 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.85, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.18, "Youngs modulus": "8 GPa", "Metallic radius": "no data", "iupac_ordering": 89, "IUPAC ordering": 89, "Ground level": "4S\u00b03/2", "Ionization energies": [9.78855, 18.5892, 28.349, 50.15, 62.77, 121.19, 147.0, 180.0, 213.0, 247.0, 296.0, 333.0, 375.0, 418.0, 460.0, 587.6, 628.8, 672.9, 728.9, 774.0, 814.0, 911.7, 956.79, 2356.9, 2486.0, 2626.0, 2766.0, 2938.0, 3088.1, 3287.0, 3411.643, 14447.678, 15028.907], "Electron affinity": 0.80482}, "At": {"Atomic mass": 210.0, "Atomic no": 85, "Atomic orbitals": {"1s": -3127.390276, "2p": -513.044243, "2s": -531.81835, "3d": -103.060375, "3p": -119.995013, "3s": -129.035542, "4d": -18.295162, "4f": -8.063483, "4p": -25.778264, "4s": -29.809515, "5d": -1.643758, "5p": -4.027061, "5s": -5.453383, "6p": -0.255453, "6s": -0.560189}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1, 1], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>5</sup>", "Ionic radii": {"7": 0.76}, "Liquid range": "no data K", "Melting point": "575 K", "Mendeleev no": 96, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Astatine", "Oxidation states": [-1, 1, 3, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"7": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "2 (estimate)W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.02, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 98, "IUPAC ordering": 98, "Ground level": "2P\u00b03/2", "Ionization energies": [9.31751, 17.88, 26.58, 39.65, 50.39, 72.0, 85.1, 130.1, 149.0, 169.0, 192.1, 212.0, 236.0, 263.0, 287.0, 311.0, 335.0, 452.0, 481.0, 510.0, 540.0, 600.0, 630.0, 720.0, 750.0, 790.0, 860.0, 920.0, 990.0, 1050.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1450.0, 1510.0, 1590.0, 1650.0, 1948.0, 2007.0, 2071.0, 2139.0, 2203.0, 2266.0, 2373.0, 2439.0, 2510.0, 2576.0, 2841.0, 2905.0, 2977.0, 3042.0, 3312.0, 3388.0, 3573.0, 3649.0, 5976.0, 6122.0, 6279.0, 6445.0, 6604.0, 6759.0, 7068.0, 7230.0, 7410.0, 7570.0, 8030.0, 8180.0, 8330.0, 8480.0, 9330.0, 9500.0, 9830.0, 9990.0, 21210.0, 21600.0, 22030.0, 22420.0, 25580.0, 26090.0, 26730.0, 27139.0, 107923.4, 109886.0], "Electron affinity": 2.415787}, "Au": {"Atomic mass": 196.966569, "Atomic no": 79, "Atomic orbitals": {"1s": -2683.508245, "2p": -430.725701, "2s": -447.888973, "3d": -81.511751, "3p": -96.707, "3s": -104.824516, "4d": -12.131815, "4f": -3.486824, "4p": -18.578652, "4s": -22.078357, "5d": -0.304738, "5p": -2.002495, "5s": -3.113936, "6s": -0.162334}, "Atomic radius": 1.35, "Atomic radius calculated": 1.74, "Boiling point": "3129 K", "Brinell hardness": "2450 MN m<sup>-2</sup>", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "14.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "19300 kg m<sup>-3</sup>", "Electrical resistivity": "2.2 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>", "Ionic radii": {"1": 1.51, "3": 0.99, "5": 0.71}, "Liquid range": "1791.67 K", "Melting point": "1337.33 K", "Mendeleev no": 70, "Mineral hardness": "2.5", "Molar volume": "10.21 cm<sup>3</sup>", "Name": "Gold", "Oxidation states": [-1, 1, 2, 3, 5], "Poissons ratio": "0.44", "Reflectivity": "95 %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "320 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.14, "Velocity of sound": "1740 m s<sup>-1</sup>", "Vickers hardness": "216 MN m<sup>-2</sup>", "X": 2.54, "Youngs modulus": "78 GPa", "Metallic radius": 1.442, "iupac_ordering": 71, "IUPAC ordering": 71, "Ground level": "2S1/2", "Ionization energies": [9.225554, 20.203, 30.0, 45.0, 60.0, 74.0, 94.0, 112.0, 130.1, 149.0, 168.2, 248.0, 275.0, 299.0, 324.0, 365.0, 392.0, 433.0, 487.0, 520.0, 550.0, 600.0, 650.0, 710.0, 760.0, 820.0, 870.0, 930.0, 990.0, 1040.0, 1100.0, 1150.0, 1210.0, 1475.0, 1527.0, 1584.0, 1644.0, 1702.0, 1758.0, 1845.0, 1904.0, 1967.0, 2026.0, 2261.0, 2320.0, 2383.0, 2443.0, 2640.0, 2708.0, 2870.0, 2941.0, 4888.0, 5013.0, 5156.0, 5307.0, 5452.0, 5594.0, 5846.0, 5994.0, 6156.0, 6305.0, 6724.0, 6854.0, 6997.0, 7130.0, 7760.0, 7910.0, 8210.0, 8360.0, 18040.0, 18400.0, 18790.0, 19150.0, 21470.0, 21920.0, 22500.0, 22868.1, 91515.82, 93254.3], "Electron affinity": 2.30861025}, "B": {"Atomic mass": 10.811, "Atomic no": 5, "Atomic orbitals": {"1s": -6.564347, "2p": -0.136603, "2s": -0.344701}, "Atomic radius": 0.85, "Atomic radius calculated": 0.87, "Boiling point": "4200 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2460 kg m<sup>-3</sup>", "Electrical resistivity": "&gt; 10<sup>12</sup>10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>1</sup>", "ICSD oxidation states": [3, -3], "Ionic radii": {"3": 0.41}, "Liquid range": "1851 K", "Melting point": "2349 K", "Mendeleev no": 86, "Mineral hardness": "9.3", "Molar volume": "4.39 cm<sup>3</sup>", "Name": "Boron", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"III": {"": {"crystal_radius": 0.15, "ionic_radius": 0.01}}, "IV": {"": {"crystal_radius": 0.25, "ionic_radius": 0.11}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.92, "Velocity of sound": "16200 m s<sup>-1</sup>", "Vickers hardness": "49000 MN m<sup>-2</sup>", "X": 2.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"B-10": 84.59, "B-11": 40.59}, "Metallic radius": "no data", "iupac_ordering": 81, "IUPAC ordering": 81, "Ground level": "2P\u00b01/2", "Ionization energies": [8.298019, 25.15483, 37.93059, 259.3715, 340.2260229], "Electron affinity": 0.27972325}, "Ba": {"Atomic mass": 137.327, "Atomic no": 56, "Atomic orbitals": {"1s": -1305.743258, "2p": -189.598483, "2s": -200.844444, "3d": -28.528933, "3p": -37.536931, "3s": -42.359434, "4d": -3.432441, "4p": -6.497622, "4s": -8.257061, "5p": -0.698605, "5s": -1.157159, "6s": -0.118967}, "Atomic radius": 2.15, "Atomic radius calculated": 2.53, "Boiling point": "2143 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "9.6 GPa", "Coefficient of linear thermal expansion": "20.6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "3510 kg m<sup>-3</sup>", "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].6s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.49}, "Liquid range": "1143 K", "Melting point": "1000 K", "Mendeleev no": 14, "Mineral hardness": "1.25", "Molar volume": "38.16 cm<sup>3</sup>", "Name": "Barium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "VII": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VIII": {"": {"crystal_radius": 1.56, "ionic_radius": 1.42}}, "IX": {"": {"crystal_radius": 1.61, "ionic_radius": 1.47}}, "X": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "XI": {"": {"crystal_radius": 1.71, "ionic_radius": 1.57}}, "XII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "18 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.68, "Velocity of sound": "1620 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.89, "Youngs modulus": "13 GPa", "Metallic radius": 2.236, "iupac_ordering": 13, "IUPAC ordering": 13, "Ground level": "1S0", "Ionization energies": [5.2116646, 10.003826, 35.8438, 47.0, 58.0, 71.0, 86.0, 101.0, 130.5, 146.52, 241.0, 267.1, 296.0, 325.0, 354.0, 390.0, 422.0, 455.0, 488.0, 520.0, 646.0, 679.0, 717.0, 752.0, 809.0, 846.0, 935.0, 976.62, 1695.0, 1776.0, 1864.0, 1958.0, 2047.0, 2142.0, 2256.0, 2349.0, 2452.0, 2547.0, 2814.0, 2901.0, 2994.0, 3081.0, 3266.0, 3363.0, 3546.0, 3640.0, 8326.0, 8565.0, 8831.0, 9077.0, 9739.0, 10023.0, 10376.0, 10616.42, 43485.366, 44561.47], "Electron affinity": 0.144626}, "Be": {"Atomic mass": 9.012182, "Atomic no": 4, "Atomic orbitals": {"1s": -3.856411, "2s": -0.205744}, "Atomic radius": 1.05, "Atomic radius calculated": 1.12, "Boiling point": "2742 K", "Brinell hardness": "600 MN m<sup>-2</sup>", "Bulk modulus": "130 GPa", "Coefficient of linear thermal expansion": "11.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1848 kg m<sup>-3</sup>", "Electrical resistivity": "3.8 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.59}, "Liquid range": "1182 K", "Melting point": "1560 K", "Mendeleev no": 77, "Mineral hardness": "5.5", "Molar volume": "4.85 cm<sup>3</sup>", "Name": "Beryllium", "Oxidation states": [2], "Poissons ratio": "0.032", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "132 GPa", "Shannon radii": {"2": {"III": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}, "IV": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}, "VI": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}}}, "Superconduction temperature": "0.026 K", "Thermal conductivity": "190 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.53, "Velocity of sound": "13000 m s<sup>-1</sup>", "Vickers hardness": "1670 MN m<sup>-2</sup>", "X": 1.57, "Youngs modulus": "287 GPa", "NMR Quadrupole Moment": {"Be-9": 52.88}, "Metallic radius": 1.12, "iupac_ordering": 17, "IUPAC ordering": 17, "Ground level": "1S0", "Ionization energies": [9.322699, 18.21115, 153.896205, 217.7185861], "Electron affinity": -0.52}, "Bi": {"Atomic mass": 208.9804, "Atomic no": 83, "Atomic orbitals": {"1s": -2975.550959, "2p": -484.716359, "2s": -502.950758, "3d": -95.532476, "3p": -111.883393, "3s": -120.613998, "4d": -16.084817, "4f": -6.382744, "4p": -23.218641, "4s": -27.07034, "5d": -1.139408, "5p": -3.293637, "5s": -4.611934, "6p": -0.180198, "6s": -0.426129}, "Atomic radius": 1.6, "Atomic radius calculated": 1.43, "Boiling point": "1837 K", "Brinell hardness": "94.2 MN m<sup>-2</sup>", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9780 kg m<sup>-3</sup>", "Electrical resistivity": "130 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>3</sup>", "ICSD oxidation states": [1, 2, 3, 5], "Ionic radii": {"3": 1.17, "5": 0.9}, "Liquid range": "1292.6 K", "Melting point": "544.4 K", "Mendeleev no": 87, "Mineral hardness": "2.25", "Molar volume": "21.31 cm<sup>3</sup>", "Name": "Bismuth", "Oxidation states": [-3, 3, 5], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "12 GPa", "Shannon radii": {"3": {"V": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.07, "Velocity of sound": "1790 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.02, "Youngs modulus": "32 GPa", "Metallic radius": 1.82, "iupac_ordering": 87, "IUPAC ordering": 87, "Ground level": "4S\u00b03/2", "Ionization energies": [7.285516, 16.703, 25.57075, 45.37, 54.856, 88.4, 103.0, 122.0, 143.0, 161.1, 183.0, 208.0, 229.0, 252.0, 272.6, 370.2, 409.0, 436.0, 464.0, 520.0, 550.0, 620.0, 660.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1310.0, 1380.0, 1440.0, 1500.0, 1784.0, 1840.0, 1902.0, 1967.0, 2029.0, 2090.0, 2190.0, 2253.0, 2321.0, 2385.0, 2641.0, 2703.0, 2771.0, 2835.0, 3078.0, 3151.0, 3329.0, 3401.8, 5599.0, 5740.0, 5892.0, 6054.0, 6208.0, 6358.0, 6648.0, 6804.0, 6977.0, 7137.0, 7580.0, 7720.0, 7870.0, 8010.0, 8780.0, 8950.0, 9270.0, 9430.0, 20130.0, 20500.0, 20920.0, 21300.0, 24150.0, 24640.0, 25260.0, 25656.9, 102251.76, 104132.8], "Electron affinity": 0.94236213}, "Bk": {"Atomic mass": 247.0, "Atomic no": 97, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "14780 kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>9</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.1, "4": 0.97}, "Liquid range": "no data K", "Melting point": "1259 K", "Mendeleev no": 40, "Mineral hardness": "no data", "Molar volume": "16.84 cm<sup>3</sup>", "Name": "Berkelium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "4": {"VI": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VIII": {"": {"crystal_radius": 1.07, "ionic_radius": 0.93}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.44, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.703, "iupac_ordering": 24, "IUPAC ordering": 24, "Ground level": "6H\u00b015/2", "Ionization energies": [6.19785, 11.9, 21.6, 36.0, 56.0, 70.1, 90.0, 114.0, 130.0, 147.0, 171.0, 195.0, 218.0, 240.0, 259.0, 279.0, 303.0, 339.0, 361.0, 497.0, 526.0, 557.0, 590.0, 621.0, 652.0, 700.0, 733.0, 768.0, 800.0, 960.0, 1000.0, 1040.0, 1080.0, 1200.0, 1240.0, 1360.0, 1410.0, 1550.0, 1630.0, 1720.0, 1800.0, 1890.0, 1970.0, 2050.0, 2140.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 3080.0, 3154.0, 3232.0, 3315.0, 3393.0, 3469.0, 3630.0, 3709.0, 3797.0, 3877.0, 4202.0, 4281.0, 4365.0, 4445.0, 4940.0, 5040.0, 5270.0, 5360.0, 8500.0, 8670.0, 8850.0, 9050.0, 9240.0, 9420.0, 9880.0, 10070.0, 10280.0, 10480.0, 11020.0, 11190.0, 11380.0, 11550.0, 13090.0, 13300.0, 13720.0, 13910.0, 28380.0, 28800.0, 29300.0, 29800.0, 35500.0, 36200.0, 37000.0, 37457.6, 146904.7, 149398.0], "Electron affinity": -1.72}, "Br": {"Atomic mass": 79.904, "Atomic no": 35, "Atomic orbitals": {"1s": -480.182643, "2p": -55.67796, "2s": -61.710022, "3d": -2.52211, "3p": -6.298805, "3s": -8.409057, "4p": -0.295334, "4s": -0.720066}, "Atomic radius": 1.15, "Atomic radius calculated": 0.94, "Boiling point": "332 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "1.9 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "586 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "&gt; 10<sup>18</sup>10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>5</sup>", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 1.82, "3": 0.73, "5": 0.45, "7": 0.53}, "Liquid range": "66.2 K", "Melting point": "265.8 K", "Mendeleev no": 98, "Mineral hardness": "no data", "Molar volume": "19.78 cm<sup>3</sup>", "Name": "Bromine", "Oxidation states": [-1, 1, 3, 4, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001132", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.82, "ionic_radius": 1.96}}}, "3": {"IVSQ": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.45, "ionic_radius": 0.31}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.12 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.85, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.96, "Youngs modulus": "no data GPa", "Metallic radius": 1.14, "iupac_ordering": 100, "IUPAC ordering": 100, "Ground level": "2P\u00b03/2", "Ionization energies": [11.81381, 21.591, 34.871, 47.782, 59.595, 87.39, 103.03, 192.61, 224.0, 261.0, 301.0, 338.0, 393.0, 436.0, 481.0, 530.0, 577.0, 716.3, 761.0, 809.8, 870.0, 920.8, 963.0, 1070.6, 1119.17, 2731.4, 2869.0, 3021.0, 3169.0, 3361.0, 3523.1, 3735.0, 3868.986, 16317.011, 16937.127], "Electron affinity": 3.3635883}, "C": {"Atomic mass": 12.0107, "Atomic no": 6, "Atomic orbitals": {"1s": -9.947718, "2p": -0.199186, "2s": -0.500866}, "Atomic radius": 0.7, "Atomic radius calculated": 0.67, "Boiling point": "4300 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "7.1 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2267 kg m<sup>-3</sup>", "Electrical resistivity": "about 1000 - direction dependent10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>2</sup>", "ICSD oxidation states": [2, 3, 4, -4, -3, -2], "Ionic radii": {"4": 0.3}, "Liquid range": "500 K", "Melting point": "3800 K", "Mendeleev no": 95, "Mineral hardness": "0.5 (graphite; diamond is 10.0)(no units)", "Molar volume": "5.29 cm<sup>3</sup>", "Name": "Carbon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "27 %", "Refractive index": "2.417 (diamond)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"III": {"": {"crystal_radius": 0.06, "ionic_radius": -0.08}}, "IV": {"": {"crystal_radius": 0.29, "ionic_radius": 0.15}}, "VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.7, "Velocity of sound": "18350 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.55, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"C-11": 33.27}, "Metallic radius": "no data", "iupac_ordering": 86, "IUPAC ordering": 86, "Ground level": "3P0", "Ionization energies": [11.260288, 24.383154, 47.88778, 64.49352, 392.090518, 489.993198], "Electron affinity": 1.262113612}, "Ca": {"Atomic mass": 40.078, "Atomic no": 20, "Atomic orbitals": {"1s": -143.935181, "2p": -12.285376, "2s": -15.046905, "3p": -1.030572, "3s": -1.706331, "4s": -0.141411}, "Atomic radius": 1.8, "Atomic radius calculated": 1.94, "Boiling point": "1757 K", "Brinell hardness": "167 MN m<sup>-2</sup>", "Bulk modulus": "17 GPa", "Coefficient of linear thermal expansion": "22.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1550 kg m<sup>-3</sup>", "Electrical resistivity": "3.4 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].4s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.14}, "Liquid range": "642 K", "Melting point": "1115 K", "Mendeleev no": 16, "Mineral hardness": "1.75", "Molar volume": "26.20 cm<sup>3</sup>", "Name": "Calcium", "Oxidation states": [2], "Poissons ratio": "0.31", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.4 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VII": {"": {"crystal_radius": 1.2, "ionic_radius": 1.06}}, "VIII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "IX": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "X": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "200 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.31, "Velocity of sound": "3810 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.0, "Youngs modulus": "20 GPa", "NMR Quadrupole Moment": {"Ca-41": -66.5, "Ca-43": -40.8}, "Metallic radius": 1.976, "iupac_ordering": 15, "IUPAC ordering": 15, "Ground level": "1S0", "Ionization energies": [6.11315547, 11.871719, 50.91316, 67.2732, 84.34, 108.78, 127.21, 147.24, 188.54, 211.275, 591.6, 658.2, 728.6, 817.2, 894.0, 973.7, 1086.8, 1157.726, 5128.8578, 5469.8616], "Electron affinity": 0.024551}, "Cd": {"Atomic mass": 112.411, "Atomic no": 48, "Atomic orbitals": {"1s": -941.476646, "2p": -127.63512, "2s": -136.83249, "3d": -14.685252, "3p": -21.637522, "3s": -25.379908, "4d": -0.47053, "4p": -2.39526, "4s": -3.596069, "5s": -0.204228}, "Atomic radius": 1.55, "Atomic radius calculated": 1.61, "Boiling point": "1040 K", "Brinell hardness": "203 MN m<sup>-2</sup>", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "30.8 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8650 kg m<sup>-3</sup>", "Electrical resistivity": "7 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.09}, "Liquid range": "445.78 K", "Melting point": "594.22 K", "Mendeleev no": 75, "Mineral hardness": "2.0", "Molar volume": "13.00 cm<sup>3</sup>", "Name": "Cadmium", "Oxidation states": [1, 2], "Poissons ratio": "0.30", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "19 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "V": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VII": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VIII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "XII": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}}}, "Superconduction temperature": "0.517 K", "Thermal conductivity": "97 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.18, "Velocity of sound": "2310 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.69, "Youngs modulus": "50 GPa", "Metallic radius": 1.51, "iupac_ordering": 75, "IUPAC ordering": 75, "Ground level": "1S0", "Ionization energies": [8.99382, 16.908313, 37.468, 51.0, 67.9, 87.0, 105.0, 130.1, 150.0, 173.0, 195.0, 218.0, 305.0, 329.0, 358.0, 385.0, 421.0, 452.6, 513.0, 546.19, 963.0, 1026.0, 1095.0, 1167.0, 1237.0, 1320.0, 1401.0, 1477.0, 1558.0, 1635.0, 1852.0, 1917.9, 1998.0, 2091.0, 2195.0, 2250.0, 2427.0, 2498.62, 5839.0, 6039.0, 6257.0, 6460.0, 6869.0, 7109.0, 7414.0, 7607.95, 31451.062, 32341.49], "Electron affinity": -0.72}, "Ce": {"Atomic mass": 140.116, "Atomic no": 58, "Atomic orbitals": {"1s": -1406.148284, "2p": -206.925148, "2s": -218.684842, "3d": -32.412569, "3p": -41.938282, "3s": -47.035283, "4d": -4.192548, "4f": -0.337442, "4p": -7.532106, "4s": -9.432744, "5d": -0.14055, "5p": -0.85011, "5s": -1.369728, "6s": -0.133974}, "Atomic radius": 1.85, "Atomic radius calculated": "no data", "Boiling point": "3633 K", "Brinell hardness": "412 MN m<sup>-2</sup>", "Bulk modulus": "22 GPa", "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "6689 kg m<sup>-3</sup>", "Electrical resistivity": "74 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>1</sup>.5d<sup>1</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.15, "4": 1.01}, "Liquid range": "2565 K", "Melting point": "1068 K", "Mendeleev no": 32, "Mineral hardness": "2.5", "Molar volume": "20.69 cm<sup>3</sup>", "Name": "Cerium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VII": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VIII": {"": {"crystal_radius": 1.283, "ionic_radius": 1.143}}, "IX": {"": {"crystal_radius": 1.336, "ionic_radius": 1.196}}, "X": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "XII": {"": {"crystal_radius": 1.48, "ionic_radius": 1.34}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "X": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "XII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "0.022  (under pressure)K", "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.42, "Velocity of sound": "2100 m s<sup>-1</sup>", "Vickers hardness": "270 MN m<sup>-2</sup>", "X": 1.12, "Youngs modulus": "34 GPa", "Metallic radius": 1.707, "iupac_ordering": 46, "IUPAC ordering": 46, "Ground level": "1G\u00b04", "Ionization energies": [5.5386, 10.956, 20.1974, 36.906, 65.55, 77.6, 91.0, 106.0, 125.0, 140.0, 172.0, 192.24, 312.0, 340.0, 371.0, 403.0, 435.0, 472.0, 509.0, 543.0, 579.0, 613.0, 749.0, 785.0, 824.0, 862.0, 924.0, 965.0, 1060.0, 1103.5, 1908.0, 1994.0, 2087.0, 2185.0, 2280.0, 2378.0, 2500.0, 2600.0, 2706.0, 2806.0, 3087.0, 3176.0, 3274.0, 3366.0, 3570.0, 3672.0, 3865.0, 3963.0, 9020.0, 9269.0, 9545.0, 9803.0, 10542.0, 10840.0, 11210.0, 11459.85, 46840.306, 47965.72], "Electron affinity": 0.572}, "Cf": {"Atomic mass": 251.0, "Atomic no": 98, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "15100 kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>10</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.09, "4": 0.961}, "Liquid range": "no data K", "Melting point": "1173 K", "Mendeleev no": 39, "Mineral hardness": "no data", "Molar volume": "16.50 cm<sup>3</sup>", "Name": "Californium", "Oxidation states": [2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "4": {"VI": {"": {"crystal_radius": 0.961, "ionic_radius": 0.821}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.45, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 23, "IUPAC ordering": 23, "Ground level": "5I8", "Ionization energies": [6.28166, 12.0, 22.4, 37.7, 51.9, 75.0, 91.0, 112.9, 133.0, 152.0, 178.0, 201.0, 225.0, 247.0, 265.0, 286.0, 310.0, 334.0, 368.0, 390.0, 536.0, 566.0, 597.0, 630.0, 662.0, 695.0, 744.0, 778.0, 814.0, 847.0, 1010.0, 1050.0, 1090.0, 1120.0, 1250.0, 1300.0, 1420.0, 1470.0, 1620.0, 1700.0, 1790.0, 1880.0, 1960.0, 2050.0, 2130.0, 2220.0, 2320.0, 2410.0, 2490.0, 2580.0, 2670.0, 2750.0, 3186.0, 3261.0, 3340.0, 3424.0, 3503.0, 3581.0, 3747.0, 3828.0, 3915.0, 3998.0, 4329.0, 4407.0, 4494.0, 4570.0, 5100.0, 5190.0, 5430.0, 5520.0, 8730.0, 8900.0, 9090.0, 9290.0, 9480.0, 9660.0, 10140.0, 10330.0, 10550.0, 10740.0, 11300.0, 11470.0, 11650.0, 11820.0, 13450.0, 13660.0, 14080.0, 14280.0, 29000.0, 29500.0, 30000.0, 30500.0, 36500.0, 37100.0, 37900.0, 38443.5, 150579.3, 153124.0], "Electron affinity": -1.01}, "Cl": {"Atomic mass": 35.453, "Atomic no": 17, "Atomic orbitals": {"1s": -100.369229, "2p": -7.039982, "2s": -9.187993, "3p": -0.32038, "3s": -0.754458}, "Atomic radius": 1.0, "Atomic radius calculated": 0.79, "Boiling point": "239.11 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "1.1 (liquid)GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "417 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "&gt; 10<sup>10</sup>10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>5</sup>", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.67, "5": 0.26, "7": 0.41}, "Liquid range": "67.51 K", "Melting point": "171.6 K", "Mendeleev no": 99, "Mineral hardness": "no data", "Molar volume": "17.39 cm<sup>3</sup>", "Name": "Chlorine", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000773", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 1.67, "ionic_radius": 1.81}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}}, "7": {"IV": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}, "VI": {"": {"crystal_radius": 0.41, "ionic_radius": 0.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0089 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.75, "Velocity of sound": "206 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 3.16, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Cl-35": -81.65, "Cl-37": -64.35}, "Metallic radius": "no data", "iupac_ordering": 101, "IUPAC ordering": 101, "Ground level": "2P\u00b03/2", "Ionization energies": [12.967633, 23.81364, 39.8, 53.24, 67.68, 96.94, 114.2013, 348.306, 400.851, 456.7, 530.0, 591.58, 656.3, 750.23, 809.198, 3658.3438, 3946.2909], "Electron affinity": 3.61272528}, "Cm": {"Atomic mass": 247.0, "Atomic no": 96, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "3383 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "13510 kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>7</sup>.6d<sup>1</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.11, "4": 0.99}, "Liquid range": "1770 K", "Melting point": "1613 K", "Mendeleev no": 41, "Mineral hardness": "no data", "Molar volume": "18.05 cm<sup>3</sup>", "Name": "Curium", "Oxidation states": [3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "8.8 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.45, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.743, "iupac_ordering": 25, "IUPAC ordering": 25, "Ground level": "9D\u00b02", "Ionization energies": [5.99141, 12.4, 20.1, 37.7, 51.0, 69.1, 97.0, 112.0, 128.0, 144.0, 167.0, 190.0, 213.0, 235.0, 253.0, 272.0, 311.0, 332.0, 460.0, 489.0, 518.0, 550.0, 580.0, 611.0, 657.0, 689.0, 723.0, 755.0, 910.0, 950.0, 990.0, 1030.0, 1140.0, 1180.0, 1300.0, 1340.0, 1480.0, 1560.0, 1650.0, 1730.0, 1810.0, 1890.0, 1980.0, 2060.0, 2160.0, 2240.0, 2320.0, 2410.0, 2490.0, 2580.0, 2976.0, 3050.0, 3125.0, 3207.0, 3284.0, 3360.0, 3515.0, 3593.0, 3679.0, 3758.0, 4078.0, 4156.0, 4239.0, 4317.0, 4791.0, 4880.0, 5110.0, 5200.0, 8270.0, 8440.0, 8620.0, 8820.0, 9000.0, 9180.0, 9630.0, 9820.0, 10020.0, 10220.0, 10760.0, 10920.0, 11100.0, 11270.0, 12740.0, 12950.0, 13350.0, 13550.0, 27740.0, 28180.0, 28700.0, 29100.0, 34600.0, 35200.0, 36000.0, 36493.0, 143299.6, 145743.0], "Electron affinity": 0.28}, "Co": {"Atomic mass": 58.933195, "Atomic no": 27, "Atomic orbitals": {"1s": -275.616639, "2p": -28.152095, "2s": -32.379758, "3d": -0.322368, "3p": -2.388285, "3s": -3.651812, "4s": -0.204497}, "Atomic radius": 1.35, "Atomic radius calculated": 1.52, "Boiling point": "3200 K", "Brinell hardness": "700 MN m<sup>-2</sup>", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.0 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "8900 kg m<sup>-3</sup>", "Electrical resistivity": "6 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>7</sup>.4s<sup>2</sup>", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii hs": {"2": 0.885, "3": 0.75, "4": 0.67}, "Ionic radii ls": {"2": 0.79, "3": 0.685}, "Liquid range": "1432 K", "Melting point": "1768 K", "Mendeleev no": 64, "Mineral hardness": "5.0", "Molar volume": "6.67 cm<sup>3</sup>", "Name": "Cobalt", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.31", "Reflectivity": "67 %", "Refractive index": "no data", "Rigidity modulus": "75 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "V": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}, "VI": {"Low Spin": {"crystal_radius": 0.79, "ionic_radius": 0.65}, "High Spin": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}, "3": {"VI": {"High Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "Low Spin": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "4": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"High Spin": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.0, "Velocity of sound": "4720 m s<sup>-1</sup>", "Vickers hardness": "1043 MN m<sup>-2</sup>", "X": 1.88, "Youngs modulus": "209 GPa", "NMR Quadrupole Moment": {"Co-59": 420.3}, "Metallic radius": 1.25, "iupac_ordering": 67, "IUPAC ordering": 67, "Ground level": "4F9/2", "Ionization energies": [7.88101, 17.0844, 33.5, 51.27, 79.5, 102.0, 128.9, 157.8, 186.14, 275.4, 305.32, 336.1, 378.5, 410.0, 441.1, 511.96, 546.588, 1397.2, 1504.5, 1606.0, 1724.0, 1844.0, 1960.8, 2119.4, 2218.876, 9544.1833, 10012.122], "Electron affinity": 0.662265}, "Cr": {"Atomic mass": 51.9961, "Atomic no": 24, "Atomic orbitals": {"1s": -213.881191, "2p": -20.526273, "2s": -24.113457, "3d": -0.118123, "3p": -1.65423, "3s": -2.649085, "4s": -0.150445}, "Atomic radius": 1.4, "Atomic radius calculated": 1.66, "Boiling point": "2944 K", "Brinell hardness": "1120 MN m<sup>-2</sup>", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "4.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3, 6], "Critical temperature": "no data K", "Density of solid": "7140 kg m<sup>-3</sup>", "Electrical resistivity": "12.7 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>1</sup>", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"2": 0.94}, "Ionic radii hs": {"2": 0.94}, "Ionic radii ls": {"2": 0.87, "3": 0.755, "4": 0.69, "5": 0.63, "6": 0.58}, "Liquid range": "764 K", "Melting point": "2180 K", "Mendeleev no": 57, "Mineral hardness": "8.5", "Molar volume": "7.23 cm<sup>3</sup>", "Name": "Chromium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "115 GPa", "Shannon radii": {"2": {"VI": {"Low Spin": {"crystal_radius": 0.87, "ionic_radius": 0.73}, "High Spin": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "3": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}, "4": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "5": {"IV": {"": {"crystal_radius": 0.485, "ionic_radius": 0.345}}, "VI": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VIII": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}, "6": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "94 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.06, "Velocity of sound": "5940 m s<sup>-1</sup>", "Vickers hardness": "1060 MN m<sup>-2</sup>", "X": 1.66, "Youngs modulus": "279 GPa", "NMR Quadrupole Moment": {"Cr-53": -150.5}, "Metallic radius": 1.285, "iupac_ordering": 58, "IUPAC ordering": 58, "Ground level": "7S3", "Ionization energies": [6.76651, 16.486305, 30.959, 49.16, 69.46, 90.6349, 160.29, 184.76, 209.5, 244.5, 270.8, 296.7, 354.7, 384.163, 1011.6, 1097.2, 1188.0, 1294.8, 1394.5, 1495.1, 1634.1, 1721.183, 7481.8628, 7894.7992], "Electron affinity": 0.6758412}, "Cs": {"Atomic mass": 132.9054519, "Atomic no": 55, "Atomic orbitals": {"1s": -1256.738791, "2p": -180.995344, "2s": -191.981873, "3d": -26.418398, "3p": -35.166423, "3s": -39.851584, "4d": -2.848386, "4p": -5.769326, "4s": -7.455966, "5p": -0.504903, "5s": -0.915819, "6s": -0.078699}, "Atomic radius": 2.6, "Atomic radius calculated": 2.98, "Boiling point": "944 K", "Brinell hardness": "0.14 MN m<sup>-2</sup>", "Bulk modulus": "1.6 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "1938 K", "Density of solid": "1879 kg m<sup>-3</sup>", "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].6s<sup>1</sup>", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.81}, "Liquid range": "642.41 K", "Melting point": "301.59 K", "Mendeleev no": 8, "Mineral hardness": "0.2", "Molar volume": "70.94 cm<sup>3</sup>", "Name": "Cesium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.81, "ionic_radius": 1.67}}, "VIII": {"": {"crystal_radius": 1.88, "ionic_radius": 1.74}}, "IX": {"": {"crystal_radius": 1.92, "ionic_radius": 1.78}}, "X": {"": {"crystal_radius": 1.95, "ionic_radius": 1.81}}, "XI": {"": {"crystal_radius": 1.99, "ionic_radius": 1.85}}, "XII": {"": {"crystal_radius": 2.02, "ionic_radius": 1.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "36 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 3.43, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.79, "Youngs modulus": "1.7 GPa", "Metallic radius": 2.719, "iupac_ordering": 7, "IUPAC ordering": 7, "Ground level": "2S1/2", "Ionization energies": [3.89390572743, 23.15745, 33.195, 43.0, 56.0, 69.1, 82.9, 110.1, 125.61, 213.3, 233.0, 261.0, 289.0, 316.0, 352.0, 382.0, 413.0, 445.0, 476.0, 597.0, 629.0, 666.0, 700.0, 753.0, 791.0, 875.0, 916.1, 1592.0, 1672.0, 1757.0, 1848.0, 1936.0, 2029.0, 2137.0, 2230.0, 2329.0, 2422.0, 2683.0, 2767.0, 2859.0, 2945.0, 3118.0, 3214.0, 3392.0, 3485.0, 7989.0, 8224.0, 8484.0, 8726.0, 9350.0, 9629.0, 9974.0, 10208.78, 41861.075, 42912.99], "Electron affinity": 0.47163025}, "Cu": {"Atomic mass": 63.546, "Atomic no": 29, "Atomic orbitals": {"1s": -320.78852, "2p": -33.481247, "2s": -38.14131, "3d": -0.202272, "3p": -2.609244, "3s": -4.057453, "4s": -0.172056}, "Atomic radius": 1.35, "Atomic radius calculated": 1.45, "Boiling point": "3200 K", "Brinell hardness": "874 MN m<sup>-2</sup>", "Bulk modulus": "140 GPa", "Coefficient of linear thermal expansion": "16.5 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8920 kg m<sup>-3</sup>", "Electrical resistivity": "1.72 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>1</sup>", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"1": 0.91, "2": 0.87, "3": 0.68}, "Liquid range": "1842.23 K", "Melting point": "1357.77 K", "Mendeleev no": 72, "Mineral hardness": "3.0", "Molar volume": "7.11 cm<sup>3</sup>", "Name": "Copper", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "90 %", "Refractive index": "no data", "Rigidity modulus": "48 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.91, "ionic_radius": 0.77}}}, "2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "IVSQ": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "400 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.96, "Velocity of sound": "3570 m s<sup>-1</sup>", "Vickers hardness": "369 MN m<sup>-2</sup>", "X": 1.9, "Youngs modulus": "130 GPa", "NMR Quadrupole Moment": {"Cu-63": -220.15, "Cu-65": -204.14}, "Metallic radius": 1.278, "iupac_ordering": 73, "IUPAC ordering": 73, "Ground level": "2S1/2", "Ionization energies": [7.72638, 20.29239, 36.841, 57.38, 79.8, 103.0, 139.0, 166.0, 198.0, 232.2, 265.33, 367.0, 401.0, 436.0, 483.1, 518.7, 552.8, 632.5, 670.608, 1690.5, 1800.0, 1918.0, 2044.0, 2179.4, 2307.3, 2479.1, 2586.954, 11062.4313, 11567.613], "Electron affinity": 1.235784}, "Dy": {"Atomic mass": 162.5, "Atomic no": 66, "Atomic orbitals": {"1s": -1843.229585, "2p": -281.558531, "2s": -295.342856, "3d": -47.4867, "3p": -59.091931, "3s": -65.299442, "4d": -5.686352, "4f": -0.265302, "4p": -10.094091, "4s": -12.551251, "5p": -0.90349, "5s": -1.547977, "6s": -0.132769}, "Atomic radius": 1.75, "Atomic radius calculated": 2.28, "Boiling point": "2840 K", "Brinell hardness": "500 MN m<sup>-2</sup>", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8551 kg m<sup>-3</sup>", "Electrical resistivity": "92.6 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>10</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.21, "3": 1.052}, "Liquid range": "1160 K", "Melting point": "1680 K", "Mendeleev no": 24, "Mineral hardness": "no data", "Molar volume": "19.01 cm<sup>3</sup>", "Name": "Dysprosium", "Oxidation states": [2, 3], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "25 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.21, "ionic_radius": 1.07}}, "VII": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "VIII": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "3": {"VI": {"": {"crystal_radius": 1.052, "ionic_radius": 0.912}}, "VII": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.167, "ionic_radius": 1.027}}, "IX": {"": {"crystal_radius": 1.223, "ionic_radius": 1.083}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.31, "Velocity of sound": "2710 m s<sup>-1</sup>", "Vickers hardness": "540 MN m<sup>-2</sup>", "X": 1.22, "Youngs modulus": "61 GPa", "Metallic radius": 1.773, "iupac_ordering": 38, "IUPAC ordering": 38, "Ground level": "5I8", "Ionization energies": [5.93905, 11.647, 22.89, 41.23, 62.1, 93.0, 110.0, 127.0, 152.0, 170.0, 192.0, 224.0, 259.0, 279.0, 300.0, 332.0, 366.0, 399.0, 431.0, 464.9, 664.0, 702.0, 743.0, 786.0, 827.0, 872.0, 924.0, 969.0, 1014.0, 1059.0, 1232.0, 1275.0, 1325.0, 1371.0, 1468.0, 1520.0, 1638.0, 1691.7, 2882.0, 2987.0, 3098.0, 3217.0, 3331.0, 3445.0, 3607.0, 3725.0, 3852.0, 3970.0, 4303.0, 4407.0, 4523.0, 4629.0, 4945.0, 5066.0, 5296.0, 5412.0, 12081.0, 12370.0, 12690.0, 12986.0, 14144.0, 14495.0, 14936.0, 15228.06, 61736.56, 63073.5], "Electron affinity": 0.352}, "Er": {"Atomic mass": 167.259, "Atomic no": 68, "Atomic orbitals": {"1s": -1961.799176, "2p": -302.01827, "2s": -316.310631, "3d": -51.682149, "3p": -63.818655, "3s": -70.310142, "4d": -6.127443, "4f": -0.278577, "4p": -10.819574, "4s": -13.423547, "5p": -0.935202, "5s": -1.616073, "6s": -0.134905}, "Atomic radius": 1.75, "Atomic radius calculated": 2.26, "Boiling point": "3141 K", "Brinell hardness": "814 MN m<sup>-2</sup>", "Bulk modulus": "44 GPa", "Coefficient of linear thermal expansion": "12.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9066 kg m<sup>-3</sup>", "Electrical resistivity": "86.0 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>12</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.03}, "Liquid range": "1371 K", "Melting point": "1802 K", "Mendeleev no": 22, "Mineral hardness": "no data", "Molar volume": "18.46 cm<sup>3</sup>", "Name": "Erbium", "Oxidation states": [3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "28 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.085, "ionic_radius": 0.945}}, "VIII": {"": {"crystal_radius": 1.144, "ionic_radius": 1.004}}, "IX": {"": {"crystal_radius": 1.202, "ionic_radius": 1.062}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.29, "Velocity of sound": "2830 m s<sup>-1</sup>", "Vickers hardness": "589 MN m<sup>-2</sup>", "X": 1.24, "Youngs modulus": "70 GPa", "Metallic radius": 1.756, "iupac_ordering": 36, "IUPAC ordering": 36, "Ground level": "3H6", "Ionization energies": [6.1077, 11.916, 22.7, 42.42, 65.1, 96.0, 114.0, 131.0, 158.0, 177.0, 201.0, 235.0, 268.0, 290.0, 311.0, 345.0, 381.0, 415.0, 450.0, 486.0, 520.0, 555.0, 770.0, 810.0, 853.0, 899.0, 943.0, 989.0, 1046.0, 1092.0, 1142.0, 1188.0, 1370.0, 1416.0, 1468.0, 1516.0, 1625.0, 1678.0, 1803.0, 1858.5, 3157.0, 3265.0, 3381.0, 3505.0, 3624.0, 3742.0, 3916.0, 4038.0, 4170.0, 4294.0, 4639.0, 4748.0, 4866.0, 4978.0, 5329.0, 5455.0, 5695.0, 5815.0, 12918.0, 13217.0, 13548.0, 13855.0, 15146.0, 15511.0, 15971.0, 16274.56, 65848.24, 67241.9], "Electron affinity": 0.312}, "Es": {"Atomic mass": 252.0, "Atomic no": 99, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>11</sup>.7s<sup>2</sup>", "Liquid range": "no data K", "Melting point": "1133 K", "Mendeleev no": 38, "Mineral hardness": "no data", "Molar volume": "28.52 cm<sup>3</sup>", "Name": "Einsteinium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.45, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": 1.86, "iupac_ordering": 22, "IUPAC ordering": 22, "Ground level": "4I\u00b015/2", "Ionization energies": [6.36758, 12.2, 22.7, 38.8, 54.1, 71.0, 97.0, 112.9, 137.0, 157.0, 180.0, 206.0, 231.0, 252.0, 270.0, 294.0, 317.0, 342.0, 367.0, 398.0, 421.0, 576.0, 606.0, 638.0, 672.0, 705.0, 738.0, 790.0, 824.0, 861.0, 895.0, 1060.0, 1100.0, 1140.0, 1180.0, 1310.0, 1360.0, 1480.0, 1530.0, 1690.0, 1780.0, 1870.0, 1950.0, 2040.0, 2130.0, 2220.0, 2300.0, 2410.0, 2490.0, 2580.0, 2680.0, 2760.0, 2850.0, 3294.0, 3370.0, 3449.0, 3535.0, 3616.0, 3694.0, 3866.0, 3947.0, 4038.0, 4120.0, 4456.0, 4537.0, 4620.0, 4700.0, 5260.0, 5350.0, 5600.0, 5690.0, 8960.0, 9140.0, 9330.0, 9530.0, 9720.0, 9910.0, 10400.0, 10590.0, 10810.0, 11010.0, 11570.0, 11740.0, 11930.0, 12110.0, 13810.0, 14030.0, 14460.0, 14700.0, 29700.0, 30100.0, 30700.0, 31100.0, 37400.0, 38100.0, 38900.0, 39451.4, 154328.1, 156926.0], "Electron affinity": -0.3}, "Eu": {"Atomic mass": 151.964, "Atomic no": 63, "Atomic orbitals": {"1s": -1672.309322, "2p": -252.176697, "2s": -265.199534, "3d": -41.465518, "3p": -52.281987, "3s": -58.068128, "4d": -5.03242, "4f": -0.232773, "4p": -9.025455, "4s": -11.267747, "5p": -0.853575, "5s": -1.444087, "6s": -0.129426}, "Atomic radius": 1.85, "Atomic radius calculated": 2.31, "Boiling point": "1800 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "35 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "5244 kg m<sup>-3</sup>", "Electrical resistivity": "90 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>7</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.31, "3": 1.087}, "Liquid range": "701 K", "Melting point": "1099 K", "Mendeleev no": 18, "Mineral hardness": "no data", "Molar volume": "28.97 cm<sup>3</sup>", "Name": "Europium", "Oxidation states": [2, 3], "Poissons ratio": "0.15", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "7.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}, "VII": {"": {"crystal_radius": 1.34, "ionic_radius": 1.2}}, "VIII": {"": {"crystal_radius": 1.39, "ionic_radius": 1.25}}, "IX": {"": {"crystal_radius": 1.44, "ionic_radius": 1.3}}, "X": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.087, "ionic_radius": 0.947}}, "VII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}, "VIII": {"": {"crystal_radius": 1.206, "ionic_radius": 1.066}}, "IX": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "14 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.35, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "167 MN m<sup>-2</sup>", "X": 1.2, "Youngs modulus": "18 GPa", "Metallic radius": 2.041, "iupac_ordering": 41, "IUPAC ordering": 41, "Ground level": "8S\u00b07/2", "Ionization energies": [5.670385, 11.24, 24.84, 42.94, 63.2, 89.0, 105.0, 120.0, 144.0, 161.0, 183.0, 213.0, 243.0, 263.0, 281.0, 311.0, 344.4, 518.0, 553.0, 590.0, 630.0, 667.0, 709.0, 755.0, 795.0, 838.0, 879.0, 1037.0, 1078.0, 1124.0, 1167.0, 1249.0, 1296.0, 1406.0, 1456.06, 2495.0, 2591.0, 2697.0, 2807.0, 2914.0, 3022.0, 3168.0, 3279.0, 3398.0, 3510.0, 3823.0, 3921.0, 4031.0, 4131.0, 4400.0, 4513.0, 4729.0, 4838.0, 10880.0, 11153.0, 11457.0, 11739.0, 12718.0, 13050.0, 13462.0, 13738.58, 55865.92, 57120.64], "Electron affinity": 0.11613}, "F": {"Atomic mass": 18.9984032, "Atomic no": 9, "Atomic orbitals": {"1s": -24.189391, "2p": -0.415606, "2s": -1.086859}, "Atomic radius": 0.5, "Atomic radius calculated": 0.42, "Boiling point": "85.03 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1], "Critical temperature": "144 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>5</sup>", "ICSD oxidation states": [-1], "Ionic radii": {"-1": 1.19, "7": 0.22}, "Liquid range": "31.5 K", "Melting point": "53.53 K", "Mendeleev no": 102, "Mineral hardness": "no data", "Molar volume": "11.20 cm<sup>3</sup>", "Name": "Fluorine", "Oxidation states": [-1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000195", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"II": {"": {"crystal_radius": 1.145, "ionic_radius": 1.285}}, "III": {"": {"crystal_radius": 1.16, "ionic_radius": 1.3}}, "IV": {"": {"crystal_radius": 1.17, "ionic_radius": 1.31}}, "VI": {"": {"crystal_radius": 1.19, "ionic_radius": 1.33}}}, "7": {"VI": {"": {"crystal_radius": 0.22, "ionic_radius": 0.08}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.0277 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.47, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 3.98, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"F-19": -94.2}, "Metallic radius": "no data", "iupac_ordering": 102, "IUPAC ordering": 102, "Ground level": "2P\u00b03/2", "Ionization energies": [17.42282, 34.97081, 62.70798, 87.175, 114.249, 157.16311, 185.1868, 953.89805, 1103.11748], "Electron affinity": 3.401189824}, "Fe": {"Atomic mass": 55.845, "Atomic no": 26, "Atomic orbitals": {"1s": -254.225505, "2p": -25.551766, "2s": -29.56486, "3d": -0.295049, "3p": -2.187523, "3s": -3.360621, "4s": -0.197978}, "Atomic radius": 1.4, "Atomic radius calculated": 1.56, "Boiling point": "3134 K", "Brinell hardness": "490 MN m<sup>-2</sup>", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 3], "Critical temperature": "no data K", "Density of solid": "7874 kg m<sup>-3</sup>", "Electrical resistivity": "10 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>6</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 0.92, "3": 0.785}, "Ionic radii hs": {"2": 0.92, "3": 0.785}, "Ionic radii ls": {"2": 0.75, "3": 0.69, "4": 0.725, "6": 0.39}, "Liquid range": "1323 K", "Melting point": "1811 K", "Mendeleev no": 61, "Mineral hardness": "4.0", "Molar volume": "7.09 cm<sup>3</sup>", "Name": "Iron", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.29", "Reflectivity": "65 %", "Refractive index": "no data", "Rigidity modulus": "82 GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "IVSQ": {"High Spin": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"Low Spin": {"crystal_radius": 0.75, "ionic_radius": 0.61}, "High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"High Spin": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}, "3": {"IV": {"High Spin": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.69, "ionic_radius": 0.55}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}, "VIII": {"High Spin": {"crystal_radius": 0.92, "ionic_radius": 0.78}}}, "4": {"VI": {"": {"crystal_radius": 0.725, "ionic_radius": 0.585}}}, "6": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "80 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.04, "Velocity of sound": "4910 m s<sup>-1</sup>", "Vickers hardness": "608 MN m<sup>-2</sup>", "X": 1.83, "Youngs modulus": "211 GPa", "NMR Quadrupole Moment": {"Fe-57": 160.0}, "Metallic radius": 1.277, "iupac_ordering": 64, "IUPAC ordering": 64, "Ground level": "5D4", "Ionization energies": [7.9024681, 16.19921, 30.651, 54.91, 75.0, 98.985, 124.976, 151.06, 233.6, 262.1, 290.9, 330.8, 361.0, 392.2, 456.2, 489.312, 1262.7, 1357.8, 1460.0, 1575.6, 1687.0, 1798.4, 1950.4, 2045.759, 8828.1879, 9277.6818], "Electron affinity": 0.15323634}, "Fm": {"Atomic mass": 257.0, "Atomic no": 100, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>12</sup>.7s<sup>2</sup>", "Liquid range": "no data K", "Melting point": "about 1800 K", "Mendeleev no": 37, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Fermium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.45, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 21, "IUPAC ordering": 21, "Ground level": "3H6", "Ionization energies": [6.5, 12.4, 23.2, 39.3, 55.0, 74.0, 93.0, 120.0, 136.0, 162.0, 185.0, 209.0, 237.0, 257.0, 276.0, 300.0, 326.0, 351.0, 377.0, 402.0, 430.0, 453.0, 616.0, 647.0, 680.0, 716.0, 749.0, 782.0, 837.0, 871.0, 909.0, 944.0, 1110.0, 1150.0, 1190.0, 1230.0, 1370.0, 1420.0, 1550.0, 1600.0, 1770.0, 1850.0, 1940.0, 2030.0, 2120.0, 2210.0, 2300.0, 2390.0, 2490.0, 2590.0, 2680.0, 2760.0, 2850.0, 2950.0, 3403.0, 3480.0, 3561.0, 3647.0, 3730.0, 3810.0, 3986.0, 4070.0, 4160.0, 4245.0, 4586.0, 4670.0, 4760.0, 4840.0, 5420.0, 5510.0, 5760.0, 5860.0, 9200.0, 9370.0, 9570.0, 9770.0, 9970.0, 10160.0, 10660.0, 10860.0, 11080.0, 11280.0, 11850.0, 12020.0, 12220.0, 12390.0, 14180.0, 14400.0, 14800.0, 15000.0, 30300.0, 30800.0, 31300.0, 31800.0, 38400.0, 39100.0, 40000.0, 40482.2, 158152.5, 160804.0], "Electron affinity": 0.35}, "Fr": {"Atomic mass": 223.0, "Atomic no": 87, "Atomic orbitals": {"1s": -3283.263399, "2p": -542.41424, "2s": -561.73045, "3d": -111.085223, "3p": -128.607136, "3s": -137.959632, "4d": -20.812462, "4f": -10.050648, "4p": -28.648131, "4s": -32.861013, "5d": -2.360991, "5p": -4.97328, "5s": -6.509516, "6p": -0.466197, "6s": -0.841848, "7s": -0.076176}, "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].7s<sup>1</sup>", "Ionic radii": {"1": 1.94}, "Liquid range": "no data K", "Melting point": "maybe about 300 K", "Mendeleev no": 7, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Francium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.94, "ionic_radius": 1.8}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 3.48, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.7, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 6, "IUPAC ordering": 6, "Ground level": "2S1/2", "Ionization energies": [4.0727411, 22.4, 33.5, 39.1, 50.0, 67.0, 80.0, 106.0, 120.0, 179.0, 200.0, 222.1, 245.0, 269.0, 293.0, 324.0, 349.0, 375.0, 400.0, 530.0, 560.0, 590.0, 620.0, 690.0, 720.0, 810.0, 850.0, 910.0, 980.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1380.0, 1460.0, 1530.0, 1600.0, 1670.0, 1740.0, 1810.0, 2119.0, 2182.0, 2247.0, 2317.0, 2384.0, 2450.0, 2564.0, 2631.0, 2706.0, 2774.0, 3049.0, 3115.0, 3190.0, 3257.0, 3556.0, 3635.0, 3828.0, 3907.0, 6365.0, 6516.0, 6678.0, 6849.0, 7013.0, 7172.0, 7500.0, 7670.0, 7850.0, 8020.0, 8500.0, 8640.0, 8800.0, 8950.0, 9890.0, 10070.0, 10420.0, 10590.0, 22330.0, 22730.0, 23170.0, 23570.0, 27060.0, 27590.0, 28260.0, 28683.4, 113817.2, 115859.0], "Electron affinity": 0.486}, "Ga": {"Atomic mass": 69.723, "Atomic no": 31, "Atomic orbitals": {"1s": -370.170639, "2p": -40.093339, "2s": -45.200869, "3d": -0.736204, "3p": -3.584666, "3s": -5.241645, "4p": -0.101634, "4s": -0.328019}, "Atomic radius": 1.3, "Atomic radius calculated": 1.36, "Boiling point": "2477 K", "Brinell hardness": "60 MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "120 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "5904 kg m<sup>-3</sup>", "Electrical resistivity": "about  14 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>1</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.76}, "Liquid range": "2174.09 K", "Melting point": "302.91 K", "Mendeleev no": 81, "Mineral hardness": "1.5", "Molar volume": "11.80 cm<sup>3</sup>", "Name": "Gallium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.61, "ionic_radius": 0.47}}, "V": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "29 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.87, "Velocity of sound": "2740 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.81, "Youngs modulus": "no data GPa", "Metallic radius": 1.35, "iupac_ordering": 79, "IUPAC ordering": 79, "Ground level": "2P\u00b01/2", "Ionization energies": [5.999302, 20.51514, 30.72576, 63.241, 86.01, 112.7, 140.8, 169.9, 211.0, 244.0, 280.0, 319.0, 356.0, 471.2, 508.8, 548.3, 599.8, 640.0, 677.0, 765.7, 807.308, 2010.0, 2129.0, 2258.0, 2391.0, 2543.9, 2683.0, 2868.0, 2984.426, 12696.5575, 13239.489], "Electron affinity": 0.3012011}, "Gd": {"Atomic mass": 157.25, "Atomic no": 64, "Atomic orbitals": {"1s": -1728.625195, "2p": -262.081616, "2s": -275.36313, "3d": -43.754556, "3p": -54.836922, "3s": -60.764408, "4d": -5.531835, "4f": -0.489012, "4p": -9.669866, "4s": -11.986486, "5d": -0.12722, "5p": -0.978749, "5s": -1.608477, "6s": -0.143627}, "Atomic radius": 1.8, "Atomic radius calculated": 2.33, "Boiling point": "3523 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "9.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7901 kg m<sup>-3</sup>", "Electrical resistivity": "131 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>7</sup>.5d<sup>1</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.075}, "Liquid range": "1938 K", "Melting point": "1585 K", "Mendeleev no": 27, "Mineral hardness": "no data", "Molar volume": "19.90 cm<sup>3</sup>", "Name": "Gadolinium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.078, "ionic_radius": 0.938}}, "VII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VIII": {"": {"crystal_radius": 1.193, "ionic_radius": 1.053}}, "IX": {"": {"crystal_radius": 1.247, "ionic_radius": 1.107}}}}, "Superconduction temperature": "1.083 K", "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.34, "Velocity of sound": "2680 m s<sup>-1</sup>", "Vickers hardness": "570 MN m<sup>-2</sup>", "X": 1.2, "Youngs modulus": "55 GPa", "Metallic radius": 1.802, "iupac_ordering": 40, "IUPAC ordering": 40, "Ground level": "9D\u00b02", "Ionization energies": [6.1498, 12.076, 20.54, 44.44, 64.8, 89.0, 106.0, 123.0, 144.0, 165.0, 183.0, 213.0, 246.0, 268.0, 288.0, 319.0, 352.0, 384.4, 565.0, 601.0, 639.0, 680.0, 719.0, 761.0, 810.0, 851.0, 895.0, 937.0, 1100.0, 1142.0, 1189.0, 1233.0, 1321.0, 1368.0, 1481.0, 1532.3, 2621.0, 2720.0, 2827.0, 2941.0, 3050.0, 3160.0, 3312.0, 3424.0, 3546.0, 3660.0, 3980.0, 4080.0, 4191.0, 4294.0, 4578.0, 4693.0, 4914.0, 5025.0, 11273.0, 11552.0, 11861.0, 12147.0, 13183.0, 13521.0, 13943.0, 14224.57, 57783.9, 59065.53], "Electron affinity": 0.137}, "Ge": {"Atomic mass": 72.64, "Atomic no": 32, "Atomic orbitals": {"1s": -396.292991, "2p": -43.720129, "2s": -49.055282, "3d": -1.117316, "3p": -4.194822, "3s": -5.961472, "4p": -0.149882, "4s": -0.426523}, "Atomic radius": 1.25, "Atomic radius calculated": 1.25, "Boiling point": "3093 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "5323 kg m<sup>-3</sup>", "Electrical resistivity": "about 50000 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 0.87, "4": 0.67}, "Liquid range": "1881.6 K", "Melting point": "1211.4 K", "Mendeleev no": 84, "Mineral hardness": "6.0", "Molar volume": "13.63 cm<sup>3</sup>", "Name": "Germanium", "Oxidation states": [-4, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "60 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.11, "Velocity of sound": "5400 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.01, "Youngs modulus": "no data GPa", "Metallic radius": 1.39, "iupac_ordering": 84, "IUPAC ordering": 84, "Ground level": "3P0", "Ionization energies": [7.899435, 15.93461, 34.0576, 45.7155, 90.5, 115.9, 144.9, 176.4, 212.5, 252.1, 286.0, 326.0, 367.0, 407.0, 527.9, 567.3, 609.1, 662.8, 706.7, 744.0, 837.1, 880.44, 2180.1, 2304.0, 2439.0, 2575.0, 2737.1, 2881.9, 3074.0, 3194.293, 13557.4208, 14119.43], "Electron affinity": 1.232676413}, "H": {"Atomic mass": 1.00794, "Atomic mass no": 1, "Atomic no": 1, "Atomic orbitals": {"1s": -0.233471}, "Atomic radius": 0.25, "Atomic radius calculated": 0.53, "Boiling point": "20.28 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1, 1], "Critical temperature": "33 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "1s<sup>1</sup>", "ICSD oxidation states": [1, -1], "Is named isotope": false, "Liquid range": "6.27 K", "Melting point": "14.01 K", "Mendeleev no": 103, "Mineral hardness": "no data", "Molar volume": "11.42 cm<sup>3</sup>", "Name": "Hydrogen", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000132 (gas; liquid 1.12)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"I": {"": {"crystal_radius": -0.24, "ionic_radius": -0.38}}, "II": {"": {"crystal_radius": -0.04, "ionic_radius": -0.18}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.1805 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.1, "Velocity of sound": "1270 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"H-2": 2.86}, "Metallic radius": "no data", "iupac_ordering": 92, "IUPAC ordering": 92, "Ground level": "2S1/2", "Ionization energies": [13.598434599702], "Electron affinity": 0.754598}, "He": {"Atomic mass": 4.002602, "Atomic no": 2, "Atomic orbitals": {"1s": -0.570425}, "Atomic radius": "no data", "Atomic radius calculated": 0.31, "Boiling point": "4.22 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "5.19 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "1s<sup>2</sup>", "Liquid range": "3.27 K", "Max oxidation state": 0.0, "Melting point": "0.95 K", "Mendeleev no": 1, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "21.0 cm<sup>3</sup>", "Name": "Helium", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000035 (gas; liquid 1.028)(no units)", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.1513 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.4, "Velocity of sound": "970 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 5, "IUPAC ordering": 5, "Ground level": "1S0", "Ionization energies": [24.587389011, 54.417765486], "Electron affinity": -0.52}, "Hf": {"Atomic mass": 178.49, "Atomic no": 72, "Atomic orbitals": {"1s": -2210.65199, "2p": -345.687023, "2s": -361.006527, "3d": -61.231443, "3p": -74.452656, "3s": -81.522812, "4d": -7.676638, "4f": -0.871574, "4p": -12.971211, "4s": -15.883625, "5d": -0.143805, "5p": -1.246441, "5s": -2.049828, "6s": -0.166465}, "Atomic radius": 1.55, "Atomic radius calculated": 2.08, "Boiling point": "4876 K", "Brinell hardness": "1700 MN m<sup>-2</sup>", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "5.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "13310 kg m<sup>-3</sup>", "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>.6s<sup>2</sup>", "ICSD oxidation states": [4], "Ionic radii": {"4": 0.85}, "Liquid range": "2370 K", "Melting point": "2506 K", "Mendeleev no": 50, "Mineral hardness": "5.5", "Molar volume": "13.44 cm<sup>3</sup>", "Name": "Hafnium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.37", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "30 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}, "VII": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 0.97, "ionic_radius": 0.83}}}}, "Superconduction temperature": "0.128 K", "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.23, "Velocity of sound": "3010 m s<sup>-1</sup>", "Vickers hardness": "1760 MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "78 GPa", "Metallic radius": 1.58, "iupac_ordering": 50, "IUPAC ordering": 50, "Ground level": "3F2", "Ionization energies": [6.82507, 14.61, 22.55, 33.37, 68.37, 98.0, 118.0, 137.0, 157.0, 187.0, 209.0, 230.0, 270.0, 310.0, 334.0, 359.0, 399.0, 440.0, 481.0, 520.0, 570.0, 610.0, 650.0, 690.0, 730.0, 772.0, 1002.0, 1047.0, 1094.0, 1146.0, 1195.0, 1245.0, 1311.0, 1362.0, 1417.0, 1467.0, 1669.0, 1719.0, 1776.0, 1827.0, 1963.0, 2022.0, 2159.0, 2218.9, 3741.0, 3858.0, 3984.0, 4118.0, 4246.0, 4372.0, 4573.0, 4703.0, 4846.0, 4980.0, 5350.0, 5468.0, 5595.0, 5713.0, 6149.0, 6284.0, 6545.0, 6674.0, 14678.0, 14999.0, 15351.0, 15680.0, 17280.0, 17680.0, 18180.0, 18502.32, 74565.93, 76077.8], "Electron affinity": 0.17807}, "Hg": {"Atomic mass": 200.59, "Atomic no": 80, "Atomic orbitals": {"1s": -2755.022637, "2p": -443.848676, "2s": -461.27864, "3d": -84.845492, "3p": -100.328031, "3s": -108.597921, "4d": -13.019221, "4f": -4.110291, "4p": -19.636187, "4s": -23.222921, "5d": -0.452552, "5p": -2.261975, "5s": -3.423486, "6s": -0.205137}, "Atomic radius": 1.5, "Atomic radius calculated": 1.71, "Boiling point": "629.88 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "25 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1, 2], "Critical temperature": "1750 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "96 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>", "ICSD oxidation states": [1, 2], "Ionic radii": {"1": 1.33, "2": 1.16}, "Liquid range": "395.56 K", "Melting point": "234.32 K", "Mendeleev no": 74, "Mineral hardness": "1.5", "Molar volume": "14.09 cm<sup>3</sup>", "Name": "Mercury", "Oxidation states": [1, 2, 4], "Poissons ratio": "no data", "Reflectivity": "73 %", "Refractive index": "1.000933", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"III": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}}, "2": {"II": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "IV": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}}, "Superconduction temperature": "3.95 K", "Thermal conductivity": "8.3 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.23, "Velocity of sound": "1407 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.0, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Hg-201": 387.6}, "Metallic radius": 1.51, "iupac_ordering": 74, "IUPAC ordering": 74, "Ground level": "1S0", "Ionization energies": [10.437504, 18.75688, 34.49, 48.55, 61.2, 76.6, 93.0, 113.9, 134.0, 153.0, 173.0, 192.7, 276.9, 307.0, 332.0, 357.0, 402.0, 429.0, 477.0, 530.0, 560.0, 590.0, 650.0, 710.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1050.0, 1110.0, 1160.0, 1220.0, 1280.0, 1549.0, 1603.0, 1661.0, 1723.0, 1780.0, 1839.0, 1928.0, 1989.0, 2052.0, 2113.0, 2354.0, 2412.0, 2478.0, 2539.0, 2745.0, 2815.0, 2981.0, 3049.9, 5055.0, 5191.0, 5335.0, 5490.0, 5636.0, 5780.0, 6041.0, 6192.0, 6356.0, 6508.0, 6933.0, 7066.0, 7211.0, 7350.0, 8010.0, 8160.0, 8470.0, 8620.0, 18550.0, 18910.0, 19310.0, 19680.0, 22120.0, 22580.0, 23170.0, 23544.1, 94124.7, 95897.7], "Electron affinity": -0.52}, "Ho": {"Atomic mass": 164.93032, "Atomic no": 67, "Atomic orbitals": {"1s": -1902.051908, "2p": -291.700994, "2s": -305.739294, "3d": -49.565996, "3p": -61.436304, "3s": -67.785492, "4d": -5.906195, "4f": -0.272677, "4p": -10.455303, "4s": -12.985498, "5p": -0.919463, "5s": -1.582088, "6s": -0.133845}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "2993 K", "Brinell hardness": "746 MN m<sup>-2</sup>", "Bulk modulus": "40 GPa", "Coefficient of linear thermal expansion": "11.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8795 kg m<sup>-3</sup>", "Electrical resistivity": "81.4 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>11</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.041}, "Liquid range": "1259 K", "Melting point": "1734 K", "Mendeleev no": 23, "Mineral hardness": "no data", "Molar volume": "18.74 cm<sup>3</sup>", "Name": "Holmium", "Oxidation states": [3], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.041, "ionic_radius": 0.901}}, "VIII": {"": {"crystal_radius": 1.155, "ionic_radius": 1.015}}, "IX": {"": {"crystal_radius": 1.212, "ionic_radius": 1.072}}, "X": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.3, "Velocity of sound": "2760 m s<sup>-1</sup>", "Vickers hardness": "481 MN m<sup>-2</sup>", "X": 1.23, "Youngs modulus": "65 GPa", "Metallic radius": 1.765, "iupac_ordering": 37, "IUPAC ordering": 37, "Ground level": "4I\u00b015/2", "Ionization energies": [6.0215, 11.781, 22.79, 42.52, 63.9, 95.0, 112.0, 129.0, 155.0, 173.0, 197.0, 229.0, 263.0, 284.0, 305.0, 340.0, 373.0, 408.0, 441.0, 475.0, 510.0, 715.0, 755.0, 797.0, 842.0, 885.0, 929.0, 985.0, 1029.0, 1077.0, 1122.0, 1300.0, 1346.0, 1395.0, 1443.0, 1545.0, 1598.0, 1719.0, 1773.6, 3018.0, 3125.0, 3238.0, 3359.0, 3476.0, 3592.0, 3760.0, 3880.0, 4009.0, 4131.0, 4469.0, 4576.0, 4693.0, 4802.0, 5135.0, 5258.0, 5494.0, 5611.0, 12495.0, 12790.0, 13116.0, 13417.0, 14639.0, 14998.0, 15448.0, 15745.77, 63772.43, 65136.8], "Electron affinity": 0.338}, "I": {"Atomic mass": 126.90447, "Atomic no": 53, "Atomic orbitals": {"1s": -1161.787047, "2p": -164.603788, "2s": -175.073804, "3d": -22.600693, "3p": -30.831092, "3s": -35.243351, "4d": -1.938179, "4p": -4.572522, "4s": -6.115811, "5p": -0.267904, "5s": -0.596339}, "Atomic radius": 1.4, "Atomic radius calculated": 1.15, "Boiling point": "457.4 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-1, 1, 3, 5, 7], "Critical temperature": "819 K", "Density of solid": "4940 kg m<sup>-3</sup>", "Electrical resistivity": "&gt; 10<sup>15</sup>10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>5</sup>", "ICSD oxidation states": [5, -1], "Ionic radii": {"-1": 2.06, "5": 1.09, "7": 0.67}, "Liquid range": "70.55 K", "Melting point": "386.85 K", "Mendeleev no": 97, "Mineral hardness": "no data", "Molar volume": "25.72 cm<sup>3</sup>", "Name": "Iodine", "Oxidation states": [-1, 1, 3, 5, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"-1": {"VI": {"": {"crystal_radius": 2.06, "ionic_radius": 2.2}}}, "5": {"IIIPY": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}, "VI": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}, "7": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.449 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.98, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.66, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"I-127": -696.12, "I-129": -604.1}, "Metallic radius": "no data", "iupac_ordering": 99, "IUPAC ordering": 99, "Ground level": "2P\u00b03/2", "Ionization energies": [10.45126, 19.13126, 29.57, 40.357, 51.52, 74.4, 87.61, 150.81, 171.0, 197.0, 220.9, 247.0, 279.0, 307.0, 335.0, 365.0, 393.0, 505.0, 535.0, 569.0, 601.0, 649.0, 683.0, 762.0, 800.8, 1397.0, 1472.0, 1553.0, 1639.0, 1720.0, 1812.0, 1911.0, 1999.0, 2093.0, 2181.0, 2431.0, 2510.0, 2598.0, 2680.0, 2836.0, 2926.0, 3096.0, 3185.5, 7337.0, 7563.0, 7811.0, 8044.0, 8601.0, 8867.0, 9196.0, 9421.1, 38716.996, 39721.41], "Electron affinity": 3.05905238}, "In": {"Atomic mass": 114.818, "Atomic no": 49, "Atomic orbitals": {"1s": -983.647445, "2p": -134.628845, "2s": -144.078357, "3d": -16.139823, "3p": -23.345778, "3s": -27.2206, "4d": -0.730481, "4p": -2.795832, "4s": -4.062639, "5p": -0.101782, "5s": -0.290497}, "Atomic radius": 1.55, "Atomic radius calculated": 1.56, "Boiling point": "2345 K", "Brinell hardness": "8.83 MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "32.1 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7310 kg m<sup>-3</sup>", "Electrical resistivity": "8 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>1</sup>", "ICSD oxidation states": [1, 2, 3], "Ionic radii": {"3": 0.94}, "Liquid range": "1915.25 K", "Melting point": "429.75 K", "Mendeleev no": 79, "Mineral hardness": "1.2", "Molar volume": "15.76 cm<sup>3</sup>", "Name": "Indium", "Oxidation states": [1, 2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"IV": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "3.41 K", "Thermal conductivity": "82 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.93, "Velocity of sound": "1215 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.78, "Youngs modulus": "11 GPa", "NMR Quadrupole Moment": {"In-113": 759.8, "In-115": 770.8}, "Metallic radius": 1.67, "iupac_ordering": 78, "IUPAC ordering": 78, "Ground level": "2P\u00b01/2", "Ionization energies": [5.7863557, 18.87041, 28.04415, 55.45, 69.3, 90.0, 109.0, 130.1, 156.0, 178.0, 201.0, 226.0, 249.0, 341.0, 368.0, 396.0, 425.0, 462.0, 497.1, 560.0, 593.38, 1043.0, 1109.0, 1181.0, 1255.0, 1328.0, 1413.0, 1496.0, 1575.0, 1659.0, 1738.0, 1961.0, 2028.5, 2111.0, 2207.0, 2317.0, 2373.0, 2555.0, 2628.77, 6126.0, 6331.0, 6554.0, 6770.0, 7196.0, 7442.0, 7754.0, 7953.14, 32837.592, 33750.31], "Electron affinity": 0.383926}, "Ir": {"Atomic mass": 192.217, "Atomic no": 77, "Atomic orbitals": {"1s": -2543.761342, "2p": -405.526834, "2s": -422.159424, "3d": -75.485027, "3p": -90.108427, "3s": -97.923081, "4d": -10.856593, "4f": -2.738339, "4p": -16.966578, "4s": -20.29429, "5d": -0.335189, "5p": -1.883349, "5s": -2.909174, "6s": -0.195511}, "Atomic radius": 1.35, "Atomic radius calculated": 1.8, "Boiling point": "4701 K", "Brinell hardness": "1670 MN m<sup>-2</sup>", "Bulk modulus": "320 GPa", "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "22650 kg m<sup>-3</sup>", "Electrical resistivity": "4.7 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>7</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.82, "4": 0.765, "5": 0.71}, "Liquid range": "1962 K", "Melting point": "2739 K", "Mendeleev no": 66, "Mineral hardness": "6.5", "Molar volume": "8.52 cm<sup>3</sup>", "Name": "Iridium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "210 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "0.11 K", "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.13, "Velocity of sound": "4825 m s<sup>-1</sup>", "Vickers hardness": "1760 MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "528 GPa", "Metallic radius": 1.357, "iupac_ordering": 65, "IUPAC ordering": 65, "Ground level": "4F9/2", "Ionization energies": [8.96702, 17.0, 28.0, 40.0, 57.0, 72.0, 89.0, 105.0, 122.7, 194.8, 217.0, 240.0, 264.0, 303.0, 329.0, 356.0, 407.0, 445.0, 472.0, 510.0, 560.0, 610.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 980.0, 1030.0, 1080.0, 1331.0, 1381.0, 1436.0, 1493.0, 1548.0, 1603.0, 1684.0, 1739.0, 1801.0, 1857.0, 2083.0, 2139.0, 2201.0, 2258.0, 2435.0, 2500.0, 2656.0, 2720.4, 4540.0, 4668.0, 4806.0, 4952.0, 5092.0, 5229.0, 5466.0, 5609.0, 5765.0, 5910.0, 6315.0, 6441.0, 6580.0, 6708.0, 7274.0, 7421.0, 7710.0, 7850.0, 17040.0, 17390.0, 17770.0, 18120.0, 20210.0, 20650.0, 21200.0, 21556.6, 86438.9, 88113.3], "Electron affinity": 1.5643615}, "K": {"Atomic mass": 39.0983, "Atomic no": 19, "Atomic orbitals": {"1s": -128.414957, "2p": -10.283851, "2s": -12.839001, "3p": -0.693776, "3s": -1.281897, "4s": -0.088815}, "Atomic radius": 2.2, "Atomic radius calculated": 2.43, "Boiling point": "1032 K", "Brinell hardness": "0.363 MN m<sup>-2</sup>", "Bulk modulus": "3.1 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "2223 K", "Density of solid": "856 kg m<sup>-3</sup>", "Electrical resistivity": "7.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].4s<sup>1</sup>", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.52}, "Liquid range": "695.47 K", "Melting point": "336.53 K", "Mendeleev no": 10, "Mineral hardness": "0.4", "Molar volume": "45.94 cm<sup>3</sup>", "Name": "Potassium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "1.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.51, "ionic_radius": 1.37}}, "VI": {"": {"crystal_radius": 1.52, "ionic_radius": 1.38}}, "VII": {"": {"crystal_radius": 1.6, "ionic_radius": 1.46}}, "VIII": {"": {"crystal_radius": 1.65, "ionic_radius": 1.51}}, "IX": {"": {"crystal_radius": 1.69, "ionic_radius": 1.55}}, "X": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.78, "ionic_radius": 1.64}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.75, "Velocity of sound": "2000 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.82, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"K-39": 58.5, "K-40": -73.0, "K-41": 71.1}, "Metallic radius": 2.381, "iupac_ordering": 9, "IUPAC ordering": 9, "Ground level": "2S1/2", "Ionization energies": [4.34066373, 31.625, 45.8031, 60.917, 82.66, 99.44, 117.56, 154.87, 175.8174, 503.67, 565.6, 631.1, 714.7, 786.3, 860.92, 967.7, 1034.542, 4610.87018, 4934.0484], "Electron affinity": 0.50145913}, "Kr": {"Atomic mass": 83.798, "Atomic no": 36, "Atomic orbitals": {"1s": -509.982989, "2p": -60.017328, "2s": -66.285953, "3d": -3.074109, "3p": -7.086634, "3s": -9.315192, "4p": -0.34634, "4s": -0.820574}, "Atomic radius": "no data", "Atomic radius calculated": 0.88, "Boiling point": "119.93 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "209.4 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>", "Liquid range": "4.14 K", "Max oxidation state": 0.0, "Melting point": "115.79 K", "Mendeleev no": 4, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "27.99 cm<sup>3</sup>", "Name": "Krypton", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000427", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00943 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.02, "Velocity of sound": "1120 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 3.0, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 2, "IUPAC ordering": 2, "Ground level": "1S0", "Ionization energies": [13.9996055, 24.35984, 35.838, 50.85, 64.69, 78.49, 109.13, 125.802, 233.0, 268.0, 308.0, 350.0, 391.0, 446.0, 492.0, 540.0, 591.0, 640.0, 785.0, 831.6, 882.8, 945.0, 999.0, 1042.0, 1155.0, 1205.23, 2928.9, 3072.0, 3228.0, 3380.0, 3584.0, 3752.0, 3971.0, 4109.083, 17296.421, 17936.209], "Electron affinity": -1.02}, "La": {"Atomic mass": 138.90547, "Atomic no": 57, "Atomic orbitals": {"1s": -1355.622446, "2p": -198.325243, "2s": -209.831151, "3d": -30.626696, "3p": -39.895838, "3s": -44.856283, "4d": -3.95801, "4p": -7.167724, "4s": -9.000543, "5d": -0.141085, "5p": -0.824498, "5s": -1.324936, "6s": -0.132233}, "Atomic radius": 1.95, "Atomic radius calculated": "no data", "Boiling point": "3743 K", "Brinell hardness": "363 MN m<sup>-2</sup>", "Bulk modulus": "28 GPa", "Coefficient of linear thermal expansion": "12.1 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6146 kg m<sup>-3</sup>", "Electrical resistivity": "61.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].5d<sup>1</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 1.172}, "Liquid range": "2550 K", "Melting point": "1193 K", "Mendeleev no": 33, "Mineral hardness": "2.5", "Molar volume": "22.39 cm<sup>3</sup>", "Name": "Lanthanum", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "14 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}, "VII": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}, "VIII": {"": {"crystal_radius": 1.3, "ionic_radius": 1.16}}, "IX": {"": {"crystal_radius": 1.356, "ionic_radius": 1.216}}, "X": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "XII": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}}}, "Superconduction temperature": "6.00 K", "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.43, "Velocity of sound": "2475 m s<sup>-1</sup>", "Vickers hardness": "491 MN m<sup>-2</sup>", "X": 1.1, "Youngs modulus": "37 GPa", "NMR Quadrupole Moment": {"La-139": 200.6}, "Metallic radius": 1.877, "iupac_ordering": 47, "IUPAC ordering": 47, "Ground level": "2D3/2", "Ionization energies": [5.5769, 11.18496, 19.1773, 49.95, 61.6, 74.0, 88.0, 105.0, 119.0, 151.4, 168.77, 275.0, 303.0, 332.0, 364.0, 393.0, 431.0, 464.0, 498.0, 533.0, 566.0, 696.0, 731.0, 770.0, 806.0, 865.0, 906.0, 995.0, 1039.09, 1800.0, 1884.0, 1974.0, 2069.0, 2162.0, 2259.0, 2377.0, 2473.0, 2577.0, 2674.0, 2950.0, 3036.0, 3133.0, 3222.0, 3416.0, 3515.0, 3704.0, 3800.0, 8669.0, 8914.0, 9184.0, 9437.0, 10136.0, 10426.0, 10789.0, 11033.4, 45144.996, 46245.6], "Electron affinity": 0.5575462}, "Li": {"Atomic mass": 6.941, "Atomic no": 3, "Atomic orbitals": {"1s": -1.878564, "2s": -0.10554}, "Atomic radius": 1.45, "Atomic radius calculated": 1.67, "Boiling point": "1615 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "46 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "3223 K", "Density of solid": "535 kg m<sup>-3</sup>", "Electrical resistivity": "9.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>1</sup>", "ICSD oxidation states": [1], "Ionic radii": {"1": 0.9}, "Liquid range": "1161.31 K", "Melting point": "453.69 K", "Mendeleev no": 12, "Mineral hardness": "0.6", "Molar volume": "13.02 cm<sup>3</sup>", "Name": "Lithium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "4.2 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.06, "ionic_radius": 0.92}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "85 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.82, "Velocity of sound": "6000 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.98, "Youngs modulus": "4.9 GPa", "NMR Quadrupole Moment": {"Li-6": -0.808, "Li-7": -40.1}, "Metallic radius": 1.52, "iupac_ordering": 11, "IUPAC ordering": 11, "Ground level": "2S1/2", "Ionization energies": [5.391714996, 75.640097, 122.45435914], "Electron affinity": 0.61804922}, "Lr": {"Atomic mass": 262.0, "Atomic no": 103, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>.7p<sup>1</sup> (tentative)", "Liquid range": "no data K", "Melting point": "about 1900 K", "Mendeleev no": 34, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Lawrencium", "Oxidation states": [3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": "no data", "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 18, "IUPAC ordering": 18, "Ground level": "2P\u00b01/2", "Ionization energies": [4.96, 14.54, 21.8, 43.6, 56.0, 80.0, 96.0, 121.0, 143.0, 165.0, 197.0, 216.0, 244.0, 269.0, 290.0, 322.0, 344.0, 374.0, 403.0, 431.0, 459.0, 487.0, 510.0, 540.0, 560.0, 745.0, 779.0, 814.0, 852.0, 888.0, 922.0, 985.0, 1020.0, 1061.0, 1098.0, 1280.0, 1320.0, 1360.0, 1410.0, 1570.0, 1620.0, 1760.0, 1810.0, 2010.0, 2100.0, 2190.0, 2290.0, 2380.0, 2470.0, 2570.0, 2670.0, 2780.0, 2860.0, 2960.0, 3060.0, 3150.0, 3250.0, 3741.0, 3821.0, 3906.0, 3996.0, 4082.0, 4165.0, 4360.0, 4448.0, 4540.0, 4630.0, 4990.0, 5070.0, 5160.0, 5250.0, 5920.0, 6030.0, 6290.0, 6390.0, 9920.0, 10110.0, 10310.0, 10520.0, 10720.0, 10920.0, 11470.0, 11680.0, 11910.0, 12120.0, 12710.0, 12890.0, 13090.0, 13300.0, 15300.0, 15600.0, 16000.0, 16200.0, 32400.0, 32900.0, 33400.0, 33900.0, 41600.0, 42300.0, 43200.0, 43759.0, null, 172930.0], "Electron affinity": -0.31}, "Lu": {"Atomic mass": 174.967, "Atomic no": 71, "Atomic orbitals": {"1s": -2146.885351, "2p": -334.330902, "2s": -349.390492, "3d": -58.592982, "3p": -71.538779, "3s": -78.462398, "4d": -7.113364, "4f": -0.568096, "4p": -12.250904, "4s": -15.08337, "5d": -0.103686, "5p": -1.111991, "5s": -1.872086, "6s": -0.155112}, "Atomic radius": 1.75, "Atomic radius calculated": 2.17, "Boiling point": "3675 K", "Brinell hardness": "893 MN m<sup>-2</sup>", "Bulk modulus": "48 GPa", "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9841 kg m<sup>-3</sup>", "Electrical resistivity": "58 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>1</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.001}, "Liquid range": "1750 K", "Melting point": "1925 K", "Mendeleev no": 20, "Mineral hardness": "no data", "Molar volume": "17.78 cm<sup>3</sup>", "Name": "Lutetium", "Oxidation states": [3], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "27 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.001, "ionic_radius": 0.861}}, "VIII": {"": {"crystal_radius": 1.117, "ionic_radius": 0.977}}, "IX": {"": {"crystal_radius": 1.172, "ionic_radius": 1.032}}}}, "Superconduction temperature": "0.022 K", "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.24, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "1160 MN m<sup>-2</sup>", "X": 1.27, "Youngs modulus": "69 GPa", "Metallic radius": 1.735, "iupac_ordering": 33, "IUPAC ordering": 33, "Ground level": "2D3/2", "Ionization energies": [5.425871, 14.13, 20.9594, 45.249, 66.8, 98.0, 117.0, 136.0, 159.0, 185.0, 205.0, 238.0, 276.0, 305.0, 328.0, 361.0, 399.0, 438.0, 476.0, 520.0, 560.0, 600.0, 630.0, 670.0, 713.0, 941.0, 985.0, 1032.0, 1081.0, 1130.0, 1178.0, 1242.0, 1292.0, 1345.0, 1395.0, 1591.0, 1641.0, 1696.0, 1747.0, 1875.0, 1933.0, 2067.0, 2125.5, 3590.0, 3706.0, 3828.0, 3960.0, 4086.0, 4211.0, 4403.0, 4532.0, 4673.0, 4803.0, 5168.0, 5282.0, 5408.0, 5525.0, 5937.0, 6070.0, 6326.0, 6452.0, 14228.0, 14542.0, 14890.0, 15211.0, 16730.0, 17120.0, 17610.0, 17928.05, 72322.91, 73804.8], "Electron affinity": 0.23887}, "Md": {"Atomic mass": 258.0, "Atomic no": 101, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>13</sup>.7s<sup>2</sup>", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 36, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Mendelevium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.46, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 20, "IUPAC ordering": 20, "Ground level": "2F\u00b07/2", "Ionization energies": [6.58, 12.4, 24.3, 40.0, 54.1, 76.0, 96.0, 115.1, 143.9, 162.0, 187.0, 215.0, 240.0, 260.0, 282.0, 307.0, 334.0, 360.0, 386.0, 412.0, 438.0, 462.0, 486.0, 659.0, 690.0, 723.0, 760.0, 794.0, 828.0, 885.0, 920.0, 958.0, 994.0, 1160.0, 1210.0, 1250.0, 1290.0, 1430.0, 1480.0, 1620.0, 1660.0, 1840.0, 1930.0, 2020.0, 2110.0, 2200.0, 2290.0, 2390.0, 2480.0, 2580.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3513.0, 3592.0, 3675.0, 3762.0, 3845.0, 3926.0, 4109.0, 4194.0, 4286.0, 4371.0, 4720.0, 4800.0, 4890.0, 4970.0, 5580.0, 5680.0, 5930.0, 6030.0, 9430.0, 9620.0, 9810.0, 10020.0, 10220.0, 10410.0, 10930.0, 11130.0, 11350.0, 11560.0, 12130.0, 12310.0, 12500.0, 12680.0, 14560.0, 14800.0, 15200.0, 15400.0, 31000.0, 31500.0, 32000.0, 32500.0, 39500.0, 40100.0, 41000.0, 41548.0, null, 164764.0], "Electron affinity": 0.98}, "Mg": {"Atomic mass": 24.305, "Atomic no": 12, "Atomic orbitals": {"1s": -45.973167, "2p": -1.71897, "2s": -2.903746, "3s": -0.175427}, "Atomic radius": 1.5, "Atomic radius calculated": 1.45, "Boiling point": "1363 K", "Brinell hardness": "260 MN m<sup>-2</sup>", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "1738 kg m<sup>-3</sup>", "Electrical resistivity": "4.4 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.86}, "Liquid range": "440 K", "Melting point": "923 K", "Mendeleev no": 73, "Mineral hardness": "2.5", "Molar volume": "14.00 cm<sup>3</sup>", "Name": "Magnesium", "Oxidation states": [1, 2], "Poissons ratio": "0.29", "Reflectivity": "74 %", "Refractive index": "no data", "Rigidity modulus": "17 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VIII": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "160 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.73, "Velocity of sound": "4602 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.31, "Youngs modulus": "45 GPa", "NMR Quadrupole Moment": {"Mg-25": 199.4}, "Metallic radius": 1.6, "iupac_ordering": 16, "IUPAC ordering": 16, "Ground level": "1S0", "Ionization energies": [7.646236, 15.035271, 80.1436, 109.2654, 141.33, 186.76, 225.02, 265.924, 327.99, 367.489, 1761.80488, 1962.66366], "Electron affinity": -0.42}, "Mn": {"Atomic mass": 54.938045, "Atomic no": 25, "Atomic orbitals": {"1s": -233.696912, "2p": -23.066297, "2s": -26.866646, "3d": -0.26654, "3p": -1.99145, "3s": -3.076637, "4s": -0.191136}, "Atomic radius": 1.4, "Atomic radius calculated": 1.61, "Boiling point": "2334 K", "Brinell hardness": "196 MN m<sup>-2</sup>", "Bulk modulus": "120 GPa", "Coefficient of linear thermal expansion": "21.7 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 4, 7], "Critical temperature": "no data K", "Density of solid": "7470 kg m<sup>-3</sup>", "Electrical resistivity": "144 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2, 3, 4, 7], "Ionic radii": {"2": 0.97, "3": 0.785, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Ionic radii hs": {"2": 0.97, "3": 0.785}, "Ionic radii ls": {"2": 0.81, "3": 0.72, "4": 0.67, "5": 0.47, "6": 0.395, "7": 0.6}, "Liquid range": "815 K", "Melting point": "1519 K", "Mendeleev no": 60, "Mineral hardness": "6.0", "Molar volume": "7.35 cm<sup>3</sup>", "Name": "Manganese", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"IV": {"High Spin": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "V": {"High Spin": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"Low Spin": {"crystal_radius": 0.81, "ionic_radius": 0.67}, "High Spin": {"crystal_radius": 0.97, "ionic_radius": 0.83}}, "VII": {"High Spin": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "3": {"V": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VI": {"Low Spin": {"crystal_radius": 0.72, "ionic_radius": 0.58}, "High Spin": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "4": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}, "5": {"IV": {"": {"crystal_radius": 0.47, "ionic_radius": 0.33}}}, "6": {"IV": {"": {"crystal_radius": 0.395, "ionic_radius": 0.255}}}, "7": {"IV": {"": {"crystal_radius": 0.39, "ionic_radius": 0.25}}, "VI": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "7.8 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.05, "Velocity of sound": "5150 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.55, "Youngs modulus": "198 GPa", "NMR Quadrupole Moment": {"Mn-55": 330.1}, "Metallic radius": 1.292, "iupac_ordering": 61, "IUPAC ordering": 61, "Ground level": "6S5/2", "Ionization energies": [7.434038, 15.63999, 33.668, 51.21, 72.41, 95.604, 119.203, 195.5, 221.89, 248.6, 286.1, 314.4, 343.6, 402.95, 435.172, 1133.7, 1224.1, 1320.3, 1430.9, 1537.2, 1643.2, 1788.7, 1879.873, 8140.7872, 8571.9488], "Electron affinity": -0.52}, "Mo": {"Atomic mass": 95.94, "Atomic no": 42, "Atomic orbitals": {"1s": -709.232119, "2p": -90.791541, "2s": -98.503638, "3d": -8.257721, "3p": -13.71481, "3s": -16.681545, "4d": -0.153347, "4p": -1.39005, "4s": -2.234824, "5s": -0.14788}, "Atomic radius": 1.45, "Atomic radius calculated": 1.9, "Boiling point": "4912 K", "Brinell hardness": "1500 MN m<sup>-2</sup>", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "4.8 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "10280 kg m<sup>-3</sup>", "Electrical resistivity": "5.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>1</sup>", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.83, "4": 0.79, "5": 0.75, "6": 0.73}, "Liquid range": "2016 K", "Melting point": "2896 K", "Mendeleev no": 56, "Mineral hardness": "5.5", "Molar volume": "9.38 cm<sup>3</sup>", "Name": "Molybdenum", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.31", "Reflectivity": "58 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "4": {"VI": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}}, "5": {"IV": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.75, "ionic_radius": 0.61}}}, "6": {"IV": {"": {"crystal_radius": 0.55, "ionic_radius": 0.41}}, "V": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}, "VI": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "VII": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}}}, "Superconduction temperature": "0.915 K", "Thermal conductivity": "139 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.17, "Velocity of sound": "6190 m s<sup>-1</sup>", "Vickers hardness": "1530 MN m<sup>-2</sup>", "X": 2.16, "Youngs modulus": "329 GPa", "Metallic radius": 1.402, "iupac_ordering": 57, "IUPAC ordering": 57, "Ground level": "7S3", "Ionization energies": [7.09243, 16.16, 27.13, 40.33, 54.417, 68.82704, 125.638, 143.6, 164.12, 186.3, 209.3, 230.28, 279.1, 302.6, 544.0, 591.0, 646.0, 702.0, 758.0, 829.0, 890.0, 953.0, 1019.0, 1082.0, 1263.0, 1319.6, 1385.1, 1462.0, 1537.0, 1587.0, 1730.1, 1790.93, 4259.0, 4430.0, 4618.0, 4800.0, 5084.0, 5287.0, 5548.0, 5713.194, 23810.654, 24572.156], "Electron affinity": 0.74733}, "N": {"Atomic mass": 14.0067, "Atomic no": 7, "Atomic orbitals": {"1s": -14.011501, "2p": -0.266297, "2s": -0.676151}, "Atomic radius": 0.65, "Atomic radius calculated": 0.56, "Boiling point": "77.36 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-3, 3, 5], "Critical temperature": "126.2 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>3</sup>", "ICSD oxidation states": [1, 3, 5, -1, -3, -2], "Ionic radii": {"-3": 1.32, "3": 0.3, "5": 0.27}, "Liquid range": "14.31 K", "Melting point": "63.05 K", "Mendeleev no": 100, "Mineral hardness": "no data", "Molar volume": "13.54 cm<sup>3</sup>", "Name": "Nitrogen", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000298 (gas; liquid 1.197)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-3": {"IV": {"": {"crystal_radius": 1.32, "ionic_radius": 1.46}}}, "3": {"VI": {"": {"crystal_radius": 0.3, "ionic_radius": 0.16}}}, "5": {"III": {"": {"crystal_radius": 0.044, "ionic_radius": -0.104}}, "VI": {"": {"crystal_radius": 0.27, "ionic_radius": 0.13}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02583 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.55, "Velocity of sound": "333.6 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 3.04, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"N-14": 20.44}, "Metallic radius": "no data", "iupac_ordering": 91, "IUPAC ordering": 91, "Ground level": "4S\u00b03/2", "Ionization energies": [14.53413, 29.60125, 47.4453, 77.4735, 97.8901, 552.06733, 667.046121], "Electron affinity": -0.07}, "Na": {"Atomic mass": 22.98976928, "Atomic no": 11, "Atomic orbitals": {"1s": -37.719975, "2p": -1.060636, "2s": -2.063401, "3s": -0.103415}, "Atomic radius": 1.8, "Atomic radius calculated": 1.9, "Boiling point": "1156 K", "Brinell hardness": "0.69 MN m<sup>-2</sup>", "Bulk modulus": "6.3 GPa", "Coefficient of linear thermal expansion": "71 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "2573 K", "Density of solid": "968 kg m<sup>-3</sup>", "Electrical resistivity": "4.9 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>1</sup>", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.16}, "Liquid range": "785.13 K", "Melting point": "370.87 K", "Mendeleev no": 11, "Mineral hardness": "0.5", "Molar volume": "23.78 cm<sup>3</sup>", "Name": "Sodium", "Oxidation states": [-1, 1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "3.3 GPa", "Shannon radii": {"1": {"IV": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "V": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.26, "ionic_radius": 1.12}}, "VIII": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "IX": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}, "XII": {"": {"crystal_radius": 1.53, "ionic_radius": 1.39}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.27, "Velocity of sound": "3200 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.93, "Youngs modulus": "10 GPa", "NMR Quadrupole Moment": {"Na-23": 104.1}, "Metallic radius": 1.86, "iupac_ordering": 10, "IUPAC ordering": 10, "Ground level": "2S1/2", "Ionization energies": [5.13907696, 47.28636, 71.62, 98.936, 138.404, 172.23, 208.504, 264.192, 299.856, 1465.134502, 1648.7022], "Electron affinity": 0.54792625}, "Nb": {"Atomic mass": 92.90638, "Atomic no": 41, "Atomic orbitals": {"1s": -673.76253, "2p": -85.272175, "2s": -92.74086, "3d": -7.339839, "3p": -12.552855, "3s": -15.393727, "4d": -0.125252, "4p": -1.250049, "4s": -2.036693, "5s": -0.144272}, "Atomic radius": 1.45, "Atomic radius calculated": 1.98, "Boiling point": "5017 K", "Brinell hardness": "736 MN m<sup>-2</sup>", "Bulk modulus": "170 GPa", "Coefficient of linear thermal expansion": "7.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "8570 kg m<sup>-3</sup>", "Electrical resistivity": "15.2 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>4</sup>.5s<sup>1</sup>", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2267 K", "Melting point": "2750 K", "Mendeleev no": 53, "Mineral hardness": "6.0", "Molar volume": "10.83 cm<sup>3</sup>", "Name": "Niobium", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.40", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "38 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VIII": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "5": {"IV": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}, "VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "9.25 K", "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.18, "Velocity of sound": "3480 m s<sup>-1</sup>", "Vickers hardness": "1320 MN m<sup>-2</sup>", "X": 1.6, "Youngs modulus": "105 GPa", "Metallic radius": 1.473, "iupac_ordering": 54, "IUPAC ordering": 54, "Ground level": "6D1/2", "Ionization energies": [6.75885, 14.32, 25.04, 37.611, 50.5728, 102.069, 119.1, 136.0, 159.2, 180.0, 200.28, 246.1, 268.59, 482.5, 530.0, 581.0, 636.0, 688.0, 758.0, 816.0, 877.0, 940.0, 1000.0, 1176.0, 1230.6, 1293.7, 1368.0, 1439.0, 1488.0, 1625.9, 1684.97, 4020.1, 4187.0, 4369.0, 4540.0, 4815.0, 5011.0, 5265.0, 5426.066, 22648.046, 23388.801], "Electron affinity": 0.917407}, "Nd": {"Atomic mass": 144.242, "Atomic no": 60, "Atomic orbitals": {"1s": -1509.698955, "2p": -224.351816, "2s": -236.613572, "3d": -35.754515, "3p": -45.791219, "3s": -51.161263, "4d": -4.377027, "4f": -0.179508, "4p": -7.96782, "4s": -10.000891, "5p": -0.798503, "5s": -1.334934, "6s": -0.125796}, "Atomic radius": 1.85, "Atomic radius calculated": 2.06, "Boiling point": "3373 K", "Brinell hardness": "265 MN m<sup>-2</sup>", "Bulk modulus": "32 GPa", "Coefficient of linear thermal expansion": "9.6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6800 kg m<sup>-3</sup>", "Electrical resistivity": "64.3 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>4</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.43, "3": 1.123}, "Liquid range": "2076 K", "Melting point": "1297 K", "Mendeleev no": 30, "Mineral hardness": "no data", "Molar volume": "20.59 cm<sup>3</sup>", "Name": "Neodymium", "Oxidation states": [2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "16 GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}}, "3": {"VI": {"": {"crystal_radius": 1.123, "ionic_radius": 0.983}}, "VIII": {"": {"crystal_radius": 1.249, "ionic_radius": 1.109}}, "IX": {"": {"crystal_radius": 1.303, "ionic_radius": 1.163}}, "XII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.39, "Velocity of sound": "2330 m s<sup>-1</sup>", "Vickers hardness": "343 MN m<sup>-2</sup>", "X": 1.14, "Youngs modulus": "41 GPa", "Metallic radius": 1.821, "iupac_ordering": 44, "IUPAC ordering": 44, "Ground level": "5I4", "Ionization energies": [5.525, 10.783, 22.09, 40.6, 60.0, 84.0, 99.0, 114.0, 136.0, 152.0, 168.0, 195.0, 221.0, 243.0, 389.0, 420.0, 453.0, 489.0, 522.0, 562.0, 602.0, 638.0, 678.0, 714.0, 859.0, 896.0, 939.0, 978.0, 1049.0, 1092.0, 1191.0, 1238.42, 2134.0, 2224.0, 2321.0, 2425.0, 2525.0, 2627.0, 2758.0, 2861.0, 2974.0, 3078.0, 3371.0, 3465.0, 3567.0, 3662.0, 3891.0, 3997.0, 4198.0, 4302.0, 9742.0, 10002.0, 10288.0, 10555.0, 11384.0, 11694.0, 12082.0, 12341.66, 50339.59, 51515.58], "Electron affinity": 0.0974933}, "Ne": {"Atomic mass": 20.1797, "Atomic no": 10, "Atomic orbitals": {"1s": -30.305855, "2p": -0.498034, "2s": -1.322809}, "Atomic radius": "no data", "Atomic radius calculated": 0.38, "Boiling point": "27.07 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "44.4 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>6</sup>", "Liquid range": "2.51 K", "Max oxidation state": 0.0, "Melting point": "24.56 K", "Mendeleev no": 2, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "13.23 cm<sup>3</sup>", "Name": "Neon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000067", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.0491 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.54, "Velocity of sound": "936 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ne-21": 101.55}, "Metallic radius": "no data", "iupac_ordering": 4, "IUPAC ordering": 4, "Ground level": "1S0", "Ionization energies": [21.564541, 40.96297, 63.4233, 97.19, 126.247, 157.934, 207.271, 239.097, 1195.80784, 1362.19916], "Electron affinity": -1.22}, "Ni": {"Atomic mass": 58.6934, "Atomic no": 28, "Atomic orbitals": {"1s": -297.870824, "2p": -30.868027, "2s": -35.312112, "3d": -0.348699, "3p": -2.594158, "3s": -3.950717, "4s": -0.210764}, "Atomic radius": 1.35, "Atomic radius calculated": 1.49, "Boiling point": "3186 K", "Brinell hardness": "700 MN m<sup>-2</sup>", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "8908 kg m<sup>-3</sup>", "Electrical resistivity": "7.2 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>8</sup>.4s<sup>2</sup>", "ICSD oxidation states": [1, 2, 3, 4], "Ionic radii": {"3": 0.74}, "Ionic radii hs": {"3": 0.74}, "Ionic radii ls": {"2": 0.83, "3": 0.7, "4": 0.62}, "Liquid range": "1458 K", "Melting point": "1728 K", "Mendeleev no": 67, "Mineral hardness": "4.0", "Molar volume": "6.59 cm<sup>3</sup>", "Name": "Nickel", "Oxidation states": [-1, 1, 2, 3, 4], "Poissons ratio": "0.31", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "76 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "IVSQ": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "V": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}}, "3": {"VI": {"Low Spin": {"crystal_radius": 0.7, "ionic_radius": 0.56}, "High Spin": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "4": {"VI": {"Low Spin": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "91 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.97, "Velocity of sound": "4970 m s<sup>-1</sup>", "Vickers hardness": "638 MN m<sup>-2</sup>", "X": 1.91, "Youngs modulus": "200 GPa", "NMR Quadrupole Moment": {"Ni-61": 162.15}, "Metallic radius": 1.246, "iupac_ordering": 70, "IUPAC ordering": 70, "Ground level": "3F4", "Ionization energies": [7.639878, 18.168838, 35.187, 54.92, 76.06, 108.0, 132.0, 162.0, 193.2, 224.7, 319.5, 351.6, 384.5, 429.3, 462.8, 495.4, 571.07, 607.02, 1541.0, 1646.0, 1758.0, 1880.0, 2008.1, 2130.5, 2295.6, 2399.259, 10288.8862, 10775.386], "Electron affinity": 1.1571612}, "No": {"Atomic mass": 259.0, "Atomic no": 102, "Atomic orbitals": "no data", "Atomic radius": "no data", "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>", "Liquid range": "no data K", "Melting point": "about 1100 K", "Mendeleev no": 35, "Mineral hardness": "no data", "Molar volume": "no data cm<sup>3</sup>", "Name": "Nobelium", "Oxidation states": [2, 3], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.46, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 19, "IUPAC ordering": 19, "Ground level": "1S0", "Ionization energies": [6.62621, 12.93, 25.8, 41.5, 60.0, 74.0, 97.0, 119.0, 140.0, 170.0, 187.0, 216.0, 246.0, 267.0, 285.0, 312.0, 341.0, 367.0, 394.0, 422.0, 448.0, 475.0, 496.0, 520.0, 701.0, 734.0, 768.0, 805.0, 840.0, 875.0, 934.0, 969.0, 1010.0, 1045.0, 1220.0, 1260.0, 1300.0, 1350.0, 1500.0, 1550.0, 1680.0, 1730.0, 1920.0, 2010.0, 2110.0, 2200.0, 2290.0, 2380.0, 2470.0, 2570.0, 2680.0, 2760.0, 2860.0, 2950.0, 3050.0, 3140.0, 3627.0, 3705.0, 3790.0, 3878.0, 3962.0, 4045.0, 4234.0, 4320.0, 4413.0, 4500.0, 4850.0, 4930.0, 5030.0, 5110.0, 5750.0, 5850.0, 6110.0, 6210.0, 9680.0, 9860.0, 10060.0, 10270.0, 10470.0, 10660.0, 11200.0, 11410.0, 11630.0, 11840.0, 12420.0, 12600.0, 12800.0, 12980.0, 15000.0, 15200.0, 15600.0, 15800.0, 31700.0, 32200.0, 32700.0, 33200.0, 40500.0, 41200.0, 42100.0, 42632.0, null, 168806.0], "Electron affinity": -2.33}, "Np": {"Atomic mass": 237.0, "Atomic no": 93, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4273 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "20450 kg m<sup>-3</sup>", "Electrical resistivity": "120 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>4</sup>.6d<sup>1</sup>.7s<sup>2</sup>", "Ionic radii": {"2": 1.24, "3": 1.15, "4": 1.01, "5": 0.89, "6": 0.86, "7": 0.85}, "Liquid range": "3363 K", "Melting point": "910 K", "Mendeleev no": 44, "Mineral hardness": "no data", "Molar volume": "11.59 cm<sup>3</sup>", "Name": "Neptunium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.24, "ionic_radius": 1.1}}}, "3": {"VI": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "4": {"VI": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}, "5": {"VI": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}}, "6": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "7": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.39, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.36, "Youngs modulus": "no data GPa", "Metallic radius": 1.503, "iupac_ordering": 28, "IUPAC ordering": 28, "Ground level": "6L11/2", "Ionization energies": [6.26554, 11.5, 19.7, 33.8, 48.0, 65.0, 92.0, 107.0, 121.0, 136.0, 151.0, 179.0, 196.0, 233.0, 252.0, 355.0, 382.0, 408.0, 438.0, 466.0, 495.0, 535.0, 565.0, 596.0, 626.0, 770.0, 810.0, 850.0, 880.0, 980.0, 1020.0, 1130.0, 1170.0, 1280.0, 1360.0, 1430.0, 1510.0, 1590.0, 1670.0, 1740.0, 1820.0, 1910.0, 1990.0, 2070.0, 2140.0, 2230.0, 2310.0, 2675.0, 2745.0, 2817.0, 2894.0, 2969.0, 3041.0, 3181.0, 3255.0, 3338.0, 3413.0, 3718.0, 3792.0, 3872.0, 3947.0, 4353.0, 4441.0, 4658.0, 4744.0, 7610.0, 7770.0, 7950.0, 8130.0, 8310.0, 8480.0, 8890.0, 9070.0, 9270.0, 9450.0, 9970.0, 10130.0, 10300.0, 10470.0, 11730.0, 11930.0, 12320.0, 12500.0, 25870.0, 26300.0, 26770.0, 27210.0, 31910.0, 32500.0, 33300.0, 33722.2, 132901.8, 135202.0], "Electron affinity": 0.48}, "O": {"Atomic mass": 15.9994, "Atomic no": 8, "Atomic orbitals": {"1s": -18.758245, "2p": -0.338381, "2s": -0.871362}, "Atomic radius": 0.6, "Atomic radius calculated": 0.48, "Boiling point": "90.2 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-2], "Critical temperature": "154.6 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>4</sup>", "ICSD oxidation states": [-2], "Ionic radii": {"-2": 1.26}, "Liquid range": "35.4 K", "Melting point": "54.8 K", "Mendeleev no": 101, "Mineral hardness": "no data", "Molar volume": "17.36 cm<sup>3</sup>", "Name": "Oxygen", "Oxidation states": [-2, -1, 1, 2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000271 (gas; liquid 1.221)(no units)", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"II": {"": {"crystal_radius": 1.21, "ionic_radius": 1.35}}, "III": {"": {"crystal_radius": 1.22, "ionic_radius": 1.36}}, "IV": {"": {"crystal_radius": 1.24, "ionic_radius": 1.38}}, "VI": {"": {"crystal_radius": 1.26, "ionic_radius": 1.4}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.02658 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.52, "Velocity of sound": "317.5 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 3.44, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"O-17": -25.58}, "Metallic radius": "no data", "iupac_ordering": 97, "IUPAC ordering": 97, "Ground level": "3P2", "Ionization energies": [13.618055, 35.12112, 54.93554, 77.4135, 113.899, 138.1189, 739.32683, 871.409883], "Electron affinity": 1.4611053}, "Os": {"Atomic mass": 190.23, "Atomic no": 76, "Atomic orbitals": {"1s": -2475.238617, "2p": -393.15408, "2s": -409.522396, "3d": -72.497183, "3p": -86.837047, "3s": -94.501324, "4d": -10.176082, "4f": -2.321175, "4p": -16.119671, "4s": -19.362527, "5d": -0.296791, "5p": -1.757404, "5s": -2.738293, "6s": -0.191489}, "Atomic radius": 1.3, "Atomic radius calculated": 1.85, "Boiling point": "5285 K", "Brinell hardness": "3920 MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.1 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "22610 kg m<sup>-3</sup>", "Electrical resistivity": "8.1 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>.6s<sup>2</sup>", "Ionic radii": {"4": 0.77, "5": 0.715, "6": 0.685, "7": 0.665, "8": 0.53}, "Liquid range": "1979 K", "Melting point": "3306 K", "Mendeleev no": 63, "Mineral hardness": "7.0", "Molar volume": "8.42 cm<sup>3</sup>", "Name": "Osmium", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.25", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "222 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.715, "ionic_radius": 0.575}}}, "6": {"V": {"": {"crystal_radius": 0.63, "ionic_radius": 0.49}}, "VI": {"": {"crystal_radius": 0.685, "ionic_radius": 0.545}}}, "7": {"VI": {"": {"crystal_radius": 0.665, "ionic_radius": 0.525}}}, "8": {"IV": {"": {"crystal_radius": 0.53, "ionic_radius": 0.39}}}}, "Superconduction temperature": "0.66 K", "Thermal conductivity": "88 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.16, "Velocity of sound": "4940 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": 1.352, "iupac_ordering": 62, "IUPAC ordering": 62, "Ground level": "5D4", "Ionization energies": [8.43823, 17.0, 25.0, 41.0, 55.0, 70.1, 85.1, 102.02, 168.7, 190.0, 213.0, 235.0, 269.0, 298.0, 322.0, 367.0, 410.0, 436.0, 470.0, 520.0, 570.0, 620.0, 670.0, 720.0, 770.0, 820.0, 870.0, 920.0, 970.0, 1015.0, 1262.0, 1311.0, 1364.0, 1420.0, 1474.0, 1528.0, 1606.0, 1660.0, 1720.0, 1776.0, 1996.0, 2052.0, 2112.0, 2168.0, 2336.0, 2400.0, 2552.0, 2615.5, 4374.0, 4501.0, 4635.0, 4779.0, 4917.0, 5052.0, 5280.0, 5421.0, 5575.0, 5717.0, 6115.0, 6240.0, 6376.0, 6503.0, 7039.0, 7185.0, 7468.0, 7610.0, 16560.0, 16900.0, 17270.0, 17620.0, 19600.0, 20030.0, 20570.0, 20920.6, 83976.21, 85614.4], "Electron affinity": 1.0778013}, "P": {"Atomic mass": 30.973762, "Atomic no": 15, "Atomic orbitals": {"1s": -76.061897, "2p": -4.576617, "2s": -6.329346, "3p": -0.20608, "3s": -0.512364}, "Atomic radius": 1.0, "Atomic radius calculated": 0.98, "Boiling point": "550 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "11 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-3, 3, 5], "Critical temperature": "994 K", "Density of solid": "1823 kg m<sup>-3</sup>", "Electrical resistivity": "about 10 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>3</sup>", "ICSD oxidation states": [3, 4, 5, -2, -3, -1], "Ionic radii": {"3": 0.58, "5": 0.52}, "Liquid range": "232.7 K", "Melting point": "(white P) 317.3 K", "Mendeleev no": 90, "Mineral hardness": "no data", "Molar volume": "17.02 cm<sup>3</sup>", "Name": "Phosphorus", "Oxidation states": [-3, -2, -1, 1, 2, 3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001212", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.58, "ionic_radius": 0.44}}}, "5": {"IV": {"": {"crystal_radius": 0.31, "ionic_radius": 0.17}}, "V": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}, "VI": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.236 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.8, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.19, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 90, "IUPAC ordering": 90, "Ground level": "4S\u00b03/2", "Ionization energies": [10.486686, 19.76949, 30.20264, 51.44387, 65.02511, 220.43, 263.57, 309.6, 372.31, 424.4, 479.44, 560.62, 611.741, 2816.90879, 3069.8416], "Electron affinity": 0.7466071}, "Pa": {"Atomic mass": 231.03588, "Atomic no": 91, "Atomic orbitals": {"1s": -3606.333629, "2p": -603.470278, "2s": -623.870431, "3d": -127.781168, "3p": -146.485678, "3s": -156.466742, "4d": -25.933121, "4f": -14.105747, "4p": -34.48293, "4s": -39.064507, "5d": -3.659928, "5f": -0.316813, "5p": -6.709821, "5s": -8.463463, "6d": -0.142481, "6p": -0.799756, "6s": -1.287232, "7s": -0.129653}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "no data K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "15370 kg m<sup>-3</sup>", "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>2</sup>.6d<sup>1</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.16, "4": 1.04, "5": 0.92}, "Liquid range": "no data K", "Melting point": "1841 K", "Mendeleev no": 46, "Mineral hardness": "no data", "Molar volume": "15.18 cm<sup>3</sup>", "Name": "Protactinium", "Oxidation states": [3, 4, 5], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}}, "4": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VIII": {"": {"crystal_radius": 1.15, "ionic_radius": 1.01}}}, "5": {"VI": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 1.05, "ionic_radius": 0.91}}, "IX": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}}}, "Superconduction temperature": "1.4 K", "Thermal conductivity": "47 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.1, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.5, "Youngs modulus": "no data GPa", "Metallic radius": 1.642, "iupac_ordering": 30, "IUPAC ordering": 30, "Ground level": "4K11/2", "Ionization energies": [5.89, 11.9, 18.6, 30.9, 44.3, 72.0, 85.1, 98.9, 111.0, 137.0, 153.0, 187.0, 203.0, 292.0, 316.0, 342.0, 369.0, 395.0, 423.0, 460.0, 488.0, 518.0, 546.0, 690.0, 720.0, 760.0, 790.0, 880.0, 920.0, 1020.0, 1060.0, 1150.0, 1220.0, 1300.0, 1370.0, 1450.0, 1520.0, 1600.0, 1670.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2130.0, 2483.0, 2550.0, 2620.0, 2696.0, 2766.0, 2837.0, 2968.0, 3040.0, 3119.0, 3193.0, 3488.0, 3558.0, 3637.0, 3709.0, 4077.0, 4161.0, 4370.0, 4454.0, 7181.0, 7341.0, 7510.0, 7690.0, 7870.0, 8040.0, 8410.0, 8590.0, 8780.0, 8960.0, 9460.0, 9620.0, 9790.0, 9950.0, 11100.0, 11290.0, 11660.0, 11840.0, 24660.0, 25080.0, 25540.0, 25970.0, 30230.0, 30800.0, 31520.0, 31971.6, 126296.6, 128507.1], "Electron affinity": 0.55}, "Pb": {"Atomic mass": 207.2, "Atomic no": 82, "Atomic orbitals": {"1s": -2901.078061, "2p": -470.877785, "2s": -488.843335, "3d": -91.889924, "3p": -107.950391, "3s": -116.526852, "4d": -15.030026, "4f": -5.592532, "4p": -21.990564, "4s": -25.75333, "5d": -0.902393, "5p": -2.941657, "5s": -4.206797, "6p": -0.141831, "6s": -0.357187}, "Atomic radius": 1.8, "Atomic radius calculated": 1.54, "Boiling point": "2022 K", "Brinell hardness": "38.3 MN m<sup>-2</sup>", "Bulk modulus": "46 GPa", "Coefficient of linear thermal expansion": "28.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "11340 kg m<sup>-3</sup>", "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>", "ICSD oxidation states": [2, 4], "Ionic radii": {"2": 1.33, "4": 0.915}, "Liquid range": "1421.39 K", "Melting point": "600.61 K", "Mendeleev no": 82, "Mineral hardness": "1.5", "Molar volume": "18.26 cm<sup>3</sup>", "Name": "Lead", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.44", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "5.6 GPa", "Shannon radii": {"2": {"IVPY": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VI": {"": {"crystal_radius": 1.33, "ionic_radius": 1.19}}, "VII": {"": {"crystal_radius": 1.37, "ionic_radius": 1.23}}, "VIII": {"": {"crystal_radius": 1.43, "ionic_radius": 1.29}}, "IX": {"": {"crystal_radius": 1.49, "ionic_radius": 1.35}}, "X": {"": {"crystal_radius": 1.54, "ionic_radius": 1.4}}, "XI": {"": {"crystal_radius": 1.59, "ionic_radius": 1.45}}, "XII": {"": {"crystal_radius": 1.63, "ionic_radius": 1.49}}}, "4": {"IV": {"": {"crystal_radius": 0.79, "ionic_radius": 0.65}}, "V": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VI": {"": {"crystal_radius": 0.915, "ionic_radius": 0.775}}, "VIII": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}}}, "Superconduction temperature": "7.2 K", "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.02, "Velocity of sound": "1260 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.33, "Youngs modulus": "16 GPa", "Metallic radius": 1.75, "iupac_ordering": 82, "IUPAC ordering": 82, "Ground level": "1/2,1/2)0", "Ionization energies": [7.4166799, 15.032499, 31.9373, 42.33256, 68.8, 82.9, 100.1, 120.0, 138.0, 158.0, 182.0, 203.0, 224.0, 245.1, 338.1, 374.0, 401.0, 427.0, 478.0, 507.0, 570.0, 610.0, 650.0, 690.0, 750.0, 810.0, 870.0, 930.0, 990.0, 1050.0, 1120.0, 1180.0, 1240.0, 1300.0, 1360.0, 1430.0, 1704.0, 1760.0, 1819.0, 1884.0, 1945.0, 2004.0, 2101.0, 2163.0, 2230.0, 2292.0, 2543.0, 2605.0, 2671.0, 2735.0, 2965.0, 3036.0, 3211.0, 3282.1, 5414.0, 5555.0, 5703.0, 5862.0, 6015.0, 6162.0, 6442.0, 6597.0, 6767.0, 6924.0, 7362.0, 7500.0, 7650.0, 7790.0, 8520.0, 8680.0, 9000.0, 9150.0, 19590.0, 19970.0, 20380.0, 20750.0, 23460.0, 23940.0, 24550.0, 24938.2, 99491.85, 101336.4], "Electron affinity": 0.3567212}, "Pd": {"Atomic mass": 106.42, "Atomic no": 46, "Atomic orbitals": {"1s": -860.134909, "2p": -114.408286, "2s": -123.105078, "3d": -12.132197, "3p": -18.580798, "3s": -22.060898, "4d": -0.160771, "4p": -1.815215, "4s": -2.889173}, "Atomic radius": 1.4, "Atomic radius calculated": 1.69, "Boiling point": "3236 K", "Brinell hardness": "37.3 MN m<sup>-2</sup>", "Bulk modulus": "180 GPa", "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "12023 kg m<sup>-3</sup>", "Electrical resistivity": "10.8 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>", "ICSD oxidation states": [2, 4], "Ionic radii": {"1": 0.73, "2": 1.0, "3": 0.9, "4": 0.755}, "Liquid range": "1407.95 K", "Melting point": "1828.05 K", "Mendeleev no": 69, "Mineral hardness": "4.75", "Molar volume": "8.56 cm<sup>3</sup>", "Name": "Palladium", "Oxidation states": [2, 4], "Poissons ratio": "0.39", "Reflectivity": "72 %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}}, "2": {"IVSQ": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "4": {"VI": {"": {"crystal_radius": 0.755, "ionic_radius": 0.615}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.1, "Velocity of sound": "3070 m s<sup>-1</sup>", "Vickers hardness": "461 MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "121 GPa", "Metallic radius": 1.376, "iupac_ordering": 69, "IUPAC ordering": 69, "Ground level": "1S0", "Ionization energies": [8.336839, 19.43, 32.93, 46.0, 61.0, 84.1, 101.0, 120.0, 141.0, 159.9, 238.57, 260.0, 286.0, 311.0, 342.0, 369.1, 427.0, 457.5, 810.0, 869.0, 933.0, 1000.0, 1065.0, 1145.0, 1218.0, 1290.0, 1366.0, 1438.0, 1644.0, 1706.2, 1781.3, 1869.0, 1962.0, 2016.0, 2181.0, 2248.87, 5284.0, 5475.0, 5683.0, 5880.0, 6242.0, 6469.0, 6759.0, 6943.097, 28776.034, 29622.6], "Electron affinity": 0.5621412}, "Pm": {"Atomic mass": 145.0, "Atomic no": 61, "Atomic orbitals": {"1s": -1562.980284, "2p": -233.455114, "2s": -245.970548, "3d": -37.625433, "3p": -47.921132, "3s": -53.429311, "4d": -4.596822, "4f": -0.200159, "4p": -8.320495, "4s": -10.422756, "5p": -0.817702, "5s": -1.372265, "6s": -0.127053}, "Atomic radius": 1.85, "Atomic radius calculated": 2.05, "Boiling point": "3273 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "33 GPa", "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7264 kg m<sup>-3</sup>", "Electrical resistivity": "about 75 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>5</sup>.6s<sup>2</sup>", "Ionic radii": {"3": 1.11}, "Liquid range": "1900 K", "Melting point": "1373 K", "Mendeleev no": 29, "Mineral hardness": "no data", "Molar volume": "20.23 cm<sup>3</sup>", "Name": "Promethium", "Oxidation states": [3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}, "VIII": {"": {"crystal_radius": 1.233, "ionic_radius": 1.093}}, "IX": {"": {"crystal_radius": 1.284, "ionic_radius": 1.144}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.38, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.13, "Youngs modulus": "46 GPa", "Metallic radius": 1.811, "iupac_ordering": 43, "IUPAC ordering": 43, "Ground level": "6H\u00b05/2", "Ionization energies": [5.58187, 10.938, 22.44, 41.17, 61.7, 85.0, 101.0, 116.0, 138.0, 155.0, 174.0, 202.0, 229.0, 248.0, 269.0, 430.0, 462.0, 497.0, 534.0, 569.0, 609.0, 651.0, 689.0, 730.0, 767.0, 916.0, 956.0, 998.0, 1040.0, 1113.0, 1158.0, 1261.0, 1308.7, 2251.0, 2344.0, 2443.0, 2549.0, 2652.0, 2755.0, 2892.0, 2997.0, 3112.0, 3219.0, 3519.0, 3613.0, 3718.0, 3816.0, 4056.0, 4166.0, 4371.0, 4476.0, 10115.0, 10378.0, 10671.0, 10942.0, 11819.0, 12136.0, 12532.0, 12797.26, 52144.29, 53346.1], "Electron affinity": 0.129}, "Po": {"Atomic mass": 210.0, "Atomic no": 84, "Atomic orbitals": {"1s": -3050.988417, "2p": -498.77192, "2s": -517.275843, "3d": -99.256068, "3p": -115.898384, "3s": -124.783683, "4d": -17.173307, "4f": -7.206499, "4p": -24.481337, "4s": -28.42254, "5d": -1.386458, "5p": -3.655382, "5s": -5.027447, "6p": -0.217889, "6s": -0.493528}, "Atomic radius": 1.9, "Atomic radius calculated": 1.35, "Boiling point": "1235 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-2, 2, 4], "Critical temperature": "no data K", "Density of solid": "9196 kg m<sup>-3</sup>", "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>", "Ionic radii": {"4": 1.08, "6": 0.81}, "Liquid range": "708 K", "Melting point": "527 K", "Mendeleev no": 91, "Mineral hardness": "no data", "Molar volume": "22.97 cm<sup>3</sup>", "Name": "Polonium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}}, "6": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "20 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.97, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.0, "Youngs modulus": "no data GPa", "Metallic radius": 1.53, "iupac_ordering": 93, "IUPAC ordering": 93, "Ground level": "3P2", "Ionization energies": [8.41807, 19.3, 27.3, 36.0, 57.0, 69.1, 108.0, 125.0, 146.1, 166.0, 186.0, 209.0, 235.0, 257.0, 281.0, 304.0, 416.0, 444.0, 473.0, 502.0, 560.0, 590.0, 670.0, 700.0, 740.0, 800.0, 870.0, 930.0, 990.0, 1060.0, 1120.0, 1180.0, 1250.0, 1320.0, 1380.0, 1440.0, 1510.0, 1570.0, 1865.0, 1923.0, 1986.0, 2052.0, 2115.0, 2177.0, 2281.0, 2345.0, 2414.0, 2480.0, 2740.0, 2803.0, 2873.0, 2938.0, 3194.0, 3268.0, 3450.0, 3524.2, 5785.0, 5930.0, 6084.0, 6248.0, 6405.0, 6557.0, 6856.0, 7015.0, 7191.0, 7350.0, 7810.0, 7950.0, 8100.0, 8240.0, 9050.0, 9220.0, 9550.0, 9710.0, 20670.0, 21050.0, 21470.0, 21860.0, 24860.0, 25360.0, 25990.0, 26390.4, 105064.3, 106982.7], "Electron affinity": 1.407}, "Pr": {"Atomic mass": 140.90765, "Atomic no": 59, "Atomic orbitals": {"1s": -1457.338067, "2p": -215.418313, "2s": -227.426363, "3d": -33.913996, "3p": -43.692548, "3s": -48.924994, "4d": -4.154228, "4f": -0.155138, "4p": -7.613108, "4s": -9.577447, "5p": -0.778046, "5s": -1.296106, "6s": -0.124465}, "Atomic radius": 1.85, "Atomic radius calculated": 2.47, "Boiling point": "3563 K", "Brinell hardness": "481 MN m<sup>-2</sup>", "Bulk modulus": "29 GPa", "Coefficient of linear thermal expansion": "6.7 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6640 kg m<sup>-3</sup>", "Electrical resistivity": "70 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>3</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.13, "4": 0.99}, "Liquid range": "2355 K", "Melting point": "1208 K", "Mendeleev no": 31, "Mineral hardness": "no data", "Molar volume": "20.80 cm<sup>3</sup>", "Name": "Praseodymium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "15 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.13, "ionic_radius": 0.99}}, "VIII": {"": {"crystal_radius": 1.266, "ionic_radius": 1.126}}, "IX": {"": {"crystal_radius": 1.319, "ionic_radius": 1.179}}}, "4": {"VI": {"": {"crystal_radius": 0.99, "ionic_radius": 0.85}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.4, "Velocity of sound": "2280 m s<sup>-1</sup>", "Vickers hardness": "400 MN m<sup>-2</sup>", "X": 1.13, "Youngs modulus": "37 GPa", "Metallic radius": 1.828, "iupac_ordering": 45, "IUPAC ordering": 45, "Ground level": "4I\u00b09/2", "Ionization energies": [5.4702, 10.631, 21.6237, 38.981, 57.53, 82.0, 97.0, 112.0, 131.0, 148.0, 162.0, 196.0, 217.02, 350.0, 378.0, 412.0, 445.0, 478.0, 516.0, 554.0, 590.0, 627.0, 663.0, 803.0, 840.0, 880.0, 920.0, 985.0, 1028.0, 1124.0, 1169.9, 2019.0, 2108.0, 2202.0, 2304.0, 2400.0, 2501.0, 2628.0, 2729.0, 2838.0, 2941.0, 3227.0, 3319.0, 3419.0, 3512.0, 3729.0, 3832.0, 4030.0, 4130.0, 9378.0, 9632.0, 9913.0, 10175.0, 10959.0, 11262.0, 11641.0, 11895.89, 48571.71, 49722.25], "Electron affinity": 0.1092346}, "Pt": {"Atomic mass": 195.084, "Atomic no": 78, "Atomic orbitals": {"1s": -2613.096532, "2p": -417.96053, "2s": -434.858003, "3d": -78.400271, "3p": -93.309108, "3s": -101.274869, "4d": -11.419476, "4f": -3.038049, "4p": -17.697297, "4s": -21.110651, "5d": -0.273634, "5p": -1.884256, "5s": -2.950526, "6s": -0.161308}, "Atomic radius": 1.35, "Atomic radius calculated": 1.77, "Boiling point": "4098 K", "Brinell hardness": "392 MN m<sup>-2</sup>", "Bulk modulus": "230 GPa", "Coefficient of linear thermal expansion": "8.8 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2, 4], "Critical temperature": "no data K", "Density of solid": "21090 kg m<sup>-3</sup>", "Electrical resistivity": "10.6 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>9</sup>.6s<sup>1</sup>", "Ionic radii": {"2": 0.94, "4": 0.765, "5": 0.71}, "Liquid range": "2056.6 K", "Melting point": "2041.4 K", "Mendeleev no": 68, "Mineral hardness": "3.5", "Molar volume": "9.09 cm<sup>3</sup>", "Name": "Platinum", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "0.38", "Reflectivity": "73 %", "Refractive index": "no data", "Rigidity modulus": "61 GPa", "Shannon radii": {"2": {"IVSQ": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "VI": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}}, "4": {"VI": {"": {"crystal_radius": 0.765, "ionic_radius": 0.625}}}, "5": {"VI": {"": {"crystal_radius": 0.71, "ionic_radius": 0.57}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.13, "Velocity of sound": "2680 m s<sup>-1</sup>", "Vickers hardness": "549 MN m<sup>-2</sup>", "X": 2.28, "Youngs modulus": "168 GPa", "Metallic radius": 1.387, "iupac_ordering": 68, "IUPAC ordering": 68, "Ground level": "3D3", "Ionization energies": [8.95883, 18.56, 29.0, 43.0, 56.0, 75.0, 91.0, 109.0, 126.0, 144.9, 220.4, 245.0, 269.0, 293.0, 332.0, 358.0, 392.0, 445.0, 479.0, 507.0, 550.0, 610.0, 660.0, 710.0, 760.0, 820.0, 870.0, 930.0, 980.0, 1040.0, 1090.0, 1140.0, 1402.0, 1454.0, 1509.0, 1567.0, 1624.0, 1680.0, 1763.0, 1821.0, 1883.0, 1941.0, 2171.0, 2228.0, 2291.0, 2350.0, 2536.0, 2603.0, 2762.0, 2827.8, 4715.0, 4839.0, 4980.0, 5128.0, 5270.0, 5410.0, 5654.0, 5800.0, 5959.0, 6106.0, 6517.0, 6646.0, 6787.0, 6918.0, 7512.0, 7660.0, 7960.0, 8100.0, 17540.0, 17890.0, 18280.0, 18630.0, 20840.0, 21280.0, 21840.0, 22205.7, 88955.18, 90659.7], "Electron affinity": 2.125105}, "Pu": {"Atomic mass": 244.0, "Atomic no": 94, "Atomic orbitals": "no data", "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "3503 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "19816 kg m<sup>-3</sup>", "Electrical resistivity": "150 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>6</sup>.7s<sup>2</sup>", "Ionic radii": {"3": 1.14, "4": 1.0, "5": 0.88, "6": 0.85}, "Liquid range": "2590.5 K", "Melting point": "912.5 K", "Mendeleev no": 43, "Mineral hardness": "no data", "Molar volume": "12.29 cm<sup>3</sup>", "Name": "Plutonium", "Oxidation states": [3, 4, 5, 6, 7], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "43 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}}, "4": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}, "VIII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}}, "5": {"VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}, "6": {"VI": {"": {"crystal_radius": 0.85, "ionic_radius": 0.71}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.43, "Velocity of sound": "2260 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.28, "Youngs modulus": "96 GPa", "Metallic radius": 1.523, "iupac_ordering": 27, "IUPAC ordering": 27, "Ground level": "7F0", "Ionization energies": [6.02576, 11.5, 21.1, 35.0, 49.0, 80.0, 95.0, 109.0, 124.0, 139.0, 159.0, 179.0, 200.0, 219.0, 258.0, 278.0, 389.0, 416.0, 444.0, 474.0, 503.0, 532.0, 575.0, 605.0, 637.0, 668.0, 820.0, 850.0, 890.0, 930.0, 1030.0, 1070.0, 1180.0, 1220.0, 1340.0, 1420.0, 1500.0, 1580.0, 1660.0, 1740.0, 1820.0, 1890.0, 1990.0, 2070.0, 2150.0, 2230.0, 2310.0, 2390.0, 2774.0, 2844.0, 2918.0, 2997.0, 3072.0, 3146.0, 3290.0, 3366.0, 3449.0, 3527.0, 3836.0, 3911.0, 3993.0, 4068.0, 4496.0, 4585.0, 4807.0, 4890.0, 7830.0, 7990.0, 8170.0, 8360.0, 8540.0, 8710.0, 9130.0, 9310.0, 9520.0, 9700.0, 10230.0, 10390.0, 10570.0, 10730.0, 12060.0, 12260.0, 12660.0, 12840.0, 26480.0, 26920.0, 27400.0, 27840.0, 32800.0, 33400.0, 34100.0, 34625.8, 136299.2, 138646.0], "Electron affinity": -0.5}, "Ra": {"Atomic mass": 226.0, "Atomic no": 88, "Atomic orbitals": {"1s": -3362.736563, "2p": -557.513214, "2s": -577.101208, "3d": -115.306476, "3p": -133.12325, "3s": -142.632426, "4d": -22.208125, "4f": -11.181066, "4p": -30.221208, "4s": -34.525628, "5d": -2.819853, "5p": -5.547203, "5s": -7.139137, "6p": -0.634674, "6s": -1.05135, "7s": -0.113732}, "Atomic radius": 2.15, "Atomic radius calculated": "no data", "Boiling point": "2010 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "5000 kg m<sup>-3</sup>", "Electrical resistivity": "100 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].7s<sup>2</sup>", "Ionic radii": {"2": 1.62}, "Liquid range": "1037 K", "Melting point": "973 K", "Mendeleev no": 13, "Mineral hardness": "no data", "Molar volume": "41.09 cm<sup>3</sup>", "Name": "Radium", "Oxidation states": [2], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"2": {"VIII": {"": {"crystal_radius": 1.62, "ionic_radius": 1.48}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "19 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.83, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.9, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Ra-223": 1210.3}, "Metallic radius": 2.293, "iupac_ordering": 12, "IUPAC ordering": 12, "Ground level": "1S0", "Ionization energies": [5.2784239, 10.14718, 31.0, 41.0, 52.9, 64.0, 82.0, 97.0, 124.0, 140.0, 204.9, 227.0, 250.0, 274.0, 299.0, 324.0, 356.0, 382.0, 409.0, 435.0, 570.0, 600.0, 630.0, 660.0, 740.0, 770.0, 860.0, 900.0, 970.0, 1040.0, 1110.0, 1180.0, 1250.0, 1320.0, 1390.0, 1460.0, 1530.0, 1610.0, 1680.0, 1750.0, 1820.0, 1880.0, 2208.0, 2271.0, 2338.0, 2409.0, 2477.0, 2544.0, 2662.0, 2731.0, 2806.0, 2876.0, 3155.0, 3224.0, 3298.0, 3368.0, 3682.0, 3762.0, 3959.0, 4040.0, 6565.0, 6718.0, 6881.0, 7056.0, 7222.0, 7380.0, 7720.0, 7890.0, 8080.0, 8250.0, 8730.0, 8880.0, 9040.0, 9200.0, 10190.0, 10360.0, 10720.0, 10890.0, 22900.0, 23300.0, 23750.0, 24160.0, 27830.0, 28370.0, 29050.0, 29479.8, 116848.7, 118931.3], "Electron affinity": 0.1}, "Rb": {"Atomic mass": 85.4678, "Atomic no": 37, "Atomic orbitals": {"1s": -540.957115, "2p": -64.784678, "2s": -71.291202, "3d": -3.915508, "3p": -8.165416, "3s": -10.513861, "4p": -0.59217, "4s": -1.135051, "5s": -0.085375}, "Atomic radius": 2.35, "Atomic radius calculated": 2.65, "Boiling point": "961 K", "Brinell hardness": "0.216 MN m<sup>-2</sup>", "Bulk modulus": "2.5 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1], "Critical temperature": "2093 K", "Density of solid": "1532 kg m<sup>-3</sup>", "Electrical resistivity": "13.3 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].5s<sup>1</sup>", "ICSD oxidation states": [1], "Ionic radii": {"1": 1.66}, "Liquid range": "648.54 K", "Melting point": "312.46 K", "Mendeleev no": 9, "Mineral hardness": "0.3", "Molar volume": "55.76 cm<sup>3</sup>", "Name": "Rubidium", "Oxidation states": [1], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.66, "ionic_radius": 1.52}}, "VII": {"": {"crystal_radius": 1.7, "ionic_radius": 1.56}}, "VIII": {"": {"crystal_radius": 1.75, "ionic_radius": 1.61}}, "IX": {"": {"crystal_radius": 1.77, "ionic_radius": 1.63}}, "X": {"": {"crystal_radius": 1.8, "ionic_radius": 1.66}}, "XI": {"": {"crystal_radius": 1.83, "ionic_radius": 1.69}}, "XII": {"": {"crystal_radius": 1.86, "ionic_radius": 1.72}}, "XIV": {"": {"crystal_radius": 1.97, "ionic_radius": 1.83}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "58 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 3.03, "Velocity of sound": "1300 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.82, "Youngs modulus": "2.4 GPa", "Metallic radius": 2.537, "iupac_ordering": 8, "IUPAC ordering": 8, "Ground level": "2S1/2", "Ionization energies": [4.1771281, 27.28954, 39.247, 52.2, 68.44, 82.9, 98.67, 132.79, 150.628, 277.12, 313.1, 356.0, 400.0, 443.0, 502.0, 550.0, 601.0, 654.0, 706.0, 857.0, 905.3, 958.9, 1024.0, 1080.0, 1125.0, 1242.5, 1294.57, 3133.3, 3281.0, 3443.0, 3600.0, 3815.0, 3988.0, 4214.0, 4356.865, 18305.884, 18965.516], "Electron affinity": 0.48591621}, "Re": {"Atomic mass": 186.207, "Atomic no": 75, "Atomic orbitals": {"1s": -2407.665572, "2p": -380.982869, "2s": -397.087707, "3d": -69.57676, "3p": -83.634578, "3s": -91.149193, "4d": -9.516816, "4f": -1.92508, "4p": -15.295495, "4s": -18.454325, "5d": -0.258639, "5p": -1.631227, "5s": -2.567348, "6s": -0.186859}, "Atomic radius": 1.35, "Atomic radius calculated": 1.88, "Boiling point": "5869 K", "Brinell hardness": "1320 MN m<sup>-2</sup>", "Bulk modulus": "370 GPa", "Coefficient of linear thermal expansion": "6.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "21020 kg m<sup>-3</sup>", "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4, 5, 6, 7], "Ionic radii": {"4": 0.77, "5": 0.72, "6": 0.69, "7": 0.67}, "Liquid range": "2410 K", "Melting point": "3459 K", "Mendeleev no": 58, "Mineral hardness": "7.0", "Molar volume": "8.86 cm<sup>3</sup>", "Name": "Rhenium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "178 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.77, "ionic_radius": 0.63}}}, "5": {"VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}}, "6": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}, "VI": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}}}, "Superconduction temperature": "1.70 K", "Thermal conductivity": "48 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.16, "Velocity of sound": "4700 m s<sup>-1</sup>", "Vickers hardness": "2450 MN m<sup>-2</sup>", "X": 1.9, "Youngs modulus": "463 GPa", "Metallic radius": 1.375, "iupac_ordering": 59, "IUPAC ordering": 59, "Ground level": "6S5/2", "Ionization energies": [7.83352, 16.6, 27.0, 39.1, 51.9, 67.0, 82.71, 144.4, 165.0, 187.0, 208.0, 236.0, 268.0, 291.0, 330.0, 377.0, 403.0, 429.0, 476.0, 520.0, 570.0, 620.0, 670.0, 720.0, 760.0, 810.0, 860.0, 910.0, 953.0, 1194.0, 1242.0, 1294.0, 1349.0, 1402.0, 1454.0, 1530.0, 1583.0, 1641.0, 1696.0, 1912.0, 1966.0, 2025.0, 2080.0, 2240.0, 2302.0, 2450.0, 2514.5, 4214.0, 4335.0, 4468.0, 4609.0, 4745.0, 4877.0, 5099.0, 5236.0, 5388.0, 5528.0, 5919.0, 6042.0, 6176.0, 6300.0, 6810.0, 6952.0, 7230.0, 7366.0, 16080.0, 16410.0, 16780.0, 17120.0, 19000.0, 19420.0, 19950.0, 20297.4, 81556.9, 83162.3], "Electron affinity": 0.06039663}, "Rh": {"Atomic mass": 102.9055, "Atomic no": 45, "Atomic orbitals": {"1s": -821.136773, "2p": -108.357665, "2s": -116.80695, "3d": -11.21725, "3p": -17.415299, "3s": -20.765603, "4d": -0.239422, "4p": -1.806456, "4s": -2.825505, "5s": -0.154624}, "Atomic radius": 1.35, "Atomic radius calculated": 1.73, "Boiling point": "3968 K", "Brinell hardness": "1100 MN m<sup>-2</sup>", "Bulk modulus": "380 GPa", "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "12450 kg m<sup>-3</sup>", "Electrical resistivity": "4.3 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>8</sup>.5s<sup>1</sup>", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 0.805, "4": 0.74, "5": 0.69}, "Liquid range": "1731 K", "Melting point": "2237 K", "Mendeleev no": 65, "Mineral hardness": "6.0", "Molar volume": "8.28 cm<sup>3</sup>", "Name": "Rhodium", "Oxidation states": [-1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.26", "Reflectivity": "84 %", "Refractive index": "no data", "Rigidity modulus": "150 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.805, "ionic_radius": 0.665}}}, "4": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "5": {"VI": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.1, "Velocity of sound": "4700 m s<sup>-1</sup>", "Vickers hardness": "1246 MN m<sup>-2</sup>", "X": 2.28, "Youngs modulus": "275 GPa", "Metallic radius": 1.345, "iupac_ordering": 66, "IUPAC ordering": 66, "Ground level": "4F9/2", "Ionization energies": [7.4589, 18.08, 31.06, 42.0, 63.0, 80.0, 97.0, 115.1, 135.0, 207.51, 228.0, 252.1, 277.0, 306.0, 331.58, 389.3, 415.97, 739.0, 794.0, 857.0, 921.0, 984.0, 1061.0, 1131.0, 1202.0, 1274.0, 1344.0, 1544.0, 1604.9, 1677.6, 1763.0, 1851.0, 1903.0, 2063.0, 2129.22, 5018.0, 5203.0, 5406.0, 5600.0, 5940.0, 6161.0, 6444.0, 6623.262, 27486.983, 28311.965], "Electron affinity": 1.142892}, "Rn": {"Atomic mass": 220.0, "Atomic no": 86, "Atomic orbitals": {"1s": -3204.756288, "2p": -527.533025, "2s": -546.57796, "3d": -106.945006, "3p": -124.172862, "3s": -133.369144, "4d": -19.449994, "4f": -8.953318, "4p": -27.108985, "4s": -31.230804, "5d": -1.911329, "5p": -4.408702, "5s": -5.889683, "6p": -0.29318, "6s": -0.62657}, "Atomic radius": "no data", "Atomic radius calculated": 1.2, "Boiling point": "211.3 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "377 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>", "Liquid range": "9.3 K", "Max oxidation state": 0.0, "Melting point": "202 K", "Mendeleev no": 6, "Min oxidation state": 0.0, "Mineral hardness": "no data", "Molar volume": "50.50 cm<sup>3</sup>", "Name": "Radon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Superconduction temperature": "no data K", "Thermal conductivity": "0.00361 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.2, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 0, "IUPAC ordering": 0, "Ground level": "1S0", "Ionization energies": [10.7485, 21.4, 29.4, 36.9, 52.9, 64.0, 88.0, 102.0, 154.0, 173.9, 195.0, 218.0, 240.0, 264.0, 293.0, 317.0, 342.0, 367.0, 488.0, 520.0, 550.0, 580.0, 640.0, 680.0, 760.0, 800.0, 850.0, 920.0, 980.0, 1050.0, 1110.0, 1180.0, 1250.0, 1310.0, 1390.0, 1460.0, 1520.0, 1590.0, 1660.0, 1720.0, 2033.0, 2094.0, 2158.0, 2227.0, 2293.0, 2357.0, 2467.0, 2535.0, 2606.0, 2674.0, 2944.0, 3010.0, 3082.0, 3149.0, 3433.0, 3510.0, 3699.0, 3777.0, 6169.0, 6318.0, 6476.0, 6646.0, 6807.0, 6964.0, 7283.0, 7450.0, 7630.0, 7800.0, 8260.0, 8410.0, 8570.0, 8710.0, 9610.0, 9780.0, 10120.0, 10290.0, 21770.0, 22160.0, 22600.0, 22990.0, 26310.0, 26830.0, 27490.0, 27903.1, 110842.0, 112843.7], "Electron affinity": -0.72}, "Ru": {"Atomic mass": 101.07, "Atomic no": 44, "Atomic orbitals": {"1s": -782.918621, "2p": -102.333649, "2s": -110.536054, "3d": -10.195668, "3p": -16.145217, "3s": -19.366692, "4d": -0.210375, "4p": -1.667549, "4s": -2.628363, "5s": -0.152834}, "Atomic radius": 1.3, "Atomic radius calculated": 1.78, "Boiling point": "4423 K", "Brinell hardness": "2160 MN m<sup>-2</sup>", "Bulk modulus": "220 GPa", "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3, 4], "Critical temperature": "no data K", "Density of solid": "12370 kg m<sup>-3</sup>", "Electrical resistivity": "7.1 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>7</sup>.5s<sup>1</sup>", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"3": 0.82, "4": 0.76, "5": 0.705, "7": 0.52, "8": 0.5}, "Liquid range": "1816 K", "Melting point": "2607 K", "Mendeleev no": 62, "Mineral hardness": "6.5", "Molar volume": "8.17 cm<sup>3</sup>", "Name": "Ruthenium", "Oxidation states": [-2, 1, 2, 3, 4, 5, 6, 7, 8], "Poissons ratio": "0.30", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "173 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "4": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "5": {"VI": {"": {"crystal_radius": 0.705, "ionic_radius": 0.565}}}, "7": {"IV": {"": {"crystal_radius": 0.52, "ionic_radius": 0.38}}}, "8": {"IV": {"": {"crystal_radius": 0.5, "ionic_radius": 0.36}}}}, "Superconduction temperature": "0.49 K", "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.13, "Velocity of sound": "5970 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.2, "Youngs modulus": "447 GPa", "Metallic radius": 1.339, "iupac_ordering": 63, "IUPAC ordering": 63, "Ground level": "5F5", "Ionization energies": [7.3605, 16.76, 28.47, 45.0, 59.0, 76.0, 93.0, 110.0, 178.41, 198.0, 219.9, 245.0, 271.0, 295.9, 348.0, 376.25, 670.0, 723.0, 784.0, 845.0, 905.0, 981.0, 1048.0, 1115.0, 1187.0, 1253.0, 1447.0, 1506.7, 1577.0, 1659.0, 1743.0, 1794.0, 1949.0, 2013.04, 4758.0, 4939.0, 5136.0, 5330.0, 5647.0, 5861.0, 6137.0, 6311.721, 26229.895, 27033.502], "Electron affinity": 1.0463825}, "S": {"Atomic mass": 32.065, "Atomic no": 16, "Atomic orbitals": {"1s": -87.789937, "2p": -5.751257, "2s": -7.69994, "3p": -0.261676, "3s": -0.630912}, "Atomic radius": 1.0, "Atomic radius calculated": 0.88, "Boiling point": "717.87 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "7.7 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1314 K", "Density of solid": "1960 kg m<sup>-3</sup>", "Electrical resistivity": "&gt; 10<sup>23</sup>10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>", "ICSD oxidation states": [-1, 2, 4, -2, 6], "Ionic radii": {"-2": 1.7, "4": 0.51, "6": 0.43}, "Liquid range": "329.51 K", "Melting point": "388.36 K", "Mendeleev no": 94, "Mineral hardness": "2.0", "Molar volume": "15.53 cm<sup>3</sup>", "Name": "Sulfur", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.001111", "Rigidity modulus": "no data GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.7, "ionic_radius": 1.84}}}, "4": {"VI": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}}, "6": {"IV": {"": {"crystal_radius": 0.26, "ionic_radius": 0.12}}, "VI": {"": {"crystal_radius": 0.43, "ionic_radius": 0.29}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.205 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.8, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.58, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"S-33": -67.8, "S-35": 47.1}, "Metallic radius": "no data", "iupac_ordering": 96, "IUPAC ordering": 96, "Ground level": "3P2", "Ionization energies": [10.36001, 23.33788, 34.86, 47.222, 72.5945, 88.0529, 280.954, 328.794, 379.84, 447.7, 504.55, 564.41, 651.96, 706.994, 3223.7807, 3494.1879], "Electron affinity": 2.077104512}, "Sb": {"Atomic mass": 121.76, "Atomic no": 51, "Atomic orbitals": {"1s": -1070.823495, "2p": -149.214271, "2s": -159.171745, "3d": -19.239895, "3p": -26.956184, "3s": -31.098242, "4d": -1.297338, "4p": -3.646579, "4s": -5.04964, "5p": -0.185623, "5s": -0.445605}, "Atomic radius": 1.45, "Atomic radius calculated": 1.33, "Boiling point": "1860 K", "Brinell hardness": "294 MN m<sup>-2</sup>", "Bulk modulus": "42 GPa", "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-3, 3, 5], "Critical temperature": "no data K", "Density of solid": "6697 kg m<sup>-3</sup>", "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>3</sup>", "ICSD oxidation states": [-2, 3, 5, -1, -3], "Ionic radii": {"3": 0.9, "5": 0.76}, "Liquid range": "956.22 K", "Melting point": "903.78 K", "Mendeleev no": 88, "Mineral hardness": "3.0", "Molar volume": "18.19 cm<sup>3</sup>", "Name": "Antimony", "Oxidation states": [-3, 3, 5], "Poissons ratio": "no data", "Reflectivity": "55 %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"3": {"IVPY": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "V": {"": {"crystal_radius": 0.94, "ionic_radius": 0.8}}, "VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "24 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.06, "Velocity of sound": "3420 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.05, "Youngs modulus": "55 GPa", "NMR Quadrupole Moment": {"Sb-121": -543.11, "Sb-123": -692.14}, "Metallic radius": 1.61, "iupac_ordering": 88, "IUPAC ordering": 88, "Ground level": "4S\u00b03/2", "Ionization energies": [8.608389, 16.626, 25.3235, 43.804, 55.0, 99.51, 117.0, 139.0, 162.0, 185.0, 214.0, 238.0, 265.0, 292.0, 317.0, 420.0, 447.0, 479.0, 510.0, 552.0, 584.0, 657.0, 693.26, 1214.0, 1285.0, 1360.0, 1441.0, 1518.0, 1606.0, 1698.0, 1781.0, 1869.0, 1954.0, 2190.0, 2266.0, 2349.0, 2428.0, 2567.0, 2654.0, 2815.0, 2900.0, 6714.0, 6929.0, 7167.0, 7390.0, 7887.0, 8140.0, 8455.0, 8669.48, 35710.028, 36668.05], "Electron affinity": 1.04740119}, "Sc": {"Atomic mass": 44.955912, "Atomic no": 21, "Atomic orbitals": {"1s": -160.184109, "2p": -14.240006, "2s": -17.206464, "3d": -0.13108, "3p": -1.233165, "3s": -1.988378, "4s": -0.156478}, "Atomic radius": 1.6, "Atomic radius calculated": 1.84, "Boiling point": "3103 K", "Brinell hardness": "750 MN m<sup>-2</sup>", "Bulk modulus": "57 GPa", "Coefficient of linear thermal expansion": "10.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "2985 kg m<sup>-3</sup>", "Electrical resistivity": "about 55 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>1</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"3": 0.885}, "Liquid range": "1289 K", "Melting point": "1814 K", "Mendeleev no": 19, "Mineral hardness": "no data", "Molar volume": "15.00 cm<sup>3</sup>", "Name": "Scandium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "29 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.885, "ionic_radius": 0.745}}, "VIII": {"": {"crystal_radius": 1.01, "ionic_radius": 0.87}}}}, "Superconduction temperature": "0.05  (under pressure)K", "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.15, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.36, "Youngs modulus": "74 GPa", "NMR Quadrupole Moment": {"Sc-45": -220.2}, "Metallic radius": 1.641, "iupac_ordering": 49, "IUPAC ordering": 49, "Ground level": "2D3/2", "Ionization energies": [6.56149, 12.79977, 24.756839, 73.4894, 91.95, 110.68, 137.99, 158.08, 180.03, 225.18, 249.798, 687.36, 757.7, 833.2, 926.5, 1008.6, 1093.5, 1213.1, 1287.957, 5674.9037, 6033.7542], "Electron affinity": 0.1882}, "Se": {"Atomic mass": 78.96, "Atomic no": 34, "Atomic orbitals": {"1s": -451.300258, "2p": -51.514388, "2s": -57.311948, "3d": -2.011392, "3p": -5.553517, "3s": -7.547186, "4p": -0.245806, "4s": -0.621248}, "Atomic radius": 1.15, "Atomic radius calculated": 1.03, "Boiling point": "958 K", "Brinell hardness": "736 MN m<sup>-2</sup>", "Bulk modulus": "8.3 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "1766 K", "Density of solid": "4819 kg m<sup>-3</sup>", "Electrical resistivity": "high 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>", "ICSD oxidation states": [-1, 4, -2, 6], "Ionic radii": {"-2": 1.84, "4": 0.64, "6": 0.56}, "Liquid range": "464 K", "Melting point": "494 K", "Mendeleev no": 93, "Mineral hardness": "2.0", "Molar volume": "16.42 cm<sup>3</sup>", "Name": "Selenium", "Oxidation states": [-2, 2, 4, 6], "Poissons ratio": "0.33", "Reflectivity": "no data %", "Refractive index": "1.000895", "Rigidity modulus": "3.7 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 1.84, "ionic_radius": 1.98}}}, "4": {"VI": {"": {"crystal_radius": 0.64, "ionic_radius": 0.5}}}, "6": {"IV": {"": {"crystal_radius": 0.42, "ionic_radius": 0.28}}, "VI": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.52 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.9, "Velocity of sound": "3350 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.55, "Youngs modulus": "10 GPa", "Metallic radius": "no data", "iupac_ordering": 95, "IUPAC ordering": 95, "Ground level": "3P2", "Ionization energies": [9.752392, 21.196, 31.697, 42.947, 68.3, 81.83, 155.327, 184.0, 219.0, 255.0, 291.0, 342.9, 383.0, 426.0, 473.0, 517.0, 650.5, 693.4, 739.8, 798.0, 845.8, 887.0, 989.6, 1036.36, 2540.7, 2674.0, 2820.0, 2964.0, 3146.0, 3301.8, 3507.0, 3636.526, 15367.491, 15968.084], "Electron affinity": 2.020604712}, "Si": {"Atomic mass": 28.0855, "Atomic no": 14, "Atomic orbitals": {"1s": -65.184426, "2p": -3.514938, "2s": -5.075056, "3p": -0.153293, "3s": -0.398139}, "Atomic radius": 1.1, "Atomic radius calculated": 1.11, "Boiling point": "3173 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "2.6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-4, 4], "Critical temperature": "no data K", "Density of solid": "2330 kg m<sup>-3</sup>", "Electrical resistivity": "about 100000 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>", "ICSD oxidation states": [-4, 4], "Ionic radii": {"4": 0.54}, "Liquid range": "1486 K", "Melting point": "1687 K", "Mendeleev no": 85, "Mineral hardness": "6.5", "Molar volume": "12.06 cm<sup>3</sup>", "Name": "Silicon", "Oxidation states": [-4, -3, -2, -1, 1, 2, 3, 4], "Poissons ratio": "no data", "Reflectivity": "28 %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.4, "ionic_radius": 0.26}}, "VI": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.1, "Velocity of sound": "2200 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.9, "Youngs modulus": "47 GPa", "Metallic radius": "no data", "iupac_ordering": 85, "IUPAC ordering": 85, "Ground level": "3P0", "Ionization energies": [8.15168, 16.34585, 33.493, 45.14179, 166.767, 205.279, 246.57, 303.59, 351.28, 401.38, 476.273, 523.415, 2437.65815, 2673.17755], "Electron affinity": 1.38952128}, "Sm": {"Atomic mass": 150.36, "Atomic no": 62, "Atomic orbitals": {"1s": -1617.183426, "2p": -242.729726, "2s": -255.498846, "3d": -39.528656, "3p": -50.08426, "3s": -55.731133, "4d": -4.814978, "4f": -0.21776, "4p": -8.672685, "4s": -10.844667, "5p": -0.835987, "5s": -1.408552, "6s": -0.128259}, "Atomic radius": 1.85, "Atomic radius calculated": 2.38, "Boiling point": "2076 K", "Brinell hardness": "441 MN m<sup>-2</sup>", "Bulk modulus": "38 GPa", "Coefficient of linear thermal expansion": "12.7 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "7353 kg m<sup>-3</sup>", "Electrical resistivity": "94 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>6</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.36, "3": 1.0979999999999999}, "Liquid range": "731 K", "Melting point": "1345 K", "Mendeleev no": 28, "Mineral hardness": "no data", "Molar volume": "19.98 cm<sup>3</sup>", "Name": "Samarium", "Oxidation states": [2, 3], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "20 GPa", "Shannon radii": {"2": {"VII": {"": {"crystal_radius": 1.36, "ionic_radius": 1.22}}, "VIII": {"": {"crystal_radius": 1.41, "ionic_radius": 1.27}}, "IX": {"": {"crystal_radius": 1.46, "ionic_radius": 1.32}}}, "3": {"VI": {"": {"crystal_radius": 1.098, "ionic_radius": 0.958}}, "VII": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VIII": {"": {"crystal_radius": 1.219, "ionic_radius": 1.079}}, "IX": {"": {"crystal_radius": 1.272, "ionic_radius": 1.132}}, "XII": {"": {"crystal_radius": 1.38, "ionic_radius": 1.24}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.36, "Velocity of sound": "2130 m s<sup>-1</sup>", "Vickers hardness": "412 MN m<sup>-2</sup>", "X": 1.17, "Youngs modulus": "50 GPa", "Metallic radius": 1.804, "iupac_ordering": 42, "IUPAC ordering": 42, "Ground level": "7F0", "Ionization energies": [5.64371, 11.078, 23.55, 41.64, 62.7, 87.0, 103.0, 118.0, 141.0, 158.0, 179.0, 208.0, 237.0, 257.0, 276.0, 306.5, 474.0, 506.0, 543.0, 581.0, 617.0, 658.0, 702.0, 742.0, 782.0, 822.0, 976.0, 1016.0, 1060.0, 1103.0, 1180.0, 1226.0, 1332.0, 1381.56, 2371.0, 2466.0, 2569.0, 2676.0, 2782.0, 2887.0, 3028.0, 3137.0, 3253.0, 3363.0, 3669.0, 3766.0, 3873.0, 3971.0, 4227.0, 4337.0, 4548.0, 4655.0, 10494.0, 10762.0, 11060.0, 11337.0, 12264.0, 12588.0, 12992.0, 13262.85, 53986.12, 55214.23], "Electron affinity": 0.162}, "Sn": {"Atomic mass": 118.71, "Atomic no": 50, "Atomic orbitals": {"1s": -1026.762169, "2p": -141.821093, "2s": -151.523991, "3d": -17.657276, "3p": -25.117913, "3s": -29.125969, "4d": -1.004952, "4p": -3.211998, "4s": -4.546335, "5p": -0.14445, "5s": -0.369349}, "Atomic radius": 1.45, "Atomic radius calculated": 1.45, "Boiling point": "2875 K", "Brinell hardness": "51 MN m<sup>-2</sup>", "Bulk modulus": "58 GPa", "Coefficient of linear thermal expansion": "22 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-4, 2, 4], "Critical temperature": "no data K", "Density of solid": "7310 kg m<sup>-3</sup>", "Electrical resistivity": "11.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.83}, "Liquid range": "2369.92 K", "Melting point": "505.08 K", "Mendeleev no": 83, "Mineral hardness": "1.5", "Molar volume": "16.29 cm<sup>3</sup>", "Name": "Tin", "Oxidation states": [-4, 2, 4], "Poissons ratio": "0.36", "Reflectivity": "54 %", "Refractive index": "no data", "Rigidity modulus": "18 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.69, "ionic_radius": 0.55}}, "V": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}, "VI": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VII": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VIII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}}}, "Superconduction temperature": "3.72 K", "Thermal conductivity": "67 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.17, "Velocity of sound": "2500 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.96, "Youngs modulus": "50 GPa", "NMR Quadrupole Moment": {"Sn-119": -132.1}, "Metallic radius": 1.58, "iupac_ordering": 83, "IUPAC ordering": 83, "Ground level": "3P0", "Ionization energies": [7.343918, 14.63307, 30.506, 40.74, 77.03, 94.0, 112.9, 135.0, 156.0, 184.0, 208.0, 232.0, 258.0, 282.0, 379.0, 407.0, 437.0, 466.0, 506.0, 537.0, 608.0, 642.35, 1127.0, 1195.0, 1269.0, 1347.0, 1421.0, 1508.0, 1596.0, 1676.0, 1763.0, 1844.0, 2074.0, 2142.1, 2227.0, 2326.0, 2443.0, 2499.0, 2687.0, 2762.49, 6421.0, 6631.0, 6859.0, 7080.0, 7531.0, 7790.0, 8103.0, 8306.95, 34257.143, 35192.39], "Electron affinity": 1.1120702}, "Sr": {"Atomic mass": 87.62, "Atomic no": 38, "Atomic orbitals": {"1s": -572.870169, "2p": -69.745941, "2s": -76.491823, "3d": -4.813498, "3p": -9.301863, "3s": -11.771585, "4p": -0.844489, "4s": -1.455317, "5s": -0.131793}, "Atomic radius": 2.0, "Atomic radius calculated": 2.19, "Boiling point": "1655 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "22.5 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "2630 kg m<sup>-3</sup>", "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].5s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 1.32}, "Liquid range": "605 K", "Melting point": "1050 K", "Mendeleev no": 15, "Mineral hardness": "1.5", "Molar volume": "33.94 cm<sup>3</sup>", "Name": "Strontium", "Oxidation states": [2], "Poissons ratio": "0.28", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "6.1 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "VII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}, "VIII": {"": {"crystal_radius": 1.4, "ionic_radius": 1.26}}, "IX": {"": {"crystal_radius": 1.45, "ionic_radius": 1.31}}, "X": {"": {"crystal_radius": 1.5, "ionic_radius": 1.36}}, "XII": {"": {"crystal_radius": 1.58, "ionic_radius": 1.44}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.49, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 0.95, "Youngs modulus": "no data GPa", "NMR Quadrupole Moment": {"Sr-87": 305.2}, "Metallic radius": 2.151, "iupac_ordering": 14, "IUPAC ordering": 14, "Ground level": "1S0", "Ionization energies": [5.69486745, 11.0302765, 42.88353, 56.28, 70.7, 88.0, 104.0, 121.21, 158.33, 177.3, 324.07, 362.0, 408.0, 454.0, 499.0, 562.0, 612.0, 665.0, 722.0, 774.0, 932.0, 982.1, 1038.0, 1105.0, 1165.0, 1211.0, 1333.4, 1387.19, 3344.7, 3497.0, 3664.0, 3830.0, 4053.0, 4232.0, 4465.0, 4612.397, 19345.588, 20025.233], "Electron affinity": 0.052066}, "Ta": {"Atomic mass": 180.94788, "Atomic no": 73, "Atomic orbitals": {"1s": -2275.371387, "2p": -357.248334, "2s": -372.828724, "3d": -63.942521, "3p": -77.440942, "3s": -84.658467, "4d": -8.265848, "4f": -1.199347, "4p": -13.71981, "4s": -16.713337, "5d": -0.182464, "5p": -1.37653, "5s": -2.223807, "6s": -0.174814}, "Atomic radius": 1.45, "Atomic radius calculated": 2.0, "Boiling point": "5731 K", "Brinell hardness": "800 MN m<sup>-2</sup>", "Bulk modulus": "200 GPa", "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "16650 kg m<sup>-3</sup>", "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4, 5], "Ionic radii": {"3": 0.86, "4": 0.82, "5": 0.78}, "Liquid range": "2441 K", "Melting point": "3290 K", "Mendeleev no": 52, "Mineral hardness": "6.5", "Molar volume": "10.85 cm<sup>3</sup>", "Name": "Tantalum", "Oxidation states": [-1, 2, 3, 4, 5], "Poissons ratio": "0.34", "Reflectivity": "78 %", "Refractive index": "no data", "Rigidity modulus": "69 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "4": {"VI": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}}, "5": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}, "VII": {"": {"crystal_radius": 0.83, "ionic_radius": 0.69}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "4.47 K", "Thermal conductivity": "57 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.22, "Velocity of sound": "3400 m s<sup>-1</sup>", "Vickers hardness": "873 MN m<sup>-2</sup>", "X": 1.5, "Youngs modulus": "186 GPa", "Metallic radius": 1.47, "iupac_ordering": 53, "IUPAC ordering": 53, "Ground level": "4F3/2", "Ionization energies": [7.549571, 16.2, 23.1, 35.0, 48.272, 94.01, 119.0, 139.0, 159.0, 180.0, 213.0, 235.0, 262.0, 304.0, 338.0, 363.0, 396.0, 439.0, 482.0, 530.0, 570.0, 610.0, 660.0, 700.0, 750.0, 790.0, 832.0, 1064.0, 1110.0, 1160.0, 1211.0, 1262.0, 1313.0, 1382.0, 1434.0, 1490.0, 1542.0, 1748.0, 1799.0, 1857.0, 1910.0, 2053.0, 2113.0, 2254.0, 2314.7, 3898.7, 4014.0, 4143.0, 4278.0, 4410.0, 4537.0, 4745.0, 4877.0, 5024.0, 5159.0, 5537.0, 5655.0, 5785.0, 5907.0, 6364.0, 6502.0, 6769.0, 6900.0, 15137.0, 15461.0, 15820.0, 16150.0, 17840.0, 18250.0, 18760.0, 19088.51, 76852.03, 78394.7], "Electron affinity": 0.32312}, "Tb": {"Atomic mass": 158.92535, "Atomic no": 65, "Atomic orbitals": {"1s": -1785.331942, "2p": -271.590585, "2s": -285.121013, "3d": -45.443863, "3p": -56.785113, "3s": -62.851563, "4d": -5.467662, "4f": -0.256311, "4p": -9.735637, "4s": -12.120486, "5p": -0.88723, "5s": -1.513669, "6s": -0.131677}, "Atomic radius": 1.75, "Atomic radius calculated": 2.25, "Boiling point": "3503 K", "Brinell hardness": "677 MN m<sup>-2</sup>", "Bulk modulus": "38.7 GPa", "Coefficient of linear thermal expansion": "10.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "8219 kg m<sup>-3</sup>", "Electrical resistivity": "115 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>9</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3, 4], "Ionic radii": {"3": 1.063, "4": 0.9}, "Liquid range": "1874 K", "Melting point": "1629 K", "Mendeleev no": 26, "Mineral hardness": "no data", "Molar volume": "19.30 cm<sup>3</sup>", "Name": "Terbium", "Oxidation states": [1, 3, 4], "Poissons ratio": "0.26", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "22 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.063, "ionic_radius": 0.923}}, "VII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}, "VIII": {"": {"crystal_radius": 1.18, "ionic_radius": 1.04}}, "IX": {"": {"crystal_radius": 1.235, "ionic_radius": 1.095}}}, "4": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VIII": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.33, "Velocity of sound": "2620 m s<sup>-1</sup>", "Vickers hardness": "863 MN m<sup>-2</sup>", "X": 1.1, "Youngs modulus": "56 GPa", "Metallic radius": 1.781, "iupac_ordering": 39, "IUPAC ordering": 39, "Ground level": "6H\u00b015/2", "Ionization energies": [5.8638, 11.513, 21.82, 39.33, 66.5, 90.0, 108.0, 125.0, 143.0, 168.0, 186.0, 216.0, 250.0, 273.0, 294.0, 325.0, 358.0, 393.0, 426.6, 613.0, 651.0, 690.0, 732.0, 772.0, 816.0, 866.0, 909.0, 954.0, 997.0, 1165.0, 1208.0, 1256.0, 1301.0, 1393.0, 1443.0, 1559.0, 1610.4, 2750.0, 2852.0, 2961.0, 3078.0, 3189.0, 3300.0, 3458.0, 3573.0, 3698.0, 3814.0, 4139.0, 4242.0, 4355.0, 4460.0, 4760.0, 4877.0, 5103.0, 5217.0, 11673.0, 11957.0, 12272.0, 12563.0, 13658.0, 14003.0, 14434.0, 14721.02, 59739.3, 61049.65], "Electron affinity": 0.131318}, "Tc": {"Atomic mass": 98.0, "Atomic no": 43, "Atomic orbitals": {"1s": -745.742024, "2p": -96.61021, "2s": -104.567508, "3d": -9.33986, "3p": -15.041738, "3s": -18.135303, "4d": -0.270262, "4p": -1.64323, "4s": -2.550712, "5s": -0.183636}, "Atomic radius": 1.35, "Atomic radius calculated": 1.83, "Boiling point": "4538 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4, 7], "Critical temperature": "no data K", "Density of solid": "11500 kg m<sup>-3</sup>", "Electrical resistivity": "about 22 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>2</sup>", "Ionic radii": {"4": 0.785, "5": 0.74, "7": 0.7}, "Liquid range": "2108 K", "Melting point": "2430 K", "Mendeleev no": 59, "Mineral hardness": "no data", "Molar volume": "8.63 cm<sup>3</sup>", "Name": "Technetium", "Oxidation states": [-3, -1, 1, 2, 3, 4, 5, 6, 7], "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "no data GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.785, "ionic_radius": 0.645}}}, "5": {"VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}, "7": {"IV": {"": {"crystal_radius": 0.51, "ionic_radius": 0.37}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "7.8 K", "Thermal conductivity": "51 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.16, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.9, "Youngs modulus": "no data GPa", "Metallic radius": 1.363, "iupac_ordering": 60, "IUPAC ordering": 60, "Ground level": "6S5/2", "Ionization energies": [7.11938, 15.26, 29.55, 41.0, 57.0, 72.0, 88.0, 150.0, 169.0, 189.9, 214.0, 239.0, 262.08, 311.0, 338.55, 604.0, 655.0, 713.0, 773.0, 829.0, 904.0, 968.0, 1032.0, 1102.0, 1166.0, 1354.0, 1411.6, 1479.5, 1559.0, 1638.0, 1689.0, 1838.0, 1900.28, 4505.0, 4681.0, 4874.0, 5060.0, 5361.0, 5570.0, 5838.0, 6008.391, 25004.533, 25786.99], "Electron affinity": 0.552}, "Te": {"Atomic mass": 127.6, "Atomic no": 52, "Atomic orbitals": {"1s": -1115.831819, "2p": -156.808583, "2s": -167.021776, "3d": -20.887801, "3p": -28.860685, "3s": -33.137485, "4d": -1.608381, "4p": -4.100084, "4s": -5.572846, "5p": -0.226594, "5s": -0.520997}, "Atomic radius": 1.4, "Atomic radius calculated": 1.23, "Boiling point": "1261 K", "Brinell hardness": "180 MN m<sup>-2</sup>", "Bulk modulus": "65 GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [-2, 2, 4, 6], "Critical temperature": "no data K", "Density of solid": "6240 kg m<sup>-3</sup>", "Electrical resistivity": "about 10000 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>", "ICSD oxidation states": [-2, 4, -1, 6], "Ionic radii": {"-2": 2.07, "4": 1.11, "6": 0.7}, "Liquid range": "538.34 K", "Melting point": "722.66 K", "Mendeleev no": 92, "Mineral hardness": "2.25", "Molar volume": "20.46 cm<sup>3</sup>", "Name": "Tellurium", "Oxidation states": [-2, 2, 4, 5, 6], "Poissons ratio": "no data", "Reflectivity": "50 %", "Refractive index": "1.000991", "Rigidity modulus": "16 GPa", "Shannon radii": {"-2": {"VI": {"": {"crystal_radius": 2.07, "ionic_radius": 2.21}}}, "4": {"III": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "IV": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 1.11, "ionic_radius": 0.97}}}, "6": {"IV": {"": {"crystal_radius": 0.57, "ionic_radius": 0.43}}, "VI": {"": {"crystal_radius": 0.7, "ionic_radius": 0.56}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "3 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.06, "Velocity of sound": "2610 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.1, "Youngs modulus": "43 GPa", "Metallic radius": "no data", "iupac_ordering": 94, "IUPAC ordering": 94, "Ground level": "3P2", "Ionization energies": [9.009808, 18.6, 27.84, 37.4155, 59.3, 69.1, 124.2, 143.0, 167.0, 191.1, 215.0, 245.0, 272.0, 299.0, 328.0, 354.0, 461.0, 491.0, 522.0, 555.0, 599.0, 633.0, 709.0, 746.12, 1304.0, 1377.0, 1455.0, 1538.0, 1618.0, 1707.0, 1803.0, 1889.0, 1979.0, 2066.0, 2309.0, 2386.0, 2472.0, 2552.0, 2700.0, 2788.0, 2954.0, 3041.0, 7022.0, 7243.0, 7485.0, 7714.0, 8240.0, 8499.0, 8821.0, 9040.83, 37196.522, 38177.56], "Electron affinity": 1.9708757}, "Th": {"Atomic mass": 232.03806, "Atomic no": 90, "Atomic orbitals": {"1s": -3524.439052, "2p": -588.218112, "2s": -608.350958, "3d": -123.846396, "3p": -142.25581, "3s": -152.079741, "4d": -24.955184, "4f": -13.397389, "4p": -33.325252, "4s": -37.814094, "5d": -3.625729, "5p": -6.58281, "5s": -8.287057, "6d": -0.172896, "6p": -0.846921, "6s": -1.333769, "7s": -0.135872}, "Atomic radius": 1.8, "Atomic radius calculated": "no data", "Boiling point": "5093 K", "Brinell hardness": "400 MN m<sup>-2</sup>", "Bulk modulus": "54 GPa", "Coefficient of linear thermal expansion": "11.0 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "11724 kg m<sup>-3</sup>", "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].6d<sup>2</sup>.7s<sup>2</sup>", "ICSD oxidation states": [4], "Ionic radii": {"4": 1.08}, "Liquid range": "2978 K", "Melting point": "2115 K", "Mendeleev no": 47, "Mineral hardness": "3.0", "Molar volume": "19.80 cm<sup>3</sup>", "Name": "Thorium", "Oxidation states": [2, 3, 4], "Poissons ratio": "0.27", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 1.08, "ionic_radius": 0.94}}, "VIII": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "IX": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}, "X": {"": {"crystal_radius": 1.27, "ionic_radius": 1.13}}, "XI": {"": {"crystal_radius": 1.32, "ionic_radius": 1.18}}, "XII": {"": {"crystal_radius": 1.35, "ionic_radius": 1.21}}}}, "Superconduction temperature": "1.38 K", "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.45, "Velocity of sound": "2490 m s<sup>-1</sup>", "Vickers hardness": "350 MN m<sup>-2</sup>", "X": 1.3, "Youngs modulus": "79 GPa", "Metallic radius": 1.798, "iupac_ordering": 31, "IUPAC ordering": 31, "Ground level": "3F2", "Ionization energies": [6.3067, 12.1, 18.32, 28.648, 58.0, 69.1, 82.0, 95.0, 118.0, 133.0, 165.0, 181.0, 262.0, 285.0, 310.0, 336.0, 362.0, 389.0, 424.0, 451.0, 480.0, 508.0, 650.0, 680.0, 720.0, 750.0, 830.0, 870.0, 970.0, 1010.0, 1090.0, 1160.0, 1240.0, 1310.0, 1380.0, 1460.0, 1530.0, 1600.0, 1680.0, 1760.0, 1830.0, 1910.0, 1980.0, 2060.0, 2390.0, 2455.0, 2524.0, 2598.0, 2669.0, 2737.0, 2864.0, 2935.0, 3013.0, 3086.0, 3375.0, 3445.0, 3522.0, 3593.0, 3943.0, 4025.0, 4230.0, 4313.0, 6972.0, 7130.0, 7299.0, 7480.0, 7650.0, 7810.0, 8180.0, 8350.0, 8550.0, 8720.0, 9220.0, 9370.0, 9540.0, 9690.0, 10790.0, 10970.0, 11340.0, 11510.0, 24060.0, 24480.0, 24940.0, 25360.0, 29410.0, 29970.0, 30680.0, 31122.8, 123086.4, 125253.4], "Electron affinity": 1.17}, "Ti": {"Atomic mass": 47.867, "Atomic no": 22, "Atomic orbitals": {"1s": -177.276643, "2p": -16.285339, "2s": -19.457901, "3d": -0.17001, "3p": -1.422947, "3s": -2.258007, "4s": -0.167106}, "Atomic radius": 1.4, "Atomic radius calculated": 1.76, "Boiling point": "3560 K", "Brinell hardness": "716 MN m<sup>-2</sup>", "Bulk modulus": "110 GPa", "Coefficient of linear thermal expansion": "8.6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "4507 kg m<sup>-3</sup>", "Electrical resistivity": "about 40 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>2</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"2": 1.0, "3": 0.81, "4": 0.745}, "Liquid range": "1619 K", "Melting point": "1941 K", "Mendeleev no": 51, "Mineral hardness": "6.0", "Molar volume": "10.64 cm<sup>3</sup>", "Name": "Titanium", "Oxidation states": [-1, 2, 3, 4], "Poissons ratio": "0.32", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "44 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}, "3": {"VI": {"": {"crystal_radius": 0.81, "ionic_radius": 0.67}}}, "4": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.745, "ionic_radius": 0.605}}, "VIII": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}}}, "Superconduction temperature": "0.40 K", "Thermal conductivity": "22 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.11, "Velocity of sound": "4140 m s<sup>-1</sup>", "Vickers hardness": "970 MN m<sup>-2</sup>", "X": 1.54, "Youngs modulus": "116 GPa", "NMR Quadrupole Moment": {"Ti-47": 302.1, "Ti-49": 247.11}, "Metallic radius": 1.462, "iupac_ordering": 52, "IUPAC ordering": 52, "Ground level": "3F2", "Ionization energies": [6.82812, 13.5755, 27.49171, 43.26717, 99.299, 119.533, 140.68, 170.5, 192.1, 215.92, 265.07, 291.5, 787.67, 864.0, 944.5, 1042.5, 1130.2, 1220.3, 1346.3, 1425.257, 6249.0226, 6625.8073], "Electron affinity": 0.075545}, "Tl": {"Atomic mass": 204.3833, "Atomic no": 81, "Atomic orbitals": {"1s": -2827.569408, "2p": -457.255971, "2s": -474.953368, "3d": -88.328299, "3p": -104.099296, "3s": -112.52218, "4d": -14.008848, "4f": -4.835747, "4p": -20.797078, "4s": -24.471512, "5d": -0.674544, "5p": -2.59873, "5s": -3.811512, "6p": -0.101507, "6s": -0.28502}, "Atomic radius": 1.9, "Atomic radius calculated": 1.56, "Boiling point": "1746 K", "Brinell hardness": "26.4 MN m<sup>-2</sup>", "Bulk modulus": "43 GPa", "Coefficient of linear thermal expansion": "29.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [1, 3], "Critical temperature": "no data K", "Density of solid": "11850 kg m<sup>-3</sup>", "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>1</sup>", "ICSD oxidation states": [1, 3], "Ionic radii": {"1": 1.64, "3": 1.025}, "Liquid range": "1169 K", "Melting point": "577 K", "Mendeleev no": 78, "Mineral hardness": "1.2", "Molar volume": "17.22 cm<sup>3</sup>", "Name": "Thallium", "Oxidation states": [1, 3], "Poissons ratio": "0.45", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "2.8 GPa", "Shannon radii": {"1": {"VI": {"": {"crystal_radius": 1.64, "ionic_radius": 1.5}}, "VIII": {"": {"crystal_radius": 1.73, "ionic_radius": 1.59}}, "XII": {"": {"crystal_radius": 1.84, "ionic_radius": 1.7}}}, "3": {"IV": {"": {"crystal_radius": 0.89, "ionic_radius": 0.75}}, "VI": {"": {"crystal_radius": 1.025, "ionic_radius": 0.885}}, "VIII": {"": {"crystal_radius": 1.12, "ionic_radius": 0.98}}}}, "Superconduction temperature": "2.38 K", "Thermal conductivity": "46 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 1.96, "Velocity of sound": "818 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.62, "Youngs modulus": "8 GPa", "Metallic radius": 1.7, "iupac_ordering": 77, "IUPAC ordering": 77, "Ground level": "2P\u00b01/2", "Ionization energies": [6.1082873, 20.4283, 29.852, 51.14, 62.6, 80.0, 97.9, 116.0, 135.0, 158.0, 177.0, 198.0, 218.3, 306.9, 340.0, 366.0, 392.0, 439.0, 467.0, 520.0, 570.0, 600.0, 640.0, 700.0, 760.0, 820.0, 880.0, 930.0, 990.0, 1060.0, 1110.0, 1170.0, 1230.0, 1290.0, 1350.0, 1625.0, 1681.0, 1740.0, 1802.0, 1862.0, 1920.0, 2014.0, 2075.0, 2140.0, 2202.0, 2447.0, 2508.0, 2574.0, 2635.0, 2854.0, 2925.0, 3094.0, 3164.7, 5234.0, 5371.0, 5518.0, 5674.0, 5824.0, 5969.0, 6241.0, 6392.0, 6560.0, 6714.0, 7146.0, 7281.0, 7430.0, 7570.0, 8260.0, 8420.0, 8730.0, 8880.0, 19070.0, 19440.0, 19840.0, 20210.0, 22780.0, 23250.0, 23850.0, 24234.1, 96783.21, 98591.6], "Electron affinity": 0.32005319}, "Tm": {"Atomic mass": 168.93421, "Atomic no": 69, "Atomic orbitals": {"1s": -2022.471608, "2p": -312.510608, "2s": -327.05712, "3d": -53.835494, "3p": -66.239338, "3s": -72.873753, "4d": -6.350307, "4f": -0.28312, "4p": -11.187151, "4s": -13.865665, "5p": -0.950748, "5s": -1.64999, "6s": -0.135953}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "2223 K", "Brinell hardness": "471 MN m<sup>-2</sup>", "Bulk modulus": "45 GPa", "Coefficient of linear thermal expansion": "13.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "9321 kg m<sup>-3</sup>", "Electrical resistivity": "67.6 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>13</sup>.6s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"2": 1.17, "3": 1.02}, "Liquid range": "405 K", "Melting point": "1818 K", "Mendeleev no": 21, "Mineral hardness": "no data", "Molar volume": "19.1 cm<sup>3</sup>", "Name": "Thulium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "31 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.17, "ionic_radius": 1.03}}, "VII": {"": {"crystal_radius": 1.23, "ionic_radius": 1.09}}}, "3": {"VI": {"": {"crystal_radius": 1.02, "ionic_radius": 0.88}}, "VIII": {"": {"crystal_radius": 1.134, "ionic_radius": 0.994}}, "IX": {"": {"crystal_radius": 1.192, "ionic_radius": 1.052}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.27, "Velocity of sound": "no data m s<sup>-1</sup>", "Vickers hardness": "520 MN m<sup>-2</sup>", "X": 1.25, "Youngs modulus": "74 GPa", "Metallic radius": 1.747, "iupac_ordering": 35, "IUPAC ordering": 35, "Ground level": "2F\u00b07/2", "Ionization energies": [6.18431, 12.065, 23.66, 42.41, 65.4, 98.0, 116.0, 133.0, 160.0, 180.0, 205.0, 239.0, 274.0, 295.0, 317.0, 352.0, 387.0, 424.0, 460.0, 496.0, 530.0, 570.0, 603.0, 825.0, 866.0, 911.0, 958.0, 1004.0, 1050.0, 1110.0, 1157.0, 1207.0, 1255.0, 1442.0, 1490.0, 1542.0, 1591.0, 1706.0, 1761.0, 1889.0, 1945.2, 3298.0, 3409.0, 3528.0, 3653.0, 3775.0, 3895.0, 4075.0, 4199.0, 4335.0, 4461.0, 4812.0, 4922.0, 5044.0, 5157.0, 5527.0, 5656.0, 5901.0, 6023.0, 13347.0, 13651.0, 13988.0, 14300.0, 15663.0, 16036.0, 16510.0, 16814.34, 67965.26, 69387.3], "Electron affinity": 1.02922}, "U": {"Atomic mass": 238.02891, "Atomic no": 92, "Atomic orbitals": {"1s": -3689.355141, "2p": -619.10855, "2s": -639.778728, "3d": -131.977358, "3p": -150.97898, "3s": -161.118073, "4d": -27.123212, "4f": -15.02746, "4p": -35.853321, "4s": -40.528084, "5d": -3.866175, "5f": -0.366543, "5p": -7.018092, "5s": -8.824089, "6d": -0.14319, "6p": -0.822538, "6s": -1.325976, "7s": -0.130948}, "Atomic radius": 1.75, "Atomic radius calculated": "no data", "Boiling point": "4200 K", "Brinell hardness": "2400 MN m<sup>-2</sup>", "Bulk modulus": "100 GPa", "Coefficient of linear thermal expansion": "13.9 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [6], "Critical temperature": "no data K", "Density of solid": "19050 kg m<sup>-3</sup>", "Electrical resistivity": "28 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Rn].5f<sup>3</sup>.6d<sup>1</sup>.7s<sup>2</sup>", "ICSD oxidation states": [3, 4, 5, 6], "Ionic radii": {"3": 1.165, "4": 1.03, "5": 0.9, "6": 0.87}, "Liquid range": "2794.7 K", "Melting point": "1405.3 K", "Mendeleev no": 45, "Mineral hardness": "6.0", "Molar volume": "12.49 cm<sup>3</sup>", "Name": "Uranium", "Oxidation states": [3, 4, 5, 6], "Poissons ratio": "0.23", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "111 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.165, "ionic_radius": 1.025}}}, "4": {"VI": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}, "VII": {"": {"crystal_radius": 1.09, "ionic_radius": 0.95}}, "VIII": {"": {"crystal_radius": 1.14, "ionic_radius": 1.0}}, "IX": {"": {"crystal_radius": 1.19, "ionic_radius": 1.05}}, "XII": {"": {"crystal_radius": 1.31, "ionic_radius": 1.17}}}, "5": {"VI": {"": {"crystal_radius": 0.9, "ionic_radius": 0.76}}, "VII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}}, "6": {"II": {"": {"crystal_radius": 0.59, "ionic_radius": 0.45}}, "IV": {"": {"crystal_radius": 0.66, "ionic_radius": 0.52}}, "VI": {"": {"crystal_radius": 0.87, "ionic_radius": 0.73}}, "VII": {"": {"crystal_radius": 0.95, "ionic_radius": 0.81}}, "VIII": {"": {"crystal_radius": 1.0, "ionic_radius": 0.86}}}}, "Superconduction temperature": "0.2 K", "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.41, "Velocity of sound": "3155 m s<sup>-1</sup>", "Vickers hardness": "1960 MN m<sup>-2</sup>", "X": 1.38, "Youngs modulus": "208 GPa", "Metallic radius": 1.542, "iupac_ordering": 29, "IUPAC ordering": 29, "Ground level": "5L\u00b06", "Ionization energies": [6.19405, 11.6, 19.8, 36.7, 46.0, 62.0, 89.0, 101.0, 116.0, 128.9, 158.0, 173.0, 210.0, 227.0, 323.0, 348.0, 375.0, 402.0, 431.0, 458.0, 497.0, 525.0, 557.0, 585.0, 730.0, 770.0, 800.0, 840.0, 930.0, 970.0, 1070.0, 1110.0, 1210.0, 1290.0, 1370.0, 1440.0, 1520.0, 1590.0, 1670.0, 1750.0, 1830.0, 1910.0, 1990.0, 2070.0, 2140.0, 2220.0, 2578.0, 2646.0, 2718.0, 2794.0, 2867.0, 2938.0, 3073.0, 3147.0, 3228.0, 3301.0, 3602.0, 3675.0, 3753.0, 3827.0, 4214.0, 4299.0, 4513.0, 4598.0, 7393.0, 7550.0, 7730.0, 7910.0, 8090.0, 8260.0, 8650.0, 8830.0, 9030.0, 9210.0, 9720.0, 9870.0, 10040.0, 10200.0, 11410.0, 11600.0, 11990.0, 12160.0, 25260.0, 25680.0, 26150.0, 26590.0, 31060.0, 31640.0, 32400.0, 32836.5, 129570.3, 131821.0], "Electron affinity": 0.53}, "V": {"Atomic mass": 50.9415, "Atomic no": 23, "Atomic orbitals": {"1s": -195.224014, "2p": -18.435189, "2s": -21.815346, "3d": -0.204634, "3p": -1.610516, "3s": -2.526904, "4s": -0.175968}, "Atomic radius": 1.35, "Atomic radius calculated": 1.71, "Boiling point": "3680 K", "Brinell hardness": "628 MN m<sup>-2</sup>", "Bulk modulus": "160 GPa", "Coefficient of linear thermal expansion": "8.4 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [5], "Critical temperature": "no data K", "Density of solid": "6110 kg m<sup>-3</sup>", "Electrical resistivity": "20 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>3</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2, 3, 4, 5], "Ionic radii": {"2": 0.93, "3": 0.78, "4": 0.72, "5": 0.68}, "Liquid range": "1497 K", "Melting point": "2183 K", "Mendeleev no": 54, "Mineral hardness": "7.0", "Molar volume": "8.32 cm<sup>3</sup>", "Name": "Vanadium", "Oxidation states": [-1, 1, 2, 3, 4, 5], "Poissons ratio": "0.37", "Reflectivity": "61 %", "Refractive index": "no data", "Rigidity modulus": "47 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 0.93, "ionic_radius": 0.79}}}, "3": {"VI": {"": {"crystal_radius": 0.78, "ionic_radius": 0.64}}}, "4": {"V": {"": {"crystal_radius": 0.67, "ionic_radius": 0.53}}, "VI": {"": {"crystal_radius": 0.72, "ionic_radius": 0.58}}, "VIII": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}}, "5": {"IV": {"": {"crystal_radius": 0.495, "ionic_radius": 0.355}}, "V": {"": {"crystal_radius": 0.6, "ionic_radius": 0.46}}, "VI": {"": {"crystal_radius": 0.68, "ionic_radius": 0.54}}}}, "Superconduction temperature": "5.40 K", "Thermal conductivity": "31 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.07, "Velocity of sound": "4560 m s<sup>-1</sup>", "Vickers hardness": "628 MN m<sup>-2</sup>", "X": 1.63, "Youngs modulus": "128 GPa", "NMR Quadrupole Moment": {"V-50": 210.4, "V-51": -52.1}, "Metallic radius": 1.347, "iupac_ordering": 55, "IUPAC ordering": 55, "Ground level": "4F3/2", "Ionization energies": [6.746187, 14.634, 29.3111, 46.709, 65.28165, 128.125, 150.72, 173.55, 206.0, 230.5, 254.8, 308.5, 336.274, 896.0, 977.2, 1062.9, 1165.2, 1258.9, 1354.2, 1486.7, 1569.656, 6851.3109, 7246.1226], "Electron affinity": 0.527662}, "W": {"Atomic mass": 183.84, "Atomic no": 74, "Atomic orbitals": {"1s": -2341.042887, "2p": -369.013973, "2s": -384.856157, "3d": -66.724787, "3p": -80.502102, "3s": -87.867792, "4d": -8.879693, "4f": -1.550835, "4p": -14.495102, "4s": -17.570797, "5d": -0.220603, "5p": -1.504457, "5s": -2.396018, "6s": -0.181413}, "Atomic radius": 1.35, "Atomic radius calculated": 1.93, "Boiling point": "5828 K", "Brinell hardness": "2570 MN m<sup>-2</sup>", "Bulk modulus": "310 GPa", "Coefficient of linear thermal expansion": "4.5 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4, 6], "Critical temperature": "no data K", "Density of solid": "19250 kg m<sup>-3</sup>", "Electrical resistivity": "5.4 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3, 4, 5, 6], "Ionic radii": {"4": 0.8, "5": 0.76, "6": 0.74}, "Liquid range": "2133 K", "Melting point": "3695 K", "Mendeleev no": 55, "Mineral hardness": "7.5", "Molar volume": "9.47 cm<sup>3</sup>", "Name": "Tungsten", "Oxidation states": [-2, -1, 1, 2, 3, 4, 5, 6], "Poissons ratio": "0.28", "Reflectivity": "62 %", "Refractive index": "no data", "Rigidity modulus": "161 GPa", "Shannon radii": {"4": {"VI": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}}, "5": {"VI": {"": {"crystal_radius": 0.76, "ionic_radius": 0.62}}}, "6": {"IV": {"": {"crystal_radius": 0.56, "ionic_radius": 0.42}}, "V": {"": {"crystal_radius": 0.65, "ionic_radius": 0.51}}, "VI": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}}}, "Superconduction temperature": "0.015 K", "Thermal conductivity": "170 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.18, "Velocity of sound": "5174 m s<sup>-1</sup>", "Vickers hardness": "3430 MN m<sup>-2</sup>", "X": 2.36, "Youngs modulus": "411 GPa", "Metallic radius": 1.41, "iupac_ordering": 56, "IUPAC ordering": 56, "Ground level": "5D0", "Ionization energies": [7.86403, 16.37, 26.0, 38.2, 51.6, 64.77, 122.01, 141.2, 160.2, 179.0, 208.9, 231.6, 258.3, 290.7, 325.3, 361.9, 387.9, 420.7, 462.1, 502.6, 543.4, 594.5, 640.6, 685.6, 734.1, 784.4, 833.4, 881.4, 1132.2, 1180.0, 1230.4, 1283.4, 1335.1, 1386.8, 1459.9, 1512.4, 1569.1, 1621.7, 1829.8, 1882.9, 1940.6, 1994.8, 2149.1, 2210.0, 2354.5, 2414.1, 4057.0, 4180.0, 4309.0, 4446.0, 4578.0, 4709.0, 4927.0, 5063.0, 5209.0, 5348.0, 5719.0, 5840.0, 5970.0, 6093.0, 6596.0, 6735.0, 7000.0, 7130.0, 15566.0, 15896.0, 16252.0, 16588.0, 18476.0, 18872.0, 19362.0, 19686.74, 79181.94, 80755.6], "Electron affinity": 0.816268}, "Xe": {"Atomic mass": 131.293, "Atomic no": 54, "Atomic orbitals": {"1s": -1208.688993, "2p": -172.599583, "2s": -183.327495, "3d": -24.37823, "3p": -32.867042, "3s": -37.415454, "4d": -2.286666, "4p": -5.063802, "4s": -6.67834, "5p": -0.309835, "5s": -0.672086}, "Atomic radius": "no data", "Atomic radius calculated": 1.08, "Boiling point": "165.1 K", "Brinell hardness": "no data MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>", "Critical temperature": "289.7 K", "Density of solid": "no data kg m<sup>-3</sup>", "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>", "Ionic radii": {"8": 0.62}, "Liquid range": "3.7 K", "Max oxidation state": 8.0, "Melting point": "161.4 K", "Mendeleev no": 5, "Min oxidation state": 2.0, "Mineral hardness": "no data", "Molar volume": "35.92 cm<sup>3</sup>", "Name": "Xenon", "Poissons ratio": "no data", "Reflectivity": "no data %", "Refractive index": "1.000702", "Rigidity modulus": "no data GPa", "Shannon radii": {"8": {"IV": {"": {"crystal_radius": 0.54, "ionic_radius": 0.4}}, "VI": {"": {"crystal_radius": 0.62, "ionic_radius": 0.48}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "0.00565 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.16, "Velocity of sound": "1090 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 2.6, "Youngs modulus": "no data GPa", "Metallic radius": "no data", "iupac_ordering": 1, "IUPAC ordering": 1, "Ground level": "1S0", "Ionization energies": [12.1298437, 20.975, 31.05, 42.2, 54.1, 66.703, 91.6, 105.9778, 179.84, 202.0, 229.02, 255.0, 281.0, 314.0, 343.0, 374.0, 404.0, 434.0, 549.0, 582.0, 616.0, 650.0, 700.0, 736.0, 818.0, 857.0, 1493.0, 1571.0, 1653.0, 1742.0, 1826.0, 1919.0, 2023.0, 2113.0, 2209.0, 2300.0, 2556.0, 2637.0, 2726.0, 2811.0, 2975.0, 3068.0, 3243.0, 3333.8, 7660.0, 7889.0, 8144.0, 8382.0, 8971.0, 9243.0, 9581.0, 9810.37, 40271.724, 41299.71], "Electron affinity": -0.82}, "Y": {"Atomic mass": 88.90585, "Atomic no": 39, "Atomic orbitals": {"1s": -605.631981, "2p": -74.803201, "2s": -81.789102, "3d": -5.671499, "3p": -10.399926, "3s": -12.992217, "4d": -0.108691, "4p": -1.02449, "4s": -1.697124, "5s": -0.150727}, "Atomic radius": 1.8, "Atomic radius calculated": 2.12, "Boiling point": "3609 K", "Brinell hardness": "589 MN m<sup>-2</sup>", "Bulk modulus": "41 GPa", "Coefficient of linear thermal expansion": "10.6 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "4472 kg m<sup>-3</sup>", "Electrical resistivity": "about 60 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>1</sup>.5s<sup>2</sup>", "ICSD oxidation states": [3], "Ionic radii": {"3": 1.04}, "Liquid range": "1810 K", "Melting point": "1799 K", "Mendeleev no": 25, "Mineral hardness": "no data", "Molar volume": "19.88 cm<sup>3</sup>", "Name": "Yttrium", "Oxidation states": [1, 2, 3], "Poissons ratio": "0.24", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "26 GPa", "Shannon radii": {"3": {"VI": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}, "VII": {"": {"crystal_radius": 1.1, "ionic_radius": 0.96}}, "VIII": {"": {"crystal_radius": 1.159, "ionic_radius": 1.019}}, "IX": {"": {"crystal_radius": 1.215, "ionic_radius": 1.075}}}}, "Superconduction temperature": "1.3  (under pressure)K", "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.32, "Velocity of sound": "3300 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.22, "Youngs modulus": "64 GPa", "Metallic radius": 1.8, "iupac_ordering": 48, "IUPAC ordering": 48, "Ground level": "2D3/2", "Ionization energies": [6.21726, 12.2236, 20.52441, 60.6072, 75.35, 91.39, 110.02, 128.12, 145.64, 185.7, 205.814, 374.04, 414.0, 463.0, 512.0, 559.0, 624.0, 677.0, 733.0, 790.0, 847.0, 1010.0, 1061.9, 1120.2, 1190.0, 1253.0, 1300.0, 1427.6, 1483.12, 3562.9, 3720.0, 3892.0, 4060.0, 4299.0, 4484.0, 4724.0, 4875.731, 20415.717, 21115.55], "Electron affinity": 0.30712}, "Yb": {"Atomic mass": 173.04, "Atomic no": 70, "Atomic orbitals": {"1s": -2084.069389, "2p": -323.178219, "2s": -337.978976, "3d": -56.026315, "3p": -68.698655, "3s": -75.47663, "4d": -6.574963, "4f": -0.286408, "4p": -11.558246, "4s": -14.312076, "5p": -0.966137, "5s": -1.683886, "6s": -0.136989}, "Atomic radius": 1.75, "Atomic radius calculated": 2.22, "Boiling point": "1469 K", "Brinell hardness": "343 MN m<sup>-2</sup>", "Bulk modulus": "31 GPa", "Coefficient of linear thermal expansion": "26.3 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [3], "Critical temperature": "no data K", "Density of solid": "6570 kg m<sup>-3</sup>", "Electrical resistivity": "25.0 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Xe].4f<sup>14</sup>.6s<sup>2</sup>", "ICSD oxidation states": [2, 3], "Ionic radii": {"2": 1.16, "3": 1.008}, "Liquid range": "372 K", "Melting point": "1097 K", "Mendeleev no": 17, "Mineral hardness": "no data", "Molar volume": "24.84 cm<sup>3</sup>", "Name": "Ytterbium", "Oxidation states": [2, 3], "Poissons ratio": "0.21", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "9.9 GPa", "Shannon radii": {"2": {"VI": {"": {"crystal_radius": 1.16, "ionic_radius": 1.02}}, "VII": {"": {"crystal_radius": 1.22, "ionic_radius": 1.08}}, "VIII": {"": {"crystal_radius": 1.28, "ionic_radius": 1.14}}}, "3": {"VI": {"": {"crystal_radius": 1.008, "ionic_radius": 0.868}}, "VII": {"": {"crystal_radius": 1.065, "ionic_radius": 0.925}}, "VIII": {"": {"crystal_radius": 1.125, "ionic_radius": 0.985}}, "IX": {"": {"crystal_radius": 1.182, "ionic_radius": 1.042}}}}, "Superconduction temperature": "no data K", "Thermal conductivity": "39 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.26, "Velocity of sound": "1590 m s<sup>-1</sup>", "Vickers hardness": "206 MN m<sup>-2</sup>", "X": 1.1, "Youngs modulus": "24 GPa", "Metallic radius": 1.94, "iupac_ordering": 34, "IUPAC ordering": 34, "Ground level": "1S0", "Ionization energies": [6.25416, 12.179185, 25.053, 43.61, 65.6, 99.0, 117.0, 135.0, 163.0, 182.0, 209.0, 244.0, 279.0, 301.0, 324.0, 360.0, 396.0, 431.0, 469.0, 505.0, 540.0, 580.0, 610.0, 651.0, 882.0, 924.0, 971.0, 1019.0, 1065.0, 1114.0, 1175.0, 1224.0, 1275.0, 1324.0, 1516.0, 1564.0, 1618.0, 1668.0, 1789.0, 1845.0, 1978.0, 2036.4, 3443.0, 3555.0, 3677.0, 3805.0, 3929.0, 4051.0, 4238.0, 4364.0, 4502.0, 4630.0, 4988.0, 5101.0, 5224.0, 5339.0, 5731.0, 5860.0, 6111.0, 6236.0, 13784.0, 14093.0, 14435.0, 14752.0, 16191.0, 16570.0, 17050.0, 17365.44, 70123.04, 71574.8], "Electron affinity": -0.02}, "Zn": {"Atomic mass": 65.409, "Atomic no": 30, "Atomic orbitals": {"1s": -344.969756, "2p": -36.648765, "2s": -41.531323, "3d": -0.398944, "3p": -3.022363, "3s": -4.573041, "4s": -0.222725}, "Atomic radius": 1.35, "Atomic radius calculated": 1.42, "Boiling point": "1180 K", "Brinell hardness": "412 MN m<sup>-2</sup>", "Bulk modulus": "70 GPa", "Coefficient of linear thermal expansion": "30.2 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [2], "Critical temperature": "no data K", "Density of solid": "7140 kg m<sup>-3</sup>", "Electrical resistivity": "6.0 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>", "ICSD oxidation states": [2], "Ionic radii": {"2": 0.88}, "Liquid range": "487.32 K", "Melting point": "692.68 K", "Mendeleev no": 76, "Mineral hardness": "2.5", "Molar volume": "9.16 cm<sup>3</sup>", "Name": "Zinc", "Oxidation states": [1, 2], "Poissons ratio": "0.25", "Reflectivity": "80 %", "Refractive index": "1.002050", "Rigidity modulus": "43 GPa", "Shannon radii": {"2": {"IV": {"": {"crystal_radius": 0.74, "ionic_radius": 0.6}}, "V": {"": {"crystal_radius": 0.82, "ionic_radius": 0.68}}, "VI": {"": {"crystal_radius": 0.88, "ionic_radius": 0.74}}, "VIII": {"": {"crystal_radius": 1.04, "ionic_radius": 0.9}}}}, "Superconduction temperature": "0.85 K", "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.01, "Velocity of sound": "3700 m s<sup>-1</sup>", "Vickers hardness": "no data MN m<sup>-2</sup>", "X": 1.65, "Youngs modulus": "108 GPa", "NMR Quadrupole Moment": {"Zn-67": 150.15}, "Metallic radius": 1.34, "iupac_ordering": 76, "IUPAC ordering": 76, "Ground level": "1S0", "Ionization energies": [9.394197, 17.96439, 39.7233, 59.573, 82.6, 108.0, 133.9, 173.9, 203.0, 238.0, 274.4, 310.8, 417.6, 453.4, 490.6, 540.0, 577.8, 613.3, 697.5, 737.366, 1846.8, 1961.0, 2085.0, 2214.0, 2358.0, 2491.5, 2669.9, 2781.996, 11864.9399, 12388.929], "Electron affinity": -0.62}, "Zr": {"Atomic mass": 91.224, "Atomic no": 40, "Atomic orbitals": {"1s": -639.292236, "2p": -80.010043, "2s": -87.237062, "3d": -6.544643, "3p": -11.514415, "3s": -14.230432, "4d": -0.150673, "4p": -1.186597, "4s": -1.918971, "5s": -0.162391}, "Atomic radius": 1.55, "Atomic radius calculated": 2.06, "Boiling point": "4682 K", "Brinell hardness": "650 MN m<sup>-2</sup>", "Bulk modulus": "no data GPa", "Coefficient of linear thermal expansion": "5.7 x10<sup>-6</sup>K<sup>-1</sup>", "Common oxidation states": [4], "Critical temperature": "no data K", "Density of solid": "6511 kg m<sup>-3</sup>", "Electrical resistivity": "43.3 10<sup>-8</sup> &Omega; m", "Electronic structure": "[Kr].4d<sup>2</sup>.5s<sup>2</sup>", "ICSD oxidation states": [2, 3, 4], "Ionic radii": {"4": 0.86}, "Liquid range": "2554 K", "Melting point": "2128 K", "Mendeleev no": 49, "Mineral hardness": "5.0", "Molar volume": "14.02 cm<sup>3</sup>", "Name": "Zirconium", "Oxidation states": [1, 2, 3, 4], "Poissons ratio": "0.34", "Reflectivity": "no data %", "Refractive index": "no data", "Rigidity modulus": "33 GPa", "Shannon radii": {"4": {"IV": {"": {"crystal_radius": 0.73, "ionic_radius": 0.59}}, "V": {"": {"crystal_radius": 0.8, "ionic_radius": 0.66}}, "VI": {"": {"crystal_radius": 0.86, "ionic_radius": 0.72}}, "VII": {"": {"crystal_radius": 0.92, "ionic_radius": 0.78}}, "VIII": {"": {"crystal_radius": 0.98, "ionic_radius": 0.84}}, "IX": {"": {"crystal_radius": 1.03, "ionic_radius": 0.89}}}}, "Superconduction temperature": "0.61 K", "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>", "Van der waals radius": 2.23, "Velocity of sound": "3800 m s<sup>-1</sup>", "Vickers hardness": "903 MN m<sup>-2</sup>", "X": 1.33, "Youngs modulus": "68 GPa", "Metallic radius": 1.602, "iupac_ordering": 51, "IUPAC ordering": 51, "Ground level": "3F2", "Ionization energies": [6.634126, 13.13, 23.17, 34.41836, 80.348, 96.38, 112.0, 133.7, 153.0, 172.02, 214.9, 236.252, 426.0, 470.0, 520.0, 573.0, 622.0, 690.0, 745.0, 803.0, 863.0, 922.0, 1092.0, 1144.7, 1205.4, 1277.0, 1344.0, 1392.0, 1525.1, 1582.37, 3788.0, 3950.0, 4127.0, 4300.0, 4553.0, 4744.0, 4991.0, 5146.935, 21516.469, 22236.678], "Electron affinity": 0.433289}, "Rf": {"Atomic mass": 267, "Atomic no": 104, "Name": "Rutherfordium", "Ground level": "3F2", "Ionization energies": [6.02, 14.35, 23.84, 31.87, 64.0, 77.0, 102.0, 119.0, 146.1, 169.0, 193.0, 225.0, 244.0, 275.0, null, 791.0, 825.0, 860.0, 899.0, 936.0, 972.0, 1036.0, 1073.0, 1114.0, 1151.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3857.0, 3938.0, 4025.0, 4116.0, 4203.0, 4287.0, 4489.0, 4580.0, 4670.0, 4760.0, 5130.0, 5210.0, 5300.0, 5390.0, 6100.0, 6200.0, 6470.0, 6570.0, 10170.0, 10360.0, 10560.0, 10780.0, 10980.0, 11180.0, 11750.0, 11960.0, 12200.0, 12410.0, 13010.0, 13190.0, 13400.0, 13600.0, 15800.0, 16000.0, 16400.0, 16700.0, 33100.0, 33600.0, 34100.0, 34600.0, 42700.0, 43400.0, 44300.0, null, null, 177148.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Db": {"Atomic mass": 268, "Atomic no": 105, "Name": "Dubnium", "Ground level": "4F3/2", "Ionization energies": [6.8, 14.0, 23.1, 33.0, 43.0, 86.0, 98.9, 126.0, 145.1, 172.0, 196.0, 220.9, 254.0, 274.0, 307.0, null, 838.0, 872.0, 908.0, 948.0, 985.0, 1022.0, 1089.0, 1126.0, 1168.0, 1207.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 3975.0, 4057.0, 4145.0, 4237.0, 4326.0, 4411.0, 4620.0, 4710.0, 4810.0, 4900.0, 5260.0, 5350.0, 5450.0, 5530.0, 6280.0, 6380.0, 6650.0, 6760.0, 10420.0, 10610.0, 10820.0, 11040.0, 11240.0, 11440.0, 12040.0, 12250.0, 12480.0, 12700.0, 13300.0, 13500.0, 13700.0, 13900.0, 16200.0, 16400.0, 16900.0, 17100.0, 33800.0, 34300.0, 34800.0, 35300.0, 43800.0, 44500.0, 45400.0, null, null, 181444.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Sg": {"Atomic mass": 269, "Atomic no": 106, "Name": "Seaborgium", "Ground level": "0", "Ionization energies": [7.8, 17.1, 25.8, 35.5, 47.2, 59.3, 109.0, 122.0, 152.0, 170.0, 200.0, 224.0, 251.0, 285.0, 306.0, 339.0, null, 885.0, 921.0, 958.0, 998.0, 1036.0, 1073.0, 1143.0, 1181.0, 1223.0, 1263.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4095.0, 4178.0, 4267.0, 4360.0, 4450.0, 4540.0, 4750.0, 4840.0, 4940.0, 5030.0, 5410.0, 5490.0, 5590.0, 5680.0, 6460.0, 6570.0, 6840.0, 6950.0, 10680.0, 10870.0, 11080.0, 11300.0, 11510.0, 11710.0, 12320.0, 12540.0, 12780.0, 12990.0, 13600.0, 13800.0, 14000.0, 14200.0, 16600.0, 16800.0, 17300.0, 17500.0, 34500.0, 35000.0, 35600.0, 36100.0, 44900.0, 45700.0, 46600.0, null, null, 185839.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Bh": {"Atomic mass": 270, "Atomic no": 107, "Name": "Bohrium", "Ground level": "5/2", "Ionization energies": [7.7, 17.5, 26.7, 37.3, 49.0, 62.1, 74.9, 134.0, 148.0, 178.0, 198.0, 228.0, 255.0, 281.0, 318.0, 337.0, 374.0, null, 934.0, 969.0, 1008.0, 1049.0, 1088.0, 1126.0, 1197.0, 1237.0, 1280.0, 1320.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4216.0, 4301.0, 4390.0, 4486.0, 4580.0, 4660.0, 4890.0, 4980.0, 5080.0, 5170.0, 5550.0, 5640.0, 5740.0, 5830.0, 6650.0, 6760.0, 7040.0, 7140.0, 10930.0, 11130.0, 11340.0, 11560.0, 11780.0, 11980.0, 12610.0, 12830.0, 13070.0, 13300.0, 13900.0, 14100.0, 14300.0, 14500.0, 17000.0, 17300.0, 17700.0, 18000.0, 35200.0, 35700.0, 36300.0, 36800.0, 46100.0, 46900.0, 47800.0, null, null, 190331.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Hs": {"Atomic mass": 270, "Atomic no": 108, "Name": "Hassium", "Ground level": "4", "Ionization energies": [7.6, 18.2, 29.3, 37.7, 51.2, 64.0, 78.1, 91.7, 159.9, 173.9, 206.1, 227.0, 258.0, 285.0, 314.0, 351.0, 371.0, 409.0, null, 984.0, 1020.0, 1060.0, 1101.0, 1140.0, 1180.0, 1253.0, 1294.0, 1338.0, 1379.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4339.0, 4425.0, 4516.0, 4610.0, 4700.0, 4790.0, 5020.0, 5110.0, 5220.0, 5310.0, 5700.0, 5780.0, 5880.0, 5980.0, 6840.0, 6950.0, 7230.0, 7340.0, 11200.0, 11390.0, 11610.0, 11830.0, 12040.0, 12250.0, 12910.0, 13130.0, 13400.0, 13600.0, 14200.0, 14400.0, 14600.0, 14800.0, 17500.0, 17700.0, 18200.0, 18400.0, 35900.0, 36400.0, 37000.0, 37500.0, 47300.0, 48100.0, 49000.0, null, null, 194917.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Mt": {"Atomic mass": 278, "Atomic no": 109, "Name": "Meitnerium", "Ground level": null, "Ionization energies": [50.0, null, null, 94.0, 109.0, 187.0, 202.0, 235.9, 257.0, 289.0, 318.0, 346.0, 386.0, 406.0, 445.0, null, 1035.0, 1072.0, 1112.0, 1154.0, 1195.0, 1234.0, 1311.0, 1352.0, 1397.0, 1439.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4464.0, 4551.0, 4640.0, 4740.0, 4830.0, 4920.0, 5160.0, 5250.0, 5360.0, 5450.0, 5840.0, 5930.0, 6030.0, 6130.0, 7030.0, 7150.0, 7430.0, 7550.0, 11460.0, 11660.0, 11870.0, 12100.0, 12320.0, 12530.0, 13200.0, 13400.0, 13700.0, 13900.0, 14500.0, 14700.0, 14900.0, 15100.0, 17900.0, 18200.0, 18700.0, 18900.0, 36700.0, 37200.0, 37800.0, 38300.0, 48500.0, 49400.0, 50300.0, null, null, 199606.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Ds": {"Atomic mass": 281, "Atomic no": 110, "Name": "Darmstadtium", "Ground level": null, "Ionization energies": [65.0, null, null, 112.9, 128.0, 216.0, 231.0, 266.0, 288.0, 322.0, 352.0, 380.0, 422.0, 442.0, 483.0, null, 1087.0, 1125.0, 1165.0, 1208.0, 1250.0, 1290.0, 1369.0, 1412.0, 1457.0, 1500.0, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, null, 4590.0, 4680.0, 4770.0, 4870.0, 4960.0, 5060.0, 5300.0, 5400.0, 5500.0, 5600.0, 5990.0, 6080.0, 6190.0, 6280.0, 7230.0, 7350.0, 7640.0, 7750.0, 11730.0, 11930.0, 12140.0, 12380.0, 12600.0, 12810.0, 13500.0, 13700.0, 14000.0, 14200.0, 14800.0, 15000.0, 15300.0, 15500.0, 18400.0, 18600.0, 19100.0, 19400.0, 37400.0, 37900.0, 38500.0, 39100.0, 49800.0, 50700.0, 51600.0, null, null, 204400.0], "Electron affinity": null, "Van der waals radius": "no data"}, "Rg": {"Atomic mass": 282, "Atomic no": 111, "Name": "Roentgenium", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.565, "Van der waals radius": "no data"}, "Cn": {"Atomic mass": 285, "Atomic no": 112, "Name": "Copernicium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Nh": {"Atomic mass": 286, "Atomic no": 113, "Name": "Nihonium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.69, "Van der waals radius": "no data"}, "Fl": {"Atomic mass": 289, "Atomic no": 114, "Name": "Flerovium", "Ground level": null, "Ionization energies": [], "Electron affinity": null, "Van der waals radius": "no data"}, "Mc": {"Atomic mass": 290, "Atomic no": 115, "Name": "Moscovium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.366, "Van der waals radius": "no data"}, "Lv": {"Atomic mass": 293, "Atomic no": 116, "Name": "Livermorium", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.776, "Van der waals radius": "no data"}, "Ts": {"Atomic mass": 294, "Atomic no": 117, "Name": "Tennessine", "Ground level": null, "Ionization energies": [], "Electron affinity": 1.719, "Van der waals radius": "no data"}, "Og": {"Atomic mass": 294, "Atomic no": 118, "Name": "Oganesson", "Ground level": null, "Ionization energies": [], "Electron affinity": 0.0561, "Van der waals radius": "no data"}, "D": {"Atomic no": 1, "Atomic mass": 2.013553212712, "Atomic mass no": 2, "Common oxidation states": [-1, 1], "Is named isotope": true, "Name": "Deuterium", "Oxidation states": [-1, 1], "Shannon radii": {"1": {"II": {"": {"crystal_radius": 0.04, "ionic_radius": -0.1}}}}, "Electron affinity": 0.754674}, "T": {"Atomic no": 1, "Atomic mass": 3.0155007134, "Atomic mass no": 3, "Common oxidation states": [-1, 1], "Is named isotope": true, "Name": "Tritium", "Oxidation states": [-1, 1], "Electron affinity": null}}
+{
+    "Ac": {
+        "Atomic mass": 227,
+        "Atomic no": 89,
+        "Atomic orbitals": {
+            "1s": -3443.110367,
+            "2p": -572.7627,
+            "2s": -592.622878,
+            "3d": -119.541743,
+            "3p": -137.654394,
+            "3s": -147.320716,
+            "4d": -23.57061,
+            "4f": -12.278225,
+            "4p": -31.761846,
+            "4s": -36.15826,
+            "5d": -3.222752,
+            "5p": -6.06511,
+            "5s": -7.713078,
+            "6d": -0.137786,
+            "6p": -0.744524,
+            "6s": -1.19698,
+            "7s": -0.126551
+        },
+        "Atomic radius": 1.95,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "3573 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "10070 kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].6d<sup>1</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.26
+        },
+        "Liquid range": "2250 K",
+        "Melting point": "1323 K",
+        "Mendeleev no": 48,
+        "Mineral hardness": "no data",
+        "Molar volume": "22.55 cm<sup>3</sup>",
+        "Name": "Actinium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.12
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "12 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.47,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.1,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.878,
+        "iupac_ordering": 32,
+        "IUPAC ordering": 32,
+        "Ground level": "2D3/2",
+        "Ionization energies": [
+            5.380226,
+            11.75,
+            17.431,
+            44.8,
+            55,
+            67,
+            79,
+            98.9,
+            113.9,
+            143.9,
+            161.1,
+            233,
+            255,
+            279,
+            305,
+            330,
+            355,
+            390,
+            416,
+            444,
+            470,
+            610,
+            640,
+            670,
+            710,
+            780,
+            820,
+            920,
+            950,
+            1030,
+            1100,
+            1170,
+            1240,
+            1310,
+            1380,
+            1460,
+            1530,
+            1610,
+            1680,
+            1750,
+            1820,
+            1900,
+            1970,
+            2298,
+            2362,
+            2430,
+            2503,
+            2572,
+            2639,
+            2762,
+            2833,
+            2908,
+            2980,
+            3264,
+            3334,
+            3409,
+            3479,
+            3811,
+            3893,
+            4093,
+            4175,
+            6767,
+            6923,
+            7088,
+            7265,
+            7430,
+            7600,
+            7950,
+            8120,
+            8310,
+            8480,
+            8970,
+            9120,
+            9290,
+            9440,
+            10480,
+            10660,
+            11030,
+            11200,
+            23480,
+            23890,
+            24340,
+            24760,
+            28610,
+            29160,
+            29850,
+            30293.1,
+            119938.6,
+            122062.9
+        ],
+        "Electron affinity": 0.35
+    },
+    "Ag": {
+        "Atomic mass": 107.8682,
+        "Atomic no": 47,
+        "Atomic orbitals": {
+            "1s": -900.324578,
+            "2p": -120.913351,
+            "2s": -129.859807,
+            "3d": -13.367803,
+            "3p": -20.06763,
+            "3s": -23.678437,
+            "4d": -0.298706,
+            "4p": -2.086602,
+            "4s": -3.22309,
+            "5s": -0.157407
+        },
+        "Atomic radius": 1.6,
+        "Atomic radius calculated": 1.65,
+        "Boiling point": "2435 K",
+        "Brinell hardness": "24.5 MN m<sup>-2</sup>",
+        "Bulk modulus": "100 GPa",
+        "Coefficient of linear thermal expansion": "18.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "10490 kg m<sup>-3</sup>",
+        "Electrical resistivity": "1.63 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "1": 1.29,
+            "2": 1.08,
+            "3": 0.89
+        },
+        "Liquid range": "1200.07 K",
+        "Melting point": "1234.93 K",
+        "Mendeleev no": 71,
+        "Mineral hardness": "2.5",
+        "Molar volume": "10.27 cm<sup>3</sup>",
+        "Name": "Silver",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "0.37",
+        "Reflectivity": "97 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "30 GPa",
+        "Shannon radii": {
+            "1": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                },
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.02
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 1.23,
+                        "ionic_radius": 1.09
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.29,
+                        "ionic_radius": 1.15
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.36,
+                        "ionic_radius": 1.22
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.42,
+                        "ionic_radius": 1.28
+                    }
+                }
+            },
+            "2": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.93,
+                        "ionic_radius": 0.79
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.08,
+                        "ionic_radius": 0.94
+                    }
+                }
+            },
+            "3": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.89,
+                        "ionic_radius": 0.75
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "430 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.11,
+        "Velocity of sound": "2600 m s<sup>-1</sup>",
+        "Vickers hardness": "251 MN m<sup>-2</sup>",
+        "X": 1.93,
+        "Youngs modulus": "83 GPa",
+        "Metallic radius": 1.445,
+        "iupac_ordering": 72,
+        "IUPAC ordering": 72,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            7.576234,
+            21.4844,
+            34.8,
+            49,
+            65,
+            82,
+            106,
+            125,
+            145.1,
+            167,
+            188,
+            271.46,
+            294,
+            321,
+            347,
+            381,
+            408.43,
+            469,
+            500.87,
+            885,
+            946,
+            1013,
+            1082,
+            1149,
+            1231,
+            1308,
+            1382,
+            1460,
+            1535,
+            1747,
+            1810.5,
+            1888,
+            1979,
+            2077,
+            2131,
+            2302,
+            2371.99,
+            5558,
+            5753,
+            5966,
+            6170,
+            6551,
+            6785,
+            7082,
+            7271.298,
+            30097.318,
+            30965.698
+        ],
+        "Electron affinity": 1.304473
+    },
+    "Al": {
+        "Atomic mass": 26.9815386,
+        "Atomic no": 13,
+        "Atomic orbitals": {
+            "1s": -55.156044,
+            "2p": -2.564018,
+            "2s": -3.934827,
+            "3p": -0.102545,
+            "3s": -0.286883
+        },
+        "Atomic radius": 1.25,
+        "Atomic radius calculated": 1.18,
+        "Boiling point": "2792 K",
+        "Brinell hardness": "245 MN m<sup>-2</sup>",
+        "Bulk modulus": "76 GPa",
+        "Coefficient of linear thermal expansion": "23.1 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2700 kg m<sup>-3</sup>",
+        "Electrical resistivity": "2.7 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>1</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 0.675
+        },
+        "Liquid range": "1858.53 K",
+        "Melting point": "933.47 K",
+        "Mendeleev no": 80,
+        "Mineral hardness": "2.75",
+        "Molar volume": "10.00 cm<sup>3</sup>",
+        "Name": "Aluminum",
+        "Oxidation states": [
+            1,
+            3
+        ],
+        "Poissons ratio": "0.35",
+        "Reflectivity": "71 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "26 GPa",
+        "Shannon radii": {
+            "3": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.53,
+                        "ionic_radius": 0.39
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.62,
+                        "ionic_radius": 0.48
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.675,
+                        "ionic_radius": 0.535
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.175 K",
+        "Thermal conductivity": "235 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.84,
+        "Velocity of sound": "5100 m s<sup>-1</sup>",
+        "Vickers hardness": "167 MN m<sup>-2</sup>",
+        "X": 1.61,
+        "Youngs modulus": "70 GPa",
+        "NMR Quadrupole Moment": {
+            "Al-27": 146.6
+        },
+        "Metallic radius": 1.43,
+        "iupac_ordering": 80,
+        "IUPAC ordering": 80,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            5.985769,
+            18.82855,
+            28.447642,
+            119.9924,
+            153.8252,
+            190.49,
+            241.76,
+            284.64,
+            330.21,
+            398.65,
+            442.005,
+            2085.97702,
+            2304.14007
+        ],
+        "Electron affinity": 0.432835
+    },
+    "Am": {
+        "Atomic mass": 243,
+        "Atomic no": 95,
+        "Atomic orbitals": "no data",
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "2880 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>7</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "2": 1.4,
+            "3": 1.115,
+            "4": 0.99
+        },
+        "Liquid range": "1431 K",
+        "Melting point": "1449 K",
+        "Mendeleev no": 42,
+        "Mineral hardness": "no data",
+        "Molar volume": "17.63 cm<sup>3</sup>",
+        "Name": "Americium",
+        "Oxidation states": [
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.35,
+                        "ionic_radius": 1.21
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.4,
+                        "ionic_radius": 1.26
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.45,
+                        "ionic_radius": 1.31
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.115,
+                        "ionic_radius": 0.975
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.23,
+                        "ionic_radius": 1.09
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.99,
+                        "ionic_radius": 0.85
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.6 K",
+        "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.44,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.73,
+        "iupac_ordering": 26,
+        "IUPAC ordering": 26,
+        "Ground level": "8S°7/2",
+        "Ionization energies": [
+            5.97381,
+            11.7,
+            21.7,
+            36.8,
+            50,
+            67.9,
+            95,
+            110,
+            125,
+            141,
+            163,
+            184,
+            206,
+            225,
+            242,
+            284,
+            305,
+            424,
+            451,
+            481,
+            511,
+            541,
+            571,
+            616,
+            646,
+            680,
+            711,
+            870,
+            900,
+            940,
+            980,
+            1090,
+            1130,
+            1240,
+            1280,
+            1410,
+            1490,
+            1570,
+            1650,
+            1730,
+            1820,
+            1900,
+            1980,
+            2070,
+            2160,
+            2240,
+            2320,
+            2410,
+            2480,
+            2874,
+            2946,
+            3021,
+            3101,
+            3178,
+            3251,
+            3402,
+            3479,
+            3563,
+            3641,
+            3956,
+            4033,
+            4115,
+            4191,
+            4642,
+            4733,
+            4960,
+            5050,
+            8040,
+            8210,
+            8390,
+            8590,
+            8770,
+            8950,
+            9380,
+            9560,
+            9770,
+            9960,
+            10490,
+            10650,
+            10830,
+            11000,
+            12400,
+            12600,
+            13000,
+            13190,
+            27110,
+            27550,
+            28040,
+            28500,
+            33700,
+            34300,
+            35100,
+            35549.4,
+            139769.5,
+            142161
+        ],
+        "Electron affinity": 0.1
+    },
+    "Ar": {
+        "Atomic mass": 39.948,
+        "Atomic no": 18,
+        "Atomic orbitals": {
+            "1s": -113.800134,
+            "2p": -8.443439,
+            "2s": -10.794172,
+            "3p": -0.38233,
+            "3s": -0.883384
+        },
+        "Atomic radius": 0.71,
+        "Atomic radius calculated": 0.71,
+        "Boiling point": "87.3 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "150.8 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+        "Liquid range": "3.5 K",
+        "Max oxidation state": 0,
+        "Melting point": "83.8 K",
+        "Mendeleev no": 3,
+        "Min oxidation state": 0,
+        "Mineral hardness": "no data",
+        "Molar volume": "22.56 cm<sup>3</sup>",
+        "Name": "Argon",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000281",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.01772 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.88,
+        "Velocity of sound": "319 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 3,
+        "IUPAC ordering": 3,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            15.7596119,
+            27.62967,
+            40.735,
+            59.58,
+            74.84,
+            91.29,
+            124.41,
+            143.4567,
+            422.6,
+            479.76,
+            540.4,
+            619,
+            685.5,
+            755.13,
+            855.5,
+            918.375,
+            4120.6657,
+            4426.2229
+        ],
+        "Electron affinity": -1.02
+    },
+    "As": {
+        "Atomic mass": 74.9216,
+        "Atomic no": 33,
+        "Atomic orbitals": {
+            "1s": -423.336658,
+            "2p": -47.527869,
+            "2s": -53.093086,
+            "3d": -1.542767,
+            "3p": -4.851725,
+            "3s": -6.730755,
+            "4p": -0.197497,
+            "4s": -0.52367
+        },
+        "Atomic radius": 1.15,
+        "Atomic radius calculated": 1.14,
+        "Boiling point": "887 K",
+        "Brinell hardness": "1440 MN m<sup>-2</sup>",
+        "Bulk modulus": "22 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Critical temperature": "1700 K",
+        "Density of solid": "5727 kg m<sup>-3</sup>",
+        "Electrical resistivity": "33 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>3</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            5,
+            -2,
+            -3,
+            -1
+        ],
+        "Ionic radii": {
+            "3": 0.72,
+            "5": 0.6
+        },
+        "Liquid range": "203 K",
+        "Melting point": "1090 K",
+        "Mendeleev no": 89,
+        "Mineral hardness": "3.5",
+        "Molar volume": "12.95 cm<sup>3</sup>",
+        "Name": "Arsenic",
+        "Oxidation states": [
+            -3,
+            2,
+            3,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.001552",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.475,
+                        "ionic_radius": 0.335
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.6,
+                        "ionic_radius": 0.46
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "50 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.85,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.18,
+        "Youngs modulus": "8 GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 89,
+        "IUPAC ordering": 89,
+        "Ground level": "4S°3/2",
+        "Ionization energies": [
+            9.78855,
+            18.5892,
+            28.349,
+            50.15,
+            62.77,
+            121.19,
+            147,
+            180,
+            213,
+            247,
+            296,
+            333,
+            375,
+            418,
+            460,
+            587.6,
+            628.8,
+            672.9,
+            728.9,
+            774,
+            814,
+            911.7,
+            956.79,
+            2356.9,
+            2486,
+            2626,
+            2766,
+            2938,
+            3088.1,
+            3287,
+            3411.643,
+            14447.678,
+            15028.907
+        ],
+        "Electron affinity": 0.80482
+    },
+    "At": {
+        "Atomic mass": 210,
+        "Atomic no": 85,
+        "Atomic orbitals": {
+            "1s": -3127.390276,
+            "2p": -513.044243,
+            "2s": -531.81835,
+            "3d": -103.060375,
+            "3p": -119.995013,
+            "3s": -129.035542,
+            "4d": -18.295162,
+            "4f": -8.063483,
+            "4p": -25.778264,
+            "4s": -29.809515,
+            "5d": -1.643758,
+            "5p": -4.027061,
+            "5s": -5.453383,
+            "6p": -0.255453,
+            "6s": -0.560189
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1,
+            1
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>5</sup>",
+        "Ionic radii": {
+            "7": 0.76
+        },
+        "Liquid range": "no data K",
+        "Melting point": "575 K",
+        "Mendeleev no": 96,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Astatine",
+        "Oxidation states": [
+            -1,
+            1,
+            3,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "7": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "2 (estimate)W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.02,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 98,
+        "IUPAC ordering": 98,
+        "Ground level": "2P°3/2",
+        "Ionization energies": [
+            9.31751,
+            17.88,
+            26.58,
+            39.65,
+            50.39,
+            72,
+            85.1,
+            130.1,
+            149,
+            169,
+            192.1,
+            212,
+            236,
+            263,
+            287,
+            311,
+            335,
+            452,
+            481,
+            510,
+            540,
+            600,
+            630,
+            720,
+            750,
+            790,
+            860,
+            920,
+            990,
+            1050,
+            1120,
+            1180,
+            1250,
+            1320,
+            1380,
+            1450,
+            1510,
+            1590,
+            1650,
+            1948,
+            2007,
+            2071,
+            2139,
+            2203,
+            2266,
+            2373,
+            2439,
+            2510,
+            2576,
+            2841,
+            2905,
+            2977,
+            3042,
+            3312,
+            3388,
+            3573,
+            3649,
+            5976,
+            6122,
+            6279,
+            6445,
+            6604,
+            6759,
+            7068,
+            7230,
+            7410,
+            7570,
+            8030,
+            8180,
+            8330,
+            8480,
+            9330,
+            9500,
+            9830,
+            9990,
+            21210,
+            21600,
+            22030,
+            22420,
+            25580,
+            26090,
+            26730,
+            27139,
+            107923.4,
+            109886
+        ],
+        "Electron affinity": 2.415787
+    },
+    "Au": {
+        "Atomic mass": 196.966569,
+        "Atomic no": 79,
+        "Atomic orbitals": {
+            "1s": -2683.508245,
+            "2p": -430.725701,
+            "2s": -447.888973,
+            "3d": -81.511751,
+            "3p": -96.707,
+            "3s": -104.824516,
+            "4d": -12.131815,
+            "4f": -3.486824,
+            "4p": -18.578652,
+            "4s": -22.078357,
+            "5d": -0.304738,
+            "5p": -2.002495,
+            "5s": -3.113936,
+            "6s": -0.162334
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.74,
+        "Boiling point": "3129 K",
+        "Brinell hardness": "2450 MN m<sup>-2</sup>",
+        "Bulk modulus": "220 GPa",
+        "Coefficient of linear thermal expansion": "14.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "19300 kg m<sup>-3</sup>",
+        "Electrical resistivity": "2.2 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>",
+        "Ionic radii": {
+            "1": 1.51,
+            "3": 0.99,
+            "5": 0.71
+        },
+        "Liquid range": "1791.67 K",
+        "Melting point": "1337.33 K",
+        "Mendeleev no": 70,
+        "Mineral hardness": "2.5",
+        "Molar volume": "10.21 cm<sup>3</sup>",
+        "Name": "Gold",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            5
+        ],
+        "Poissons ratio": "0.44",
+        "Reflectivity": "95 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "27 GPa",
+        "Shannon radii": {
+            "1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.51,
+                        "ionic_radius": 1.37
+                    }
+                }
+            },
+            "3": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.99,
+                        "ionic_radius": 0.85
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "320 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.14,
+        "Velocity of sound": "1740 m s<sup>-1</sup>",
+        "Vickers hardness": "216 MN m<sup>-2</sup>",
+        "X": 2.54,
+        "Youngs modulus": "78 GPa",
+        "Metallic radius": 1.442,
+        "iupac_ordering": 71,
+        "IUPAC ordering": 71,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            9.225554,
+            20.203,
+            30,
+            45,
+            60,
+            74,
+            94,
+            112,
+            130.1,
+            149,
+            168.2,
+            248,
+            275,
+            299,
+            324,
+            365,
+            392,
+            433,
+            487,
+            520,
+            550,
+            600,
+            650,
+            710,
+            760,
+            820,
+            870,
+            930,
+            990,
+            1040,
+            1100,
+            1150,
+            1210,
+            1475,
+            1527,
+            1584,
+            1644,
+            1702,
+            1758,
+            1845,
+            1904,
+            1967,
+            2026,
+            2261,
+            2320,
+            2383,
+            2443,
+            2640,
+            2708,
+            2870,
+            2941,
+            4888,
+            5013,
+            5156,
+            5307,
+            5452,
+            5594,
+            5846,
+            5994,
+            6156,
+            6305,
+            6724,
+            6854,
+            6997,
+            7130,
+            7760,
+            7910,
+            8210,
+            8360,
+            18040,
+            18400,
+            18790,
+            19150,
+            21470,
+            21920,
+            22500,
+            22868.1,
+            91515.82,
+            93254.3
+        ],
+        "Electron affinity": 2.30861025
+    },
+    "B": {
+        "Atomic mass": 10.811,
+        "Atomic no": 5,
+        "Atomic orbitals": {
+            "1s": -6.564347,
+            "2p": -0.136603,
+            "2s": -0.344701
+        },
+        "Atomic radius": 0.85,
+        "Atomic radius calculated": 0.87,
+        "Boiling point": "4200 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "320 GPa",
+        "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2460 kg m<sup>-3</sup>",
+        "Electrical resistivity": "&gt; 10<sup>12</sup>10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>1</sup>",
+        "ICSD oxidation states": [
+            3,
+            -3
+        ],
+        "Ionic radii": {
+            "3": 0.41
+        },
+        "Liquid range": "1851 K",
+        "Melting point": "2349 K",
+        "Mendeleev no": 86,
+        "Mineral hardness": "9.3",
+        "Molar volume": "4.39 cm<sup>3</sup>",
+        "Name": "Boron",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "III": {
+                    "": {
+                        "crystal_radius": 0.15,
+                        "ionic_radius": 0.01
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.25,
+                        "ionic_radius": 0.11
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.41,
+                        "ionic_radius": 0.27
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.92,
+        "Velocity of sound": "16200 m s<sup>-1</sup>",
+        "Vickers hardness": "49000 MN m<sup>-2</sup>",
+        "X": 2.04,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "B-10": 84.59,
+            "B-11": 40.59
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 81,
+        "IUPAC ordering": 81,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            8.298019,
+            25.15483,
+            37.93059,
+            259.3715,
+            340.2260229
+        ],
+        "Electron affinity": 0.27972325
+    },
+    "Ba": {
+        "Atomic mass": 137.327,
+        "Atomic no": 56,
+        "Atomic orbitals": {
+            "1s": -1305.743258,
+            "2p": -189.598483,
+            "2s": -200.844444,
+            "3d": -28.528933,
+            "3p": -37.536931,
+            "3s": -42.359434,
+            "4d": -3.432441,
+            "4p": -6.497622,
+            "4s": -8.257061,
+            "5p": -0.698605,
+            "5s": -1.157159,
+            "6s": -0.118967
+        },
+        "Atomic radius": 2.15,
+        "Atomic radius calculated": 2.53,
+        "Boiling point": "2143 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "9.6 GPa",
+        "Coefficient of linear thermal expansion": "20.6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "3510 kg m<sup>-3</sup>",
+        "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 1.49
+        },
+        "Liquid range": "1143 K",
+        "Melting point": "1000 K",
+        "Mendeleev no": 14,
+        "Mineral hardness": "1.25",
+        "Molar volume": "38.16 cm<sup>3</sup>",
+        "Name": "Barium",
+        "Oxidation states": [
+            2
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "4.9 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.49,
+                        "ionic_radius": 1.35
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.52,
+                        "ionic_radius": 1.38
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.56,
+                        "ionic_radius": 1.42
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.61,
+                        "ionic_radius": 1.47
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.66,
+                        "ionic_radius": 1.52
+                    }
+                },
+                "XI": {
+                    "": {
+                        "crystal_radius": 1.71,
+                        "ionic_radius": 1.57
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.75,
+                        "ionic_radius": 1.61
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "18 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.68,
+        "Velocity of sound": "1620 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.89,
+        "Youngs modulus": "13 GPa",
+        "Metallic radius": 2.236,
+        "iupac_ordering": 13,
+        "IUPAC ordering": 13,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            5.2116646,
+            10.003826,
+            35.8438,
+            47,
+            58,
+            71,
+            86,
+            101,
+            130.5,
+            146.52,
+            241,
+            267.1,
+            296,
+            325,
+            354,
+            390,
+            422,
+            455,
+            488,
+            520,
+            646,
+            679,
+            717,
+            752,
+            809,
+            846,
+            935,
+            976.62,
+            1695,
+            1776,
+            1864,
+            1958,
+            2047,
+            2142,
+            2256,
+            2349,
+            2452,
+            2547,
+            2814,
+            2901,
+            2994,
+            3081,
+            3266,
+            3363,
+            3546,
+            3640,
+            8326,
+            8565,
+            8831,
+            9077,
+            9739,
+            10023,
+            10376,
+            10616.42,
+            43485.366,
+            44561.47
+        ],
+        "Electron affinity": 0.144626
+    },
+    "Be": {
+        "Atomic mass": 9.012182,
+        "Atomic no": 4,
+        "Atomic orbitals": {
+            "1s": -3.856411,
+            "2s": -0.205744
+        },
+        "Atomic radius": 1.05,
+        "Atomic radius calculated": 1.12,
+        "Boiling point": "2742 K",
+        "Brinell hardness": "600 MN m<sup>-2</sup>",
+        "Bulk modulus": "130 GPa",
+        "Coefficient of linear thermal expansion": "11.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "1848 kg m<sup>-3</sup>",
+        "Electrical resistivity": "3.8 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 0.59
+        },
+        "Liquid range": "1182 K",
+        "Melting point": "1560 K",
+        "Mendeleev no": 77,
+        "Mineral hardness": "5.5",
+        "Molar volume": "4.85 cm<sup>3</sup>",
+        "Name": "Beryllium",
+        "Oxidation states": [
+            2
+        ],
+        "Poissons ratio": "0.032",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "132 GPa",
+        "Shannon radii": {
+            "2": {
+                "III": {
+                    "": {
+                        "crystal_radius": 0.3,
+                        "ionic_radius": 0.16
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.41,
+                        "ionic_radius": 0.27
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.59,
+                        "ionic_radius": 0.45
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.026 K",
+        "Thermal conductivity": "190 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.53,
+        "Velocity of sound": "13000 m s<sup>-1</sup>",
+        "Vickers hardness": "1670 MN m<sup>-2</sup>",
+        "X": 1.57,
+        "Youngs modulus": "287 GPa",
+        "NMR Quadrupole Moment": {
+            "Be-9": 52.88
+        },
+        "Metallic radius": 1.12,
+        "iupac_ordering": 17,
+        "IUPAC ordering": 17,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            9.322699,
+            18.21115,
+            153.896205,
+            217.7185861
+        ],
+        "Electron affinity": -0.52
+    },
+    "Bi": {
+        "Atomic mass": 208.9804,
+        "Atomic no": 83,
+        "Atomic orbitals": {
+            "1s": -2975.550959,
+            "2p": -484.716359,
+            "2s": -502.950758,
+            "3d": -95.532476,
+            "3p": -111.883393,
+            "3s": -120.613998,
+            "4d": -16.084817,
+            "4f": -6.382744,
+            "4p": -23.218641,
+            "4s": -27.07034,
+            "5d": -1.139408,
+            "5p": -3.293637,
+            "5s": -4.611934,
+            "6p": -0.180198,
+            "6s": -0.426129
+        },
+        "Atomic radius": 1.6,
+        "Atomic radius calculated": 1.43,
+        "Boiling point": "1837 K",
+        "Brinell hardness": "94.2 MN m<sup>-2</sup>",
+        "Bulk modulus": "31 GPa",
+        "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "9780 kg m<sup>-3</sup>",
+        "Electrical resistivity": "130 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>3</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3,
+            5
+        ],
+        "Ionic radii": {
+            "3": 1.17,
+            "5": 0.9
+        },
+        "Liquid range": "1292.6 K",
+        "Melting point": "544.4 K",
+        "Mendeleev no": 87,
+        "Mineral hardness": "2.25",
+        "Molar volume": "21.31 cm<sup>3</sup>",
+        "Name": "Bismuth",
+        "Oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Poissons ratio": "0.33",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "12 GPa",
+        "Shannon radii": {
+            "3": {
+                "V": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.17,
+                        "ionic_radius": 1.03
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.31,
+                        "ionic_radius": 1.17
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "8 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.07,
+        "Velocity of sound": "1790 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.02,
+        "Youngs modulus": "32 GPa",
+        "Metallic radius": 1.82,
+        "iupac_ordering": 87,
+        "IUPAC ordering": 87,
+        "Ground level": "4S°3/2",
+        "Ionization energies": [
+            7.285516,
+            16.703,
+            25.57075,
+            45.37,
+            54.856,
+            88.4,
+            103,
+            122,
+            143,
+            161.1,
+            183,
+            208,
+            229,
+            252,
+            272.6,
+            370.2,
+            409,
+            436,
+            464,
+            520,
+            550,
+            620,
+            660,
+            690,
+            750,
+            810,
+            870,
+            930,
+            990,
+            1060,
+            1120,
+            1180,
+            1250,
+            1310,
+            1380,
+            1440,
+            1500,
+            1784,
+            1840,
+            1902,
+            1967,
+            2029,
+            2090,
+            2190,
+            2253,
+            2321,
+            2385,
+            2641,
+            2703,
+            2771,
+            2835,
+            3078,
+            3151,
+            3329,
+            3401.8,
+            5599,
+            5740,
+            5892,
+            6054,
+            6208,
+            6358,
+            6648,
+            6804,
+            6977,
+            7137,
+            7580,
+            7720,
+            7870,
+            8010,
+            8780,
+            8950,
+            9270,
+            9430,
+            20130,
+            20500,
+            20920,
+            21300,
+            24150,
+            24640,
+            25260,
+            25656.9,
+            102251.76,
+            104132.8
+        ],
+        "Electron affinity": 0.94236213
+    },
+    "Bk": {
+        "Atomic mass": 247,
+        "Atomic no": 97,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "14780 kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>9</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.1,
+            "4": 0.97
+        },
+        "Liquid range": "no data K",
+        "Melting point": "1259 K",
+        "Mendeleev no": 40,
+        "Mineral hardness": "no data",
+        "Molar volume": "16.84 cm<sup>3</sup>",
+        "Name": "Berkelium",
+        "Oxidation states": [
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.97,
+                        "ionic_radius": 0.83
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.07,
+                        "ionic_radius": 0.93
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "10 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.44,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.703,
+        "iupac_ordering": 24,
+        "IUPAC ordering": 24,
+        "Ground level": "6H°15/2",
+        "Ionization energies": [
+            6.19785,
+            11.9,
+            21.6,
+            36,
+            56,
+            70.1,
+            90,
+            114,
+            130,
+            147,
+            171,
+            195,
+            218,
+            240,
+            259,
+            279,
+            303,
+            339,
+            361,
+            497,
+            526,
+            557,
+            590,
+            621,
+            652,
+            700,
+            733,
+            768,
+            800,
+            960,
+            1000,
+            1040,
+            1080,
+            1200,
+            1240,
+            1360,
+            1410,
+            1550,
+            1630,
+            1720,
+            1800,
+            1890,
+            1970,
+            2050,
+            2140,
+            2240,
+            2320,
+            2410,
+            2490,
+            2580,
+            2670,
+            3080,
+            3154,
+            3232,
+            3315,
+            3393,
+            3469,
+            3630,
+            3709,
+            3797,
+            3877,
+            4202,
+            4281,
+            4365,
+            4445,
+            4940,
+            5040,
+            5270,
+            5360,
+            8500,
+            8670,
+            8850,
+            9050,
+            9240,
+            9420,
+            9880,
+            10070,
+            10280,
+            10480,
+            11020,
+            11190,
+            11380,
+            11550,
+            13090,
+            13300,
+            13720,
+            13910,
+            28380,
+            28800,
+            29300,
+            29800,
+            35500,
+            36200,
+            37000,
+            37457.6,
+            146904.7,
+            149398
+        ],
+        "Electron affinity": -1.72
+    },
+    "Br": {
+        "Atomic mass": 79.904,
+        "Atomic no": 35,
+        "Atomic orbitals": {
+            "1s": -480.182643,
+            "2p": -55.67796,
+            "2s": -61.710022,
+            "3d": -2.52211,
+            "3p": -6.298805,
+            "3s": -8.409057,
+            "4p": -0.295334,
+            "4s": -0.720066
+        },
+        "Atomic radius": 1.15,
+        "Atomic radius calculated": 0.94,
+        "Boiling point": "332 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "1.9 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1,
+            1,
+            3,
+            5,
+            7
+        ],
+        "Critical temperature": "586 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "&gt; 10<sup>18</sup>10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>5</sup>",
+        "ICSD oxidation states": [
+            5,
+            -1
+        ],
+        "Ionic radii": {
+            "3": 0.73,
+            "5": 0.45,
+            "7": 0.53,
+            "-1": 1.82
+        },
+        "Liquid range": "66.2 K",
+        "Melting point": "265.8 K",
+        "Mendeleev no": 98,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.78 cm<sup>3</sup>",
+        "Name": "Bromine",
+        "Oxidation states": [
+            -1,
+            1,
+            3,
+            4,
+            5,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.001132",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.73,
+                        "ionic_radius": 0.59
+                    }
+                }
+            },
+            "5": {
+                "IIIPY": {
+                    "": {
+                        "crystal_radius": 0.45,
+                        "ionic_radius": 0.31
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.39,
+                        "ionic_radius": 0.25
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.53,
+                        "ionic_radius": 0.39
+                    }
+                }
+            },
+            "-1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.82,
+                        "ionic_radius": 1.96
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.12 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.85,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.96,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.14,
+        "iupac_ordering": 100,
+        "IUPAC ordering": 100,
+        "Ground level": "2P°3/2",
+        "Ionization energies": [
+            11.81381,
+            21.591,
+            34.871,
+            47.782,
+            59.595,
+            87.39,
+            103.03,
+            192.61,
+            224,
+            261,
+            301,
+            338,
+            393,
+            436,
+            481,
+            530,
+            577,
+            716.3,
+            761,
+            809.8,
+            870,
+            920.8,
+            963,
+            1070.6,
+            1119.17,
+            2731.4,
+            2869,
+            3021,
+            3169,
+            3361,
+            3523.1,
+            3735,
+            3868.986,
+            16317.011,
+            16937.127
+        ],
+        "Electron affinity": 3.3635883
+    },
+    "C": {
+        "Atomic mass": 12.0107,
+        "Atomic no": 6,
+        "Atomic orbitals": {
+            "1s": -9.947718,
+            "2p": -0.199186,
+            "2s": -0.500866
+        },
+        "Atomic radius": 0.7,
+        "Atomic radius calculated": 0.67,
+        "Boiling point": "4300 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "33 GPa",
+        "Coefficient of linear thermal expansion": "7.1 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -4,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2267 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 1000 - direction dependent10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            -4,
+            -3,
+            -2
+        ],
+        "Ionic radii": {
+            "4": 0.3
+        },
+        "Liquid range": "500 K",
+        "Melting point": "3800 K",
+        "Mendeleev no": 95,
+        "Mineral hardness": "0.5 (graphite; diamond is 10.0)(no units)",
+        "Molar volume": "5.29 cm<sup>3</sup>",
+        "Name": "Carbon",
+        "Oxidation states": [
+            -4,
+            -3,
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "27 %",
+        "Refractive index": "2.417 (diamond)(no units)",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "4": {
+                "III": {
+                    "": {
+                        "crystal_radius": 0.06,
+                        "ionic_radius": -0.08
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.29,
+                        "ionic_radius": 0.15
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.3,
+                        "ionic_radius": 0.16
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.7,
+        "Velocity of sound": "18350 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.55,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "C-11": 33.27
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 86,
+        "IUPAC ordering": 86,
+        "Ground level": "3P0",
+        "Ionization energies": [
+            11.260288,
+            24.383154,
+            47.88778,
+            64.49352,
+            392.090518,
+            489.993198
+        ],
+        "Electron affinity": 1.262113612
+    },
+    "Ca": {
+        "Atomic mass": 40.078,
+        "Atomic no": 20,
+        "Atomic orbitals": {
+            "1s": -143.935181,
+            "2p": -12.285376,
+            "2s": -15.046905,
+            "3p": -1.030572,
+            "3s": -1.706331,
+            "4s": -0.141411
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": 1.94,
+        "Boiling point": "1757 K",
+        "Brinell hardness": "167 MN m<sup>-2</sup>",
+        "Bulk modulus": "17 GPa",
+        "Coefficient of linear thermal expansion": "22.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "1550 kg m<sup>-3</sup>",
+        "Electrical resistivity": "3.4 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 1.14
+        },
+        "Liquid range": "642 K",
+        "Melting point": "1115 K",
+        "Mendeleev no": 16,
+        "Mineral hardness": "1.75",
+        "Molar volume": "26.20 cm<sup>3</sup>",
+        "Name": "Calcium",
+        "Oxidation states": [
+            2
+        ],
+        "Poissons ratio": "0.31",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "7.4 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.2,
+                        "ionic_radius": 1.06
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.12
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.32,
+                        "ionic_radius": 1.18
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.37,
+                        "ionic_radius": 1.23
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.48,
+                        "ionic_radius": 1.34
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "200 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.31,
+        "Velocity of sound": "3810 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1,
+        "Youngs modulus": "20 GPa",
+        "NMR Quadrupole Moment": {
+            "Ca-41": -66.5,
+            "Ca-43": -40.8
+        },
+        "Metallic radius": 1.976,
+        "iupac_ordering": 15,
+        "IUPAC ordering": 15,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            6.11315547,
+            11.871719,
+            50.91316,
+            67.2732,
+            84.34,
+            108.78,
+            127.21,
+            147.24,
+            188.54,
+            211.275,
+            591.6,
+            658.2,
+            728.6,
+            817.2,
+            894,
+            973.7,
+            1086.8,
+            1157.726,
+            5128.8578,
+            5469.8616
+        ],
+        "Electron affinity": 0.024551
+    },
+    "Cd": {
+        "Atomic mass": 112.411,
+        "Atomic no": 48,
+        "Atomic orbitals": {
+            "1s": -941.476646,
+            "2p": -127.63512,
+            "2s": -136.83249,
+            "3d": -14.685252,
+            "3p": -21.637522,
+            "3s": -25.379908,
+            "4d": -0.47053,
+            "4p": -2.39526,
+            "4s": -3.596069,
+            "5s": -0.204228
+        },
+        "Atomic radius": 1.55,
+        "Atomic radius calculated": 1.61,
+        "Boiling point": "1040 K",
+        "Brinell hardness": "203 MN m<sup>-2</sup>",
+        "Bulk modulus": "42 GPa",
+        "Coefficient of linear thermal expansion": "30.8 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8650 kg m<sup>-3</sup>",
+        "Electrical resistivity": "7 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 1.09
+        },
+        "Liquid range": "445.78 K",
+        "Melting point": "594.22 K",
+        "Mendeleev no": 75,
+        "Mineral hardness": "2.0",
+        "Molar volume": "13.00 cm<sup>3</sup>",
+        "Name": "Cadmium",
+        "Oxidation states": [
+            1,
+            2
+        ],
+        "Poissons ratio": "0.30",
+        "Reflectivity": "67 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "19 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.92,
+                        "ionic_radius": 0.78
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 1.01,
+                        "ionic_radius": 0.87
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.17,
+                        "ionic_radius": 1.03
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.24,
+                        "ionic_radius": 1.1
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.45,
+                        "ionic_radius": 1.31
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.517 K",
+        "Thermal conductivity": "97 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.18,
+        "Velocity of sound": "2310 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.69,
+        "Youngs modulus": "50 GPa",
+        "Metallic radius": 1.51,
+        "iupac_ordering": 75,
+        "IUPAC ordering": 75,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            8.99382,
+            16.908313,
+            37.468,
+            51,
+            67.9,
+            87,
+            105,
+            130.1,
+            150,
+            173,
+            195,
+            218,
+            305,
+            329,
+            358,
+            385,
+            421,
+            452.6,
+            513,
+            546.19,
+            963,
+            1026,
+            1095,
+            1167,
+            1237,
+            1320,
+            1401,
+            1477,
+            1558,
+            1635,
+            1852,
+            1917.9,
+            1998,
+            2091,
+            2195,
+            2250,
+            2427,
+            2498.62,
+            5839,
+            6039,
+            6257,
+            6460,
+            6869,
+            7109,
+            7414,
+            7607.95,
+            31451.062,
+            32341.49
+        ],
+        "Electron affinity": -0.72
+    },
+    "Ce": {
+        "Atomic mass": 140.116,
+        "Atomic no": 58,
+        "Atomic orbitals": {
+            "1s": -1406.148284,
+            "2p": -206.925148,
+            "2s": -218.684842,
+            "3d": -32.412569,
+            "3p": -41.938282,
+            "3s": -47.035283,
+            "4d": -4.192548,
+            "4f": -0.337442,
+            "4p": -7.532106,
+            "4s": -9.432744,
+            "5d": -0.14055,
+            "5p": -0.85011,
+            "5s": -1.369728,
+            "6s": -0.133974
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "3633 K",
+        "Brinell hardness": "412 MN m<sup>-2</sup>",
+        "Bulk modulus": "22 GPa",
+        "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6689 kg m<sup>-3</sup>",
+        "Electrical resistivity": "74 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>1</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "3": 1.15,
+            "4": 1.01
+        },
+        "Liquid range": "2565 K",
+        "Melting point": "1068 K",
+        "Mendeleev no": 32,
+        "Mineral hardness": "2.5",
+        "Molar volume": "20.69 cm<sup>3</sup>",
+        "Name": "Cerium",
+        "Oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.24",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "14 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.15,
+                        "ionic_radius": 1.01
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.21,
+                        "ionic_radius": 1.07
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.283,
+                        "ionic_radius": 1.143
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.336,
+                        "ionic_radius": 1.196
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.39,
+                        "ionic_radius": 1.25
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.48,
+                        "ionic_radius": 1.34
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.01,
+                        "ionic_radius": 0.87
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.21,
+                        "ionic_radius": 1.07
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.28,
+                        "ionic_radius": 1.14
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.022  (under pressure)K",
+        "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.42,
+        "Velocity of sound": "2100 m s<sup>-1</sup>",
+        "Vickers hardness": "270 MN m<sup>-2</sup>",
+        "X": 1.12,
+        "Youngs modulus": "34 GPa",
+        "Metallic radius": 1.707,
+        "iupac_ordering": 46,
+        "IUPAC ordering": 46,
+        "Ground level": "1G°4",
+        "Ionization energies": [
+            5.5386,
+            10.956,
+            20.1974,
+            36.906,
+            65.55,
+            77.6,
+            91,
+            106,
+            125,
+            140,
+            172,
+            192.24,
+            312,
+            340,
+            371,
+            403,
+            435,
+            472,
+            509,
+            543,
+            579,
+            613,
+            749,
+            785,
+            824,
+            862,
+            924,
+            965,
+            1060,
+            1103.5,
+            1908,
+            1994,
+            2087,
+            2185,
+            2280,
+            2378,
+            2500,
+            2600,
+            2706,
+            2806,
+            3087,
+            3176,
+            3274,
+            3366,
+            3570,
+            3672,
+            3865,
+            3963,
+            9020,
+            9269,
+            9545,
+            9803,
+            10542,
+            10840,
+            11210,
+            11459.85,
+            46840.306,
+            47965.72
+        ],
+        "Electron affinity": 0.572
+    },
+    "Cf": {
+        "Atomic mass": 251,
+        "Atomic no": 98,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "15100 kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>10</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.09,
+            "4": 0.961
+        },
+        "Liquid range": "no data K",
+        "Melting point": "1173 K",
+        "Mendeleev no": 39,
+        "Mineral hardness": "no data",
+        "Molar volume": "16.50 cm<sup>3</sup>",
+        "Name": "Californium",
+        "Oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.961,
+                        "ionic_radius": 0.821
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.06,
+                        "ionic_radius": 0.92
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.45,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.86,
+        "iupac_ordering": 23,
+        "IUPAC ordering": 23,
+        "Ground level": "5I8",
+        "Ionization energies": [
+            6.28166,
+            12,
+            22.4,
+            37.7,
+            51.9,
+            75,
+            91,
+            112.9,
+            133,
+            152,
+            178,
+            201,
+            225,
+            247,
+            265,
+            286,
+            310,
+            334,
+            368,
+            390,
+            536,
+            566,
+            597,
+            630,
+            662,
+            695,
+            744,
+            778,
+            814,
+            847,
+            1010,
+            1050,
+            1090,
+            1120,
+            1250,
+            1300,
+            1420,
+            1470,
+            1620,
+            1700,
+            1790,
+            1880,
+            1960,
+            2050,
+            2130,
+            2220,
+            2320,
+            2410,
+            2490,
+            2580,
+            2670,
+            2750,
+            3186,
+            3261,
+            3340,
+            3424,
+            3503,
+            3581,
+            3747,
+            3828,
+            3915,
+            3998,
+            4329,
+            4407,
+            4494,
+            4570,
+            5100,
+            5190,
+            5430,
+            5520,
+            8730,
+            8900,
+            9090,
+            9290,
+            9480,
+            9660,
+            10140,
+            10330,
+            10550,
+            10740,
+            11300,
+            11470,
+            11650,
+            11820,
+            13450,
+            13660,
+            14080,
+            14280,
+            29000,
+            29500,
+            30000,
+            30500,
+            36500,
+            37100,
+            37900,
+            38443.5,
+            150579.3,
+            153124
+        ],
+        "Electron affinity": -1.01
+    },
+    "Cl": {
+        "Atomic mass": 35.453,
+        "Atomic no": 17,
+        "Atomic orbitals": {
+            "1s": -100.369229,
+            "2p": -7.039982,
+            "2s": -9.187993,
+            "3p": -0.32038,
+            "3s": -0.754458
+        },
+        "Atomic radius": 1,
+        "Atomic radius calculated": 0.79,
+        "Boiling point": "239.11 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "1.1 (liquid)GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1,
+            1,
+            3,
+            5,
+            7
+        ],
+        "Critical temperature": "417 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "&gt; 10<sup>10</sup>10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>5</sup>",
+        "ICSD oxidation states": [
+            -1
+        ],
+        "Ionic radii": {
+            "5": 0.26,
+            "7": 0.41,
+            "-1": 1.67
+        },
+        "Liquid range": "67.51 K",
+        "Melting point": "171.6 K",
+        "Mendeleev no": 99,
+        "Mineral hardness": "no data",
+        "Molar volume": "17.39 cm<sup>3</sup>",
+        "Name": "Chlorine",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000773",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "5": {
+                "IIIPY": {
+                    "": {
+                        "crystal_radius": 0.26,
+                        "ionic_radius": 0.12
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.22,
+                        "ionic_radius": 0.08
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.41,
+                        "ionic_radius": 0.27
+                    }
+                }
+            },
+            "-1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.67,
+                        "ionic_radius": 1.81
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.0089 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.75,
+        "Velocity of sound": "206 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 3.16,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "Cl-35": -81.65,
+            "Cl-37": -64.35
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 101,
+        "IUPAC ordering": 101,
+        "Ground level": "2P°3/2",
+        "Ionization energies": [
+            12.967633,
+            23.81364,
+            39.8,
+            53.24,
+            67.68,
+            96.94,
+            114.2013,
+            348.306,
+            400.851,
+            456.7,
+            530,
+            591.58,
+            656.3,
+            750.23,
+            809.198,
+            3658.3438,
+            3946.2909
+        ],
+        "Electron affinity": 3.61272528
+    },
+    "Cm": {
+        "Atomic mass": 247,
+        "Atomic no": 96,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "3383 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "13510 kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>7</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.11,
+            "4": 0.99
+        },
+        "Liquid range": "1770 K",
+        "Melting point": "1613 K",
+        "Mendeleev no": 41,
+        "Mineral hardness": "no data",
+        "Molar volume": "18.05 cm<sup>3</sup>",
+        "Name": "Curium",
+        "Oxidation states": [
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.99,
+                        "ionic_radius": 0.85
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "8.8 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.45,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.743,
+        "iupac_ordering": 25,
+        "IUPAC ordering": 25,
+        "Ground level": "9D°2",
+        "Ionization energies": [
+            5.99141,
+            12.4,
+            20.1,
+            37.7,
+            51,
+            69.1,
+            97,
+            112,
+            128,
+            144,
+            167,
+            190,
+            213,
+            235,
+            253,
+            272,
+            311,
+            332,
+            460,
+            489,
+            518,
+            550,
+            580,
+            611,
+            657,
+            689,
+            723,
+            755,
+            910,
+            950,
+            990,
+            1030,
+            1140,
+            1180,
+            1300,
+            1340,
+            1480,
+            1560,
+            1650,
+            1730,
+            1810,
+            1890,
+            1980,
+            2060,
+            2160,
+            2240,
+            2320,
+            2410,
+            2490,
+            2580,
+            2976,
+            3050,
+            3125,
+            3207,
+            3284,
+            3360,
+            3515,
+            3593,
+            3679,
+            3758,
+            4078,
+            4156,
+            4239,
+            4317,
+            4791,
+            4880,
+            5110,
+            5200,
+            8270,
+            8440,
+            8620,
+            8820,
+            9000,
+            9180,
+            9630,
+            9820,
+            10020,
+            10220,
+            10760,
+            10920,
+            11100,
+            11270,
+            12740,
+            12950,
+            13350,
+            13550,
+            27740,
+            28180,
+            28700,
+            29100,
+            34600,
+            35200,
+            36000,
+            36493,
+            143299.6,
+            145743
+        ],
+        "Electron affinity": 0.28
+    },
+    "Co": {
+        "Atomic mass": 58.933195,
+        "Atomic no": 27,
+        "Atomic orbitals": {
+            "1s": -275.616639,
+            "2p": -28.152095,
+            "2s": -32.379758,
+            "3d": -0.322368,
+            "3p": -2.388285,
+            "3s": -3.651812,
+            "4s": -0.204497
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.52,
+        "Boiling point": "3200 K",
+        "Brinell hardness": "700 MN m<sup>-2</sup>",
+        "Bulk modulus": "180 GPa",
+        "Coefficient of linear thermal expansion": "13.0 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8900 kg m<sup>-3</sup>",
+        "Electrical resistivity": "6 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>7</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "2": 0.885,
+            "3": 0.75,
+            "4": 0.67
+        },
+        "Ionic radii hs": {
+            "2": 0.885,
+            "3": 0.75,
+            "4": 0.67
+        },
+        "Ionic radii ls": {
+            "2": 0.79,
+            "3": 0.685
+        },
+        "Liquid range": "1432 K",
+        "Melting point": "1768 K",
+        "Mendeleev no": 64,
+        "Mineral hardness": "5.0",
+        "Molar volume": "6.67 cm<sup>3</sup>",
+        "Name": "Cobalt",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "0.31",
+        "Reflectivity": "67 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "75 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "High Spin": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    }
+                },
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.79,
+                        "ionic_radius": 0.65
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.885,
+                        "ionic_radius": 0.745
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.04,
+                        "ionic_radius": 0.9
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "High Spin": {
+                        "crystal_radius": 0.75,
+                        "ionic_radius": 0.61
+                    },
+                    "Low Spin": {
+                        "crystal_radius": 0.685,
+                        "ionic_radius": 0.545
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.54,
+                        "ionic_radius": 0.4
+                    }
+                },
+                "VI": {
+                    "High Spin": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2,
+        "Velocity of sound": "4720 m s<sup>-1</sup>",
+        "Vickers hardness": "1043 MN m<sup>-2</sup>",
+        "X": 1.88,
+        "Youngs modulus": "209 GPa",
+        "NMR Quadrupole Moment": {
+            "Co-59": 420.3
+        },
+        "Metallic radius": 1.25,
+        "iupac_ordering": 67,
+        "IUPAC ordering": 67,
+        "Ground level": "4F9/2",
+        "Ionization energies": [
+            7.88101,
+            17.0844,
+            33.5,
+            51.27,
+            79.5,
+            102,
+            128.9,
+            157.8,
+            186.14,
+            275.4,
+            305.32,
+            336.1,
+            378.5,
+            410,
+            441.1,
+            511.96,
+            546.588,
+            1397.2,
+            1504.5,
+            1606,
+            1724,
+            1844,
+            1960.8,
+            2119.4,
+            2218.876,
+            9544.1833,
+            10012.122
+        ],
+        "Electron affinity": 0.662265
+    },
+    "Cr": {
+        "Atomic mass": 51.9961,
+        "Atomic no": 24,
+        "Atomic orbitals": {
+            "1s": -213.881191,
+            "2p": -20.526273,
+            "2s": -24.113457,
+            "3d": -0.118123,
+            "3p": -1.65423,
+            "3s": -2.649085,
+            "4s": -0.150445
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.66,
+        "Boiling point": "2944 K",
+        "Brinell hardness": "1120 MN m<sup>-2</sup>",
+        "Bulk modulus": "160 GPa",
+        "Coefficient of linear thermal expansion": "4.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3,
+            6
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7140 kg m<sup>-3</sup>",
+        "Electrical resistivity": "12.7 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>1</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Ionic radii": {
+            "2": 0.94
+        },
+        "Ionic radii hs": {
+            "2": 0.94
+        },
+        "Ionic radii ls": {
+            "2": 0.87,
+            "3": 0.755,
+            "4": 0.69,
+            "5": 0.63,
+            "6": 0.58
+        },
+        "Liquid range": "764 K",
+        "Melting point": "2180 K",
+        "Mendeleev no": 57,
+        "Mineral hardness": "8.5",
+        "Molar volume": "7.23 cm<sup>3</sup>",
+        "Name": "Chromium",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.21",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "115 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.94,
+                        "ionic_radius": 0.8
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.755,
+                        "ionic_radius": 0.615
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.55,
+                        "ionic_radius": 0.41
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.485,
+                        "ionic_radius": 0.345
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.63,
+                        "ionic_radius": 0.49
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.4,
+                        "ionic_radius": 0.26
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.58,
+                        "ionic_radius": 0.44
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "94 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.06,
+        "Velocity of sound": "5940 m s<sup>-1</sup>",
+        "Vickers hardness": "1060 MN m<sup>-2</sup>",
+        "X": 1.66,
+        "Youngs modulus": "279 GPa",
+        "NMR Quadrupole Moment": {
+            "Cr-53": -150.5
+        },
+        "Metallic radius": 1.285,
+        "iupac_ordering": 58,
+        "IUPAC ordering": 58,
+        "Ground level": "7S3",
+        "Ionization energies": [
+            6.76651,
+            16.486305,
+            30.959,
+            49.16,
+            69.46,
+            90.6349,
+            160.29,
+            184.76,
+            209.5,
+            244.5,
+            270.8,
+            296.7,
+            354.7,
+            384.163,
+            1011.6,
+            1097.2,
+            1188,
+            1294.8,
+            1394.5,
+            1495.1,
+            1634.1,
+            1721.183,
+            7481.8628,
+            7894.7992
+        ],
+        "Electron affinity": 0.6758412
+    },
+    "Cs": {
+        "Atomic mass": 132.9054519,
+        "Atomic no": 55,
+        "Atomic orbitals": {
+            "1s": -1256.738791,
+            "2p": -180.995344,
+            "2s": -191.981873,
+            "3d": -26.418398,
+            "3p": -35.166423,
+            "3s": -39.851584,
+            "4d": -2.848386,
+            "4p": -5.769326,
+            "4s": -7.455966,
+            "5p": -0.504903,
+            "5s": -0.915819,
+            "6s": -0.078699
+        },
+        "Atomic radius": 2.6,
+        "Atomic radius calculated": 2.98,
+        "Boiling point": "944 K",
+        "Brinell hardness": "0.14 MN m<sup>-2</sup>",
+        "Bulk modulus": "1.6 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "1938 K",
+        "Density of solid": "1879 kg m<sup>-3</sup>",
+        "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].6s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1
+        ],
+        "Ionic radii": {
+            "1": 1.81
+        },
+        "Liquid range": "642.41 K",
+        "Melting point": "301.59 K",
+        "Mendeleev no": 8,
+        "Mineral hardness": "0.2",
+        "Molar volume": "70.94 cm<sup>3</sup>",
+        "Name": "Cesium",
+        "Oxidation states": [
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.81,
+                        "ionic_radius": 1.67
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.88,
+                        "ionic_radius": 1.74
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.92,
+                        "ionic_radius": 1.78
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.95,
+                        "ionic_radius": 1.81
+                    }
+                },
+                "XI": {
+                    "": {
+                        "crystal_radius": 1.99,
+                        "ionic_radius": 1.85
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 2.02,
+                        "ionic_radius": 1.88
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "36 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 3.43,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.79,
+        "Youngs modulus": "1.7 GPa",
+        "Metallic radius": 2.719,
+        "iupac_ordering": 7,
+        "IUPAC ordering": 7,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            3.89390572743,
+            23.15745,
+            33.195,
+            43,
+            56,
+            69.1,
+            82.9,
+            110.1,
+            125.61,
+            213.3,
+            233,
+            261,
+            289,
+            316,
+            352,
+            382,
+            413,
+            445,
+            476,
+            597,
+            629,
+            666,
+            700,
+            753,
+            791,
+            875,
+            916.1,
+            1592,
+            1672,
+            1757,
+            1848,
+            1936,
+            2029,
+            2137,
+            2230,
+            2329,
+            2422,
+            2683,
+            2767,
+            2859,
+            2945,
+            3118,
+            3214,
+            3392,
+            3485,
+            7989,
+            8224,
+            8484,
+            8726,
+            9350,
+            9629,
+            9974,
+            10208.78,
+            41861.075,
+            42912.99
+        ],
+        "Electron affinity": 0.47163025
+    },
+    "Cu": {
+        "Atomic mass": 63.546,
+        "Atomic no": 29,
+        "Atomic orbitals": {
+            "1s": -320.78852,
+            "2p": -33.481247,
+            "2s": -38.14131,
+            "3d": -0.202272,
+            "3p": -2.609244,
+            "3s": -4.057453,
+            "4s": -0.172056
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.45,
+        "Boiling point": "3200 K",
+        "Brinell hardness": "874 MN m<sup>-2</sup>",
+        "Bulk modulus": "140 GPa",
+        "Coefficient of linear thermal expansion": "16.5 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8920 kg m<sup>-3</sup>",
+        "Electrical resistivity": "1.72 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "1": 0.91,
+            "2": 0.87,
+            "3": 0.68
+        },
+        "Liquid range": "1842.23 K",
+        "Melting point": "1357.77 K",
+        "Mendeleev no": 72,
+        "Mineral hardness": "3.0",
+        "Molar volume": "7.11 cm<sup>3</sup>",
+        "Name": "Copper",
+        "Oxidation states": [
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.34",
+        "Reflectivity": "90 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "48 GPa",
+        "Shannon radii": {
+            "1": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.6,
+                        "ionic_radius": 0.46
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.91,
+                        "ionic_radius": 0.77
+                    }
+                }
+            },
+            "2": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                },
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.79,
+                        "ionic_radius": 0.65
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.68,
+                        "ionic_radius": 0.54
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "400 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.96,
+        "Velocity of sound": "3570 m s<sup>-1</sup>",
+        "Vickers hardness": "369 MN m<sup>-2</sup>",
+        "X": 1.9,
+        "Youngs modulus": "130 GPa",
+        "NMR Quadrupole Moment": {
+            "Cu-63": -220.15,
+            "Cu-65": -204.14
+        },
+        "Metallic radius": 1.278,
+        "iupac_ordering": 73,
+        "IUPAC ordering": 73,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            7.72638,
+            20.29239,
+            36.841,
+            57.38,
+            79.8,
+            103,
+            139,
+            166,
+            198,
+            232.2,
+            265.33,
+            367,
+            401,
+            436,
+            483.1,
+            518.7,
+            552.8,
+            632.5,
+            670.608,
+            1690.5,
+            1800,
+            1918,
+            2044,
+            2179.4,
+            2307.3,
+            2479.1,
+            2586.954,
+            11062.4313,
+            11567.613
+        ],
+        "Electron affinity": 1.235784
+    },
+    "Dy": {
+        "Atomic mass": 162.5,
+        "Atomic no": 66,
+        "Atomic orbitals": {
+            "1s": -1843.229585,
+            "2p": -281.558531,
+            "2s": -295.342856,
+            "3d": -47.4867,
+            "3p": -59.091931,
+            "3s": -65.299442,
+            "4d": -5.686352,
+            "4f": -0.265302,
+            "4p": -10.094091,
+            "4s": -12.551251,
+            "5p": -0.90349,
+            "5s": -1.547977,
+            "6s": -0.132769
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.28,
+        "Boiling point": "2840 K",
+        "Brinell hardness": "500 MN m<sup>-2</sup>",
+        "Bulk modulus": "41 GPa",
+        "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8551 kg m<sup>-3</sup>",
+        "Electrical resistivity": "92.6 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>10</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.21,
+            "3": 1.052
+        },
+        "Liquid range": "1160 K",
+        "Melting point": "1680 K",
+        "Mendeleev no": 24,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.01 cm<sup>3</sup>",
+        "Name": "Dysprosium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.25",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "25 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.21,
+                        "ionic_radius": 1.07
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.27,
+                        "ionic_radius": 1.13
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.33,
+                        "ionic_radius": 1.19
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.052,
+                        "ionic_radius": 0.912
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.167,
+                        "ionic_radius": 1.027
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.223,
+                        "ionic_radius": 1.083
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.31,
+        "Velocity of sound": "2710 m s<sup>-1</sup>",
+        "Vickers hardness": "540 MN m<sup>-2</sup>",
+        "X": 1.22,
+        "Youngs modulus": "61 GPa",
+        "Metallic radius": 1.773,
+        "iupac_ordering": 38,
+        "IUPAC ordering": 38,
+        "Ground level": "5I8",
+        "Ionization energies": [
+            5.93905,
+            11.647,
+            22.89,
+            41.23,
+            62.1,
+            93,
+            110,
+            127,
+            152,
+            170,
+            192,
+            224,
+            259,
+            279,
+            300,
+            332,
+            366,
+            399,
+            431,
+            464.9,
+            664,
+            702,
+            743,
+            786,
+            827,
+            872,
+            924,
+            969,
+            1014,
+            1059,
+            1232,
+            1275,
+            1325,
+            1371,
+            1468,
+            1520,
+            1638,
+            1691.7,
+            2882,
+            2987,
+            3098,
+            3217,
+            3331,
+            3445,
+            3607,
+            3725,
+            3852,
+            3970,
+            4303,
+            4407,
+            4523,
+            4629,
+            4945,
+            5066,
+            5296,
+            5412,
+            12081,
+            12370,
+            12690,
+            12986,
+            14144,
+            14495,
+            14936,
+            15228.06,
+            61736.56,
+            63073.5
+        ],
+        "Electron affinity": 0.352
+    },
+    "Er": {
+        "Atomic mass": 167.259,
+        "Atomic no": 68,
+        "Atomic orbitals": {
+            "1s": -1961.799176,
+            "2p": -302.01827,
+            "2s": -316.310631,
+            "3d": -51.682149,
+            "3p": -63.818655,
+            "3s": -70.310142,
+            "4d": -6.127443,
+            "4f": -0.278577,
+            "4p": -10.819574,
+            "4s": -13.423547,
+            "5p": -0.935202,
+            "5s": -1.616073,
+            "6s": -0.134905
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.26,
+        "Boiling point": "3141 K",
+        "Brinell hardness": "814 MN m<sup>-2</sup>",
+        "Bulk modulus": "44 GPa",
+        "Coefficient of linear thermal expansion": "12.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "9066 kg m<sup>-3</sup>",
+        "Electrical resistivity": "86.0 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>12</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.03
+        },
+        "Liquid range": "1371 K",
+        "Melting point": "1802 K",
+        "Mendeleev no": 22,
+        "Mineral hardness": "no data",
+        "Molar volume": "18.46 cm<sup>3</sup>",
+        "Name": "Erbium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "0.24",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "28 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.03,
+                        "ionic_radius": 0.89
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.085,
+                        "ionic_radius": 0.945
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.144,
+                        "ionic_radius": 1.004
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.202,
+                        "ionic_radius": 1.062
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.29,
+        "Velocity of sound": "2830 m s<sup>-1</sup>",
+        "Vickers hardness": "589 MN m<sup>-2</sup>",
+        "X": 1.24,
+        "Youngs modulus": "70 GPa",
+        "Metallic radius": 1.756,
+        "iupac_ordering": 36,
+        "IUPAC ordering": 36,
+        "Ground level": "3H6",
+        "Ionization energies": [
+            6.1077,
+            11.916,
+            22.7,
+            42.42,
+            65.1,
+            96,
+            114,
+            131,
+            158,
+            177,
+            201,
+            235,
+            268,
+            290,
+            311,
+            345,
+            381,
+            415,
+            450,
+            486,
+            520,
+            555,
+            770,
+            810,
+            853,
+            899,
+            943,
+            989,
+            1046,
+            1092,
+            1142,
+            1188,
+            1370,
+            1416,
+            1468,
+            1516,
+            1625,
+            1678,
+            1803,
+            1858.5,
+            3157,
+            3265,
+            3381,
+            3505,
+            3624,
+            3742,
+            3916,
+            4038,
+            4170,
+            4294,
+            4639,
+            4748,
+            4866,
+            4978,
+            5329,
+            5455,
+            5695,
+            5815,
+            12918,
+            13217,
+            13548,
+            13855,
+            15146,
+            15511,
+            15971,
+            16274.56,
+            65848.24,
+            67241.9
+        ],
+        "Electron affinity": 0.312
+    },
+    "Es": {
+        "Atomic mass": 252,
+        "Atomic no": 99,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>11</sup>.7s<sup>2</sup>",
+        "Liquid range": "no data K",
+        "Melting point": "1133 K",
+        "Mendeleev no": 38,
+        "Mineral hardness": "no data",
+        "Molar volume": "28.52 cm<sup>3</sup>",
+        "Name": "Einsteinium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.45,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.86,
+        "iupac_ordering": 22,
+        "IUPAC ordering": 22,
+        "Ground level": "4I°15/2",
+        "Ionization energies": [
+            6.36758,
+            12.2,
+            22.7,
+            38.8,
+            54.1,
+            71,
+            97,
+            112.9,
+            137,
+            157,
+            180,
+            206,
+            231,
+            252,
+            270,
+            294,
+            317,
+            342,
+            367,
+            398,
+            421,
+            576,
+            606,
+            638,
+            672,
+            705,
+            738,
+            790,
+            824,
+            861,
+            895,
+            1060,
+            1100,
+            1140,
+            1180,
+            1310,
+            1360,
+            1480,
+            1530,
+            1690,
+            1780,
+            1870,
+            1950,
+            2040,
+            2130,
+            2220,
+            2300,
+            2410,
+            2490,
+            2580,
+            2680,
+            2760,
+            2850,
+            3294,
+            3370,
+            3449,
+            3535,
+            3616,
+            3694,
+            3866,
+            3947,
+            4038,
+            4120,
+            4456,
+            4537,
+            4620,
+            4700,
+            5260,
+            5350,
+            5600,
+            5690,
+            8960,
+            9140,
+            9330,
+            9530,
+            9720,
+            9910,
+            10400,
+            10590,
+            10810,
+            11010,
+            11570,
+            11740,
+            11930,
+            12110,
+            13810,
+            14030,
+            14460,
+            14700,
+            29700,
+            30100,
+            30700,
+            31100,
+            37400,
+            38100,
+            38900,
+            39451.4,
+            154328.1,
+            156926
+        ],
+        "Electron affinity": -0.3
+    },
+    "Eu": {
+        "Atomic mass": 151.964,
+        "Atomic no": 63,
+        "Atomic orbitals": {
+            "1s": -1672.309322,
+            "2p": -252.176697,
+            "2s": -265.199534,
+            "3d": -41.465518,
+            "3p": -52.281987,
+            "3s": -58.068128,
+            "4d": -5.03242,
+            "4f": -0.232773,
+            "4p": -9.025455,
+            "4s": -11.267747,
+            "5p": -0.853575,
+            "5s": -1.444087,
+            "6s": -0.129426
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": 2.31,
+        "Boiling point": "1800 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "8.3 GPa",
+        "Coefficient of linear thermal expansion": "35 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "5244 kg m<sup>-3</sup>",
+        "Electrical resistivity": "90 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>7</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.31,
+            "3": 1.087
+        },
+        "Liquid range": "701 K",
+        "Melting point": "1099 K",
+        "Mendeleev no": 18,
+        "Mineral hardness": "no data",
+        "Molar volume": "28.97 cm<sup>3</sup>",
+        "Name": "Europium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.15",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "7.9 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.31,
+                        "ionic_radius": 1.17
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.34,
+                        "ionic_radius": 1.2
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.39,
+                        "ionic_radius": 1.25
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.44,
+                        "ionic_radius": 1.3
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.49,
+                        "ionic_radius": 1.35
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.087,
+                        "ionic_radius": 0.947
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.15,
+                        "ionic_radius": 1.01
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.206,
+                        "ionic_radius": 1.066
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.12
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "14 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.35,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "167 MN m<sup>-2</sup>",
+        "X": 1.2,
+        "Youngs modulus": "18 GPa",
+        "Metallic radius": 2.041,
+        "iupac_ordering": 41,
+        "IUPAC ordering": 41,
+        "Ground level": "8S°7/2",
+        "Ionization energies": [
+            5.670385,
+            11.24,
+            24.84,
+            42.94,
+            63.2,
+            89,
+            105,
+            120,
+            144,
+            161,
+            183,
+            213,
+            243,
+            263,
+            281,
+            311,
+            344.4,
+            518,
+            553,
+            590,
+            630,
+            667,
+            709,
+            755,
+            795,
+            838,
+            879,
+            1037,
+            1078,
+            1124,
+            1167,
+            1249,
+            1296,
+            1406,
+            1456.06,
+            2495,
+            2591,
+            2697,
+            2807,
+            2914,
+            3022,
+            3168,
+            3279,
+            3398,
+            3510,
+            3823,
+            3921,
+            4031,
+            4131,
+            4400,
+            4513,
+            4729,
+            4838,
+            10880,
+            11153,
+            11457,
+            11739,
+            12718,
+            13050,
+            13462,
+            13738.58,
+            55865.92,
+            57120.64
+        ],
+        "Electron affinity": 0.11613
+    },
+    "F": {
+        "Atomic mass": 18.9984032,
+        "Atomic no": 9,
+        "Atomic orbitals": {
+            "1s": -24.189391,
+            "2p": -0.415606,
+            "2s": -1.086859
+        },
+        "Atomic radius": 0.5,
+        "Atomic radius calculated": 0.42,
+        "Boiling point": "85.03 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1
+        ],
+        "Critical temperature": "144 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>5</sup>",
+        "ICSD oxidation states": [
+            -1
+        ],
+        "Ionic radii": {
+            "7": 0.22,
+            "-1": 1.19
+        },
+        "Liquid range": "31.5 K",
+        "Melting point": "53.53 K",
+        "Mendeleev no": 102,
+        "Mineral hardness": "no data",
+        "Molar volume": "11.20 cm<sup>3</sup>",
+        "Name": "Fluorine",
+        "Oxidation states": [
+            -1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000195",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "7": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.22,
+                        "ionic_radius": 0.08
+                    }
+                }
+            },
+            "-1": {
+                "II": {
+                    "": {
+                        "crystal_radius": 1.145,
+                        "ionic_radius": 1.285
+                    }
+                },
+                "III": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.3
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.17,
+                        "ionic_radius": 1.31
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.19,
+                        "ionic_radius": 1.33
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.0277 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.47,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 3.98,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "F-19": -94.2
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 102,
+        "IUPAC ordering": 102,
+        "Ground level": "2P°3/2",
+        "Ionization energies": [
+            17.42282,
+            34.97081,
+            62.70798,
+            87.175,
+            114.249,
+            157.16311,
+            185.1868,
+            953.89805,
+            1103.11748
+        ],
+        "Electron affinity": 3.401189824
+    },
+    "Fe": {
+        "Atomic mass": 55.845,
+        "Atomic no": 26,
+        "Atomic orbitals": {
+            "1s": -254.225505,
+            "2p": -25.551766,
+            "2s": -29.56486,
+            "3d": -0.295049,
+            "3p": -2.187523,
+            "3s": -3.360621,
+            "4s": -0.197978
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.56,
+        "Boiling point": "3134 K",
+        "Brinell hardness": "490 MN m<sup>-2</sup>",
+        "Bulk modulus": "170 GPa",
+        "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7874 kg m<sup>-3</sup>",
+        "Electrical resistivity": "10 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>6</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "2": 0.92,
+            "3": 0.785
+        },
+        "Ionic radii hs": {
+            "2": 0.92,
+            "3": 0.785
+        },
+        "Ionic radii ls": {
+            "2": 0.75,
+            "3": 0.69,
+            "4": 0.725,
+            "6": 0.39
+        },
+        "Liquid range": "1323 K",
+        "Melting point": "1811 K",
+        "Mendeleev no": 61,
+        "Mineral hardness": "4.0",
+        "Molar volume": "7.09 cm<sup>3</sup>",
+        "Name": "Iron",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.29",
+        "Reflectivity": "65 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "82 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "High Spin": {
+                        "crystal_radius": 0.77,
+                        "ionic_radius": 0.63
+                    }
+                },
+                "IVSQ": {
+                    "High Spin": {
+                        "crystal_radius": 0.78,
+                        "ionic_radius": 0.64
+                    }
+                },
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.75,
+                        "ionic_radius": 0.61
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.92,
+                        "ionic_radius": 0.78
+                    }
+                },
+                "VIII": {
+                    "High Spin": {
+                        "crystal_radius": 1.06,
+                        "ionic_radius": 0.92
+                    }
+                }
+            },
+            "3": {
+                "IV": {
+                    "High Spin": {
+                        "crystal_radius": 0.63,
+                        "ionic_radius": 0.49
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                },
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.785,
+                        "ionic_radius": 0.645
+                    }
+                },
+                "VIII": {
+                    "High Spin": {
+                        "crystal_radius": 0.92,
+                        "ionic_radius": 0.78
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.725,
+                        "ionic_radius": 0.585
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.39,
+                        "ionic_radius": 0.25
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "80 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.04,
+        "Velocity of sound": "4910 m s<sup>-1</sup>",
+        "Vickers hardness": "608 MN m<sup>-2</sup>",
+        "X": 1.83,
+        "Youngs modulus": "211 GPa",
+        "NMR Quadrupole Moment": {
+            "Fe-57": 160
+        },
+        "Metallic radius": 1.277,
+        "iupac_ordering": 64,
+        "IUPAC ordering": 64,
+        "Ground level": "5D4",
+        "Ionization energies": [
+            7.9024681,
+            16.19921,
+            30.651,
+            54.91,
+            75,
+            98.985,
+            124.976,
+            151.06,
+            233.6,
+            262.1,
+            290.9,
+            330.8,
+            361,
+            392.2,
+            456.2,
+            489.312,
+            1262.7,
+            1357.8,
+            1460,
+            1575.6,
+            1687,
+            1798.4,
+            1950.4,
+            2045.759,
+            8828.1879,
+            9277.6818
+        ],
+        "Electron affinity": 0.15323634
+    },
+    "Fm": {
+        "Atomic mass": 257,
+        "Atomic no": 100,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>12</sup>.7s<sup>2</sup>",
+        "Liquid range": "no data K",
+        "Melting point": "about 1800 K",
+        "Mendeleev no": 37,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Fermium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.45,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 21,
+        "IUPAC ordering": 21,
+        "Ground level": "3H6",
+        "Ionization energies": [
+            6.5,
+            12.4,
+            23.2,
+            39.3,
+            55,
+            74,
+            93,
+            120,
+            136,
+            162,
+            185,
+            209,
+            237,
+            257,
+            276,
+            300,
+            326,
+            351,
+            377,
+            402,
+            430,
+            453,
+            616,
+            647,
+            680,
+            716,
+            749,
+            782,
+            837,
+            871,
+            909,
+            944,
+            1110,
+            1150,
+            1190,
+            1230,
+            1370,
+            1420,
+            1550,
+            1600,
+            1770,
+            1850,
+            1940,
+            2030,
+            2120,
+            2210,
+            2300,
+            2390,
+            2490,
+            2590,
+            2680,
+            2760,
+            2850,
+            2950,
+            3403,
+            3480,
+            3561,
+            3647,
+            3730,
+            3810,
+            3986,
+            4070,
+            4160,
+            4245,
+            4586,
+            4670,
+            4760,
+            4840,
+            5420,
+            5510,
+            5760,
+            5860,
+            9200,
+            9370,
+            9570,
+            9770,
+            9970,
+            10160,
+            10660,
+            10860,
+            11080,
+            11280,
+            11850,
+            12020,
+            12220,
+            12390,
+            14180,
+            14400,
+            14800,
+            15000,
+            30300,
+            30800,
+            31300,
+            31800,
+            38400,
+            39100,
+            40000,
+            40482.2,
+            158152.5,
+            160804
+        ],
+        "Electron affinity": 0.35
+    },
+    "Fr": {
+        "Atomic mass": 223,
+        "Atomic no": 87,
+        "Atomic orbitals": {
+            "1s": -3283.263399,
+            "2p": -542.41424,
+            "2s": -561.73045,
+            "3d": -111.085223,
+            "3p": -128.607136,
+            "3s": -137.959632,
+            "4d": -20.812462,
+            "4f": -10.050648,
+            "4p": -28.648131,
+            "4s": -32.861013,
+            "5d": -2.360991,
+            "5p": -4.97328,
+            "5s": -6.509516,
+            "6p": -0.466197,
+            "6s": -0.841848,
+            "7s": -0.076176
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].7s<sup>1</sup>",
+        "Ionic radii": {
+            "1": 1.94
+        },
+        "Liquid range": "no data K",
+        "Melting point": "maybe about 300 K",
+        "Mendeleev no": 7,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Francium",
+        "Oxidation states": [
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.94,
+                        "ionic_radius": 1.8
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 3.48,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.7,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 6,
+        "IUPAC ordering": 6,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            4.0727411,
+            22.4,
+            33.5,
+            39.1,
+            50,
+            67,
+            80,
+            106,
+            120,
+            179,
+            200,
+            222.1,
+            245,
+            269,
+            293,
+            324,
+            349,
+            375,
+            400,
+            530,
+            560,
+            590,
+            620,
+            690,
+            720,
+            810,
+            850,
+            910,
+            980,
+            1040,
+            1110,
+            1180,
+            1250,
+            1320,
+            1380,
+            1460,
+            1530,
+            1600,
+            1670,
+            1740,
+            1810,
+            2119,
+            2182,
+            2247,
+            2317,
+            2384,
+            2450,
+            2564,
+            2631,
+            2706,
+            2774,
+            3049,
+            3115,
+            3190,
+            3257,
+            3556,
+            3635,
+            3828,
+            3907,
+            6365,
+            6516,
+            6678,
+            6849,
+            7013,
+            7172,
+            7500,
+            7670,
+            7850,
+            8020,
+            8500,
+            8640,
+            8800,
+            8950,
+            9890,
+            10070,
+            10420,
+            10590,
+            22330,
+            22730,
+            23170,
+            23570,
+            27060,
+            27590,
+            28260,
+            28683.4,
+            113817.2,
+            115859
+        ],
+        "Electron affinity": 0.486
+    },
+    "Ga": {
+        "Atomic mass": 69.723,
+        "Atomic no": 31,
+        "Atomic orbitals": {
+            "1s": -370.170639,
+            "2p": -40.093339,
+            "2s": -45.200869,
+            "3d": -0.736204,
+            "3p": -3.584666,
+            "3s": -5.241645,
+            "4p": -0.101634,
+            "4s": -0.328019
+        },
+        "Atomic radius": 1.3,
+        "Atomic radius calculated": 1.36,
+        "Boiling point": "2477 K",
+        "Brinell hardness": "60 MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "120 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "5904 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about  14 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>1</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "3": 0.76
+        },
+        "Liquid range": "2174.09 K",
+        "Melting point": "302.91 K",
+        "Mendeleev no": 81,
+        "Mineral hardness": "1.5",
+        "Molar volume": "11.80 cm<sup>3</sup>",
+        "Name": "Gallium",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.61,
+                        "ionic_radius": 0.47
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.083 K",
+        "Thermal conductivity": "29 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.87,
+        "Velocity of sound": "2740 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.81,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.35,
+        "iupac_ordering": 79,
+        "IUPAC ordering": 79,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            5.999302,
+            20.51514,
+            30.72576,
+            63.241,
+            86.01,
+            112.7,
+            140.8,
+            169.9,
+            211,
+            244,
+            280,
+            319,
+            356,
+            471.2,
+            508.8,
+            548.3,
+            599.8,
+            640,
+            677,
+            765.7,
+            807.308,
+            2010,
+            2129,
+            2258,
+            2391,
+            2543.9,
+            2683,
+            2868,
+            2984.426,
+            12696.5575,
+            13239.489
+        ],
+        "Electron affinity": 0.3012011
+    },
+    "Gd": {
+        "Atomic mass": 157.25,
+        "Atomic no": 64,
+        "Atomic orbitals": {
+            "1s": -1728.625195,
+            "2p": -262.081616,
+            "2s": -275.36313,
+            "3d": -43.754556,
+            "3p": -54.836922,
+            "3s": -60.764408,
+            "4d": -5.531835,
+            "4f": -0.489012,
+            "4p": -9.669866,
+            "4s": -11.986486,
+            "5d": -0.12722,
+            "5p": -0.978749,
+            "5s": -1.608477,
+            "6s": -0.143627
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": 2.33,
+        "Boiling point": "3523 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "38 GPa",
+        "Coefficient of linear thermal expansion": "9.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7901 kg m<sup>-3</sup>",
+        "Electrical resistivity": "131 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>7</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.075
+        },
+        "Liquid range": "1938 K",
+        "Melting point": "1585 K",
+        "Mendeleev no": 27,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.90 cm<sup>3</sup>",
+        "Name": "Gadolinium",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "0.26",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "22 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.078,
+                        "ionic_radius": 0.938
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.193,
+                        "ionic_radius": 1.053
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.247,
+                        "ionic_radius": 1.107
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.083 K",
+        "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.34,
+        "Velocity of sound": "2680 m s<sup>-1</sup>",
+        "Vickers hardness": "570 MN m<sup>-2</sup>",
+        "X": 1.2,
+        "Youngs modulus": "55 GPa",
+        "Metallic radius": 1.802,
+        "iupac_ordering": 40,
+        "IUPAC ordering": 40,
+        "Ground level": "9D°2",
+        "Ionization energies": [
+            6.1498,
+            12.076,
+            20.54,
+            44.44,
+            64.8,
+            89,
+            106,
+            123,
+            144,
+            165,
+            183,
+            213,
+            246,
+            268,
+            288,
+            319,
+            352,
+            384.4,
+            565,
+            601,
+            639,
+            680,
+            719,
+            761,
+            810,
+            851,
+            895,
+            937,
+            1100,
+            1142,
+            1189,
+            1233,
+            1321,
+            1368,
+            1481,
+            1532.3,
+            2621,
+            2720,
+            2827,
+            2941,
+            3050,
+            3160,
+            3312,
+            3424,
+            3546,
+            3660,
+            3980,
+            4080,
+            4191,
+            4294,
+            4578,
+            4693,
+            4914,
+            5025,
+            11273,
+            11552,
+            11861,
+            12147,
+            13183,
+            13521,
+            13943,
+            14224.57,
+            57783.9,
+            59065.53
+        ],
+        "Electron affinity": 0.137
+    },
+    "Ge": {
+        "Atomic mass": 72.64,
+        "Atomic no": 32,
+        "Atomic orbitals": {
+            "1s": -396.292991,
+            "2p": -43.720129,
+            "2s": -49.055282,
+            "3d": -1.117316,
+            "3p": -4.194822,
+            "3s": -5.961472,
+            "4p": -0.149882,
+            "4s": -0.426523
+        },
+        "Atomic radius": 1.25,
+        "Atomic radius calculated": 1.25,
+        "Boiling point": "3093 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -4,
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "5323 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 50000 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "2": 0.87,
+            "4": 0.67
+        },
+        "Liquid range": "1881.6 K",
+        "Melting point": "1211.4 K",
+        "Mendeleev no": 84,
+        "Mineral hardness": "6.0",
+        "Molar volume": "13.63 cm<sup>3</sup>",
+        "Name": "Germanium",
+        "Oxidation states": [
+            -4,
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.53,
+                        "ionic_radius": 0.39
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "60 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.11,
+        "Velocity of sound": "5400 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.01,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.39,
+        "iupac_ordering": 84,
+        "IUPAC ordering": 84,
+        "Ground level": "3P0",
+        "Ionization energies": [
+            7.899435,
+            15.93461,
+            34.0576,
+            45.7155,
+            90.5,
+            115.9,
+            144.9,
+            176.4,
+            212.5,
+            252.1,
+            286,
+            326,
+            367,
+            407,
+            527.9,
+            567.3,
+            609.1,
+            662.8,
+            706.7,
+            744,
+            837.1,
+            880.44,
+            2180.1,
+            2304,
+            2439,
+            2575,
+            2737.1,
+            2881.9,
+            3074,
+            3194.293,
+            13557.4208,
+            14119.43
+        ],
+        "Electron affinity": 1.232676413
+    },
+    "H": {
+        "Atomic mass": 1.00794,
+        "Atomic mass no": 1,
+        "Atomic no": 1,
+        "Atomic orbitals": {
+            "1s": -0.233471
+        },
+        "Atomic radius": 0.25,
+        "Atomic radius calculated": 0.53,
+        "Boiling point": "20.28 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1,
+            1
+        ],
+        "Critical temperature": "33 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "1s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1,
+            -1
+        ],
+        "Is named isotope": false,
+        "Liquid range": "6.27 K",
+        "Melting point": "14.01 K",
+        "Mendeleev no": 103,
+        "Mineral hardness": "no data",
+        "Molar volume": "11.42 cm<sup>3</sup>",
+        "Name": "Hydrogen",
+        "Oxidation states": [
+            -1,
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000132 (gas; liquid 1.12)(no units)",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "1": {
+                "I": {
+                    "": {
+                        "crystal_radius": -0.24,
+                        "ionic_radius": -0.38
+                    }
+                },
+                "II": {
+                    "": {
+                        "crystal_radius": -0.04,
+                        "ionic_radius": -0.18
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.1805 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.1,
+        "Velocity of sound": "1270 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "H-2": 2.86
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 92,
+        "IUPAC ordering": 92,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            13.598434599702
+        ],
+        "Electron affinity": 0.754598
+    },
+    "He": {
+        "Atomic mass": 4.002602,
+        "Atomic no": 2,
+        "Atomic orbitals": {
+            "1s": -0.570425
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": 0.31,
+        "Boiling point": "4.22 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "5.19 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "1s<sup>2</sup>",
+        "Liquid range": "3.27 K",
+        "Max oxidation state": 0,
+        "Melting point": "0.95 K",
+        "Mendeleev no": 1,
+        "Min oxidation state": 0,
+        "Mineral hardness": "no data",
+        "Molar volume": "21.0 cm<sup>3</sup>",
+        "Name": "Helium",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000035 (gas; liquid 1.028)(no units)",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.1513 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.4,
+        "Velocity of sound": "970 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 5,
+        "IUPAC ordering": 5,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            24.587389011,
+            54.417765486
+        ],
+        "Electron affinity": -0.52
+    },
+    "Hf": {
+        "Atomic mass": 178.49,
+        "Atomic no": 72,
+        "Atomic orbitals": {
+            "1s": -2210.65199,
+            "2p": -345.687023,
+            "2s": -361.006527,
+            "3d": -61.231443,
+            "3p": -74.452656,
+            "3s": -81.522812,
+            "4d": -7.676638,
+            "4f": -0.871574,
+            "4p": -12.971211,
+            "4s": -15.883625,
+            "5d": -0.143805,
+            "5p": -1.246441,
+            "5s": -2.049828,
+            "6s": -0.166465
+        },
+        "Atomic radius": 1.55,
+        "Atomic radius calculated": 2.08,
+        "Boiling point": "4876 K",
+        "Brinell hardness": "1700 MN m<sup>-2</sup>",
+        "Bulk modulus": "110 GPa",
+        "Coefficient of linear thermal expansion": "5.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "13310 kg m<sup>-3</sup>",
+        "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            4
+        ],
+        "Ionic radii": {
+            "4": 0.85
+        },
+        "Liquid range": "2370 K",
+        "Melting point": "2506 K",
+        "Mendeleev no": 50,
+        "Mineral hardness": "5.5",
+        "Molar volume": "13.44 cm<sup>3</sup>",
+        "Name": "Hafnium",
+        "Oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.37",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "30 GPa",
+        "Shannon radii": {
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.85,
+                        "ionic_radius": 0.71
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.97,
+                        "ionic_radius": 0.83
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.128 K",
+        "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.23,
+        "Velocity of sound": "3010 m s<sup>-1</sup>",
+        "Vickers hardness": "1760 MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "78 GPa",
+        "Metallic radius": 1.58,
+        "iupac_ordering": 50,
+        "IUPAC ordering": 50,
+        "Ground level": "3F2",
+        "Ionization energies": [
+            6.82507,
+            14.61,
+            22.55,
+            33.37,
+            68.37,
+            98,
+            118,
+            137,
+            157,
+            187,
+            209,
+            230,
+            270,
+            310,
+            334,
+            359,
+            399,
+            440,
+            481,
+            520,
+            570,
+            610,
+            650,
+            690,
+            730,
+            772,
+            1002,
+            1047,
+            1094,
+            1146,
+            1195,
+            1245,
+            1311,
+            1362,
+            1417,
+            1467,
+            1669,
+            1719,
+            1776,
+            1827,
+            1963,
+            2022,
+            2159,
+            2218.9,
+            3741,
+            3858,
+            3984,
+            4118,
+            4246,
+            4372,
+            4573,
+            4703,
+            4846,
+            4980,
+            5350,
+            5468,
+            5595,
+            5713,
+            6149,
+            6284,
+            6545,
+            6674,
+            14678,
+            14999,
+            15351,
+            15680,
+            17280,
+            17680,
+            18180,
+            18502.32,
+            74565.93,
+            76077.8
+        ],
+        "Electron affinity": 0.17807
+    },
+    "Hg": {
+        "Atomic mass": 200.59,
+        "Atomic no": 80,
+        "Atomic orbitals": {
+            "1s": -2755.022637,
+            "2p": -443.848676,
+            "2s": -461.27864,
+            "3d": -84.845492,
+            "3p": -100.328031,
+            "3s": -108.597921,
+            "4d": -13.019221,
+            "4f": -4.110291,
+            "4p": -19.636187,
+            "4s": -23.222921,
+            "5d": -0.452552,
+            "5p": -2.261975,
+            "5s": -3.423486,
+            "6s": -0.205137
+        },
+        "Atomic radius": 1.5,
+        "Atomic radius calculated": 1.71,
+        "Boiling point": "629.88 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "25 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1,
+            2
+        ],
+        "Critical temperature": "1750 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "96 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            1,
+            2
+        ],
+        "Ionic radii": {
+            "1": 1.33,
+            "2": 1.16
+        },
+        "Liquid range": "395.56 K",
+        "Melting point": "234.32 K",
+        "Mendeleev no": 74,
+        "Mineral hardness": "1.5",
+        "Molar volume": "14.09 cm<sup>3</sup>",
+        "Name": "Mercury",
+        "Oxidation states": [
+            1,
+            2,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "73 %",
+        "Refractive index": "1.000933",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "1": {
+                "III": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.33,
+                        "ionic_radius": 1.19
+                    }
+                }
+            },
+            "2": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.02
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.28,
+                        "ionic_radius": 1.14
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "3.95 K",
+        "Thermal conductivity": "8.3 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.23,
+        "Velocity of sound": "1407 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "Hg-201": 387.6
+        },
+        "Metallic radius": 1.51,
+        "iupac_ordering": 74,
+        "IUPAC ordering": 74,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            10.437504,
+            18.75688,
+            34.49,
+            48.55,
+            61.2,
+            76.6,
+            93,
+            113.9,
+            134,
+            153,
+            173,
+            192.7,
+            276.9,
+            307,
+            332,
+            357,
+            402,
+            429,
+            477,
+            530,
+            560,
+            590,
+            650,
+            710,
+            760,
+            820,
+            880,
+            930,
+            990,
+            1050,
+            1110,
+            1160,
+            1220,
+            1280,
+            1549,
+            1603,
+            1661,
+            1723,
+            1780,
+            1839,
+            1928,
+            1989,
+            2052,
+            2113,
+            2354,
+            2412,
+            2478,
+            2539,
+            2745,
+            2815,
+            2981,
+            3049.9,
+            5055,
+            5191,
+            5335,
+            5490,
+            5636,
+            5780,
+            6041,
+            6192,
+            6356,
+            6508,
+            6933,
+            7066,
+            7211,
+            7350,
+            8010,
+            8160,
+            8470,
+            8620,
+            18550,
+            18910,
+            19310,
+            19680,
+            22120,
+            22580,
+            23170,
+            23544.1,
+            94124.7,
+            95897.7
+        ],
+        "Electron affinity": -0.52
+    },
+    "Ho": {
+        "Atomic mass": 164.93032,
+        "Atomic no": 67,
+        "Atomic orbitals": {
+            "1s": -1902.051908,
+            "2p": -291.700994,
+            "2s": -305.739294,
+            "3d": -49.565996,
+            "3p": -61.436304,
+            "3s": -67.785492,
+            "4d": -5.906195,
+            "4f": -0.272677,
+            "4p": -10.455303,
+            "4s": -12.985498,
+            "5p": -0.919463,
+            "5s": -1.582088,
+            "6s": -0.133845
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "2993 K",
+        "Brinell hardness": "746 MN m<sup>-2</sup>",
+        "Bulk modulus": "40 GPa",
+        "Coefficient of linear thermal expansion": "11.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8795 kg m<sup>-3</sup>",
+        "Electrical resistivity": "81.4 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>11</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.041
+        },
+        "Liquid range": "1259 K",
+        "Melting point": "1734 K",
+        "Mendeleev no": 23,
+        "Mineral hardness": "no data",
+        "Molar volume": "18.74 cm<sup>3</sup>",
+        "Name": "Holmium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "0.23",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "26 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.041,
+                        "ionic_radius": 0.901
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.155,
+                        "ionic_radius": 1.015
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.212,
+                        "ionic_radius": 1.072
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.12
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.3,
+        "Velocity of sound": "2760 m s<sup>-1</sup>",
+        "Vickers hardness": "481 MN m<sup>-2</sup>",
+        "X": 1.23,
+        "Youngs modulus": "65 GPa",
+        "Metallic radius": 1.765,
+        "iupac_ordering": 37,
+        "IUPAC ordering": 37,
+        "Ground level": "4I°15/2",
+        "Ionization energies": [
+            6.0215,
+            11.781,
+            22.79,
+            42.52,
+            63.9,
+            95,
+            112,
+            129,
+            155,
+            173,
+            197,
+            229,
+            263,
+            284,
+            305,
+            340,
+            373,
+            408,
+            441,
+            475,
+            510,
+            715,
+            755,
+            797,
+            842,
+            885,
+            929,
+            985,
+            1029,
+            1077,
+            1122,
+            1300,
+            1346,
+            1395,
+            1443,
+            1545,
+            1598,
+            1719,
+            1773.6,
+            3018,
+            3125,
+            3238,
+            3359,
+            3476,
+            3592,
+            3760,
+            3880,
+            4009,
+            4131,
+            4469,
+            4576,
+            4693,
+            4802,
+            5135,
+            5258,
+            5494,
+            5611,
+            12495,
+            12790,
+            13116,
+            13417,
+            14639,
+            14998,
+            15448,
+            15745.77,
+            63772.43,
+            65136.8
+        ],
+        "Electron affinity": 0.338
+    },
+    "I": {
+        "Atomic mass": 126.90447,
+        "Atomic no": 53,
+        "Atomic orbitals": {
+            "1s": -1161.787047,
+            "2p": -164.603788,
+            "2s": -175.073804,
+            "3d": -22.600693,
+            "3p": -30.831092,
+            "3s": -35.243351,
+            "4d": -1.938179,
+            "4p": -4.572522,
+            "4s": -6.115811,
+            "5p": -0.267904,
+            "5s": -0.596339
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.15,
+        "Boiling point": "457.4 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "7.7 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -1,
+            1,
+            3,
+            5,
+            7
+        ],
+        "Critical temperature": "819 K",
+        "Density of solid": "4940 kg m<sup>-3</sup>",
+        "Electrical resistivity": "&gt; 10<sup>15</sup>10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>5</sup>",
+        "ICSD oxidation states": [
+            5,
+            -1
+        ],
+        "Ionic radii": {
+            "5": 1.09,
+            "7": 0.67,
+            "-1": 2.06
+        },
+        "Liquid range": "70.55 K",
+        "Melting point": "386.85 K",
+        "Mendeleev no": 97,
+        "Mineral hardness": "no data",
+        "Molar volume": "25.72 cm<sup>3</sup>",
+        "Name": "Iodine",
+        "Oxidation states": [
+            -1,
+            1,
+            3,
+            5,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "5": {
+                "IIIPY": {
+                    "": {
+                        "crystal_radius": 0.58,
+                        "ionic_radius": 0.44
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.56,
+                        "ionic_radius": 0.42
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                }
+            },
+            "-1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 2.06,
+                        "ionic_radius": 2.2
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.449 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.98,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.66,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "I-127": -696.12,
+            "I-129": -604.1
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 99,
+        "IUPAC ordering": 99,
+        "Ground level": "2P°3/2",
+        "Ionization energies": [
+            10.45126,
+            19.13126,
+            29.57,
+            40.357,
+            51.52,
+            74.4,
+            87.61,
+            150.81,
+            171,
+            197,
+            220.9,
+            247,
+            279,
+            307,
+            335,
+            365,
+            393,
+            505,
+            535,
+            569,
+            601,
+            649,
+            683,
+            762,
+            800.8,
+            1397,
+            1472,
+            1553,
+            1639,
+            1720,
+            1812,
+            1911,
+            1999,
+            2093,
+            2181,
+            2431,
+            2510,
+            2598,
+            2680,
+            2836,
+            2926,
+            3096,
+            3185.5,
+            7337,
+            7563,
+            7811,
+            8044,
+            8601,
+            8867,
+            9196,
+            9421.1,
+            38716.996,
+            39721.41
+        ],
+        "Electron affinity": 3.05905238
+    },
+    "In": {
+        "Atomic mass": 114.818,
+        "Atomic no": 49,
+        "Atomic orbitals": {
+            "1s": -983.647445,
+            "2p": -134.628845,
+            "2s": -144.078357,
+            "3d": -16.139823,
+            "3p": -23.345778,
+            "3s": -27.2206,
+            "4d": -0.730481,
+            "4p": -2.795832,
+            "4s": -4.062639,
+            "5p": -0.101782,
+            "5s": -0.290497
+        },
+        "Atomic radius": 1.55,
+        "Atomic radius calculated": 1.56,
+        "Boiling point": "2345 K",
+        "Brinell hardness": "8.83 MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "32.1 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7310 kg m<sup>-3</sup>",
+        "Electrical resistivity": "8 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>1</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "3": 0.94
+        },
+        "Liquid range": "1915.25 K",
+        "Melting point": "429.75 K",
+        "Mendeleev no": 79,
+        "Mineral hardness": "1.2",
+        "Molar volume": "15.76 cm<sup>3</sup>",
+        "Name": "Indium",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.94,
+                        "ionic_radius": 0.8
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.06,
+                        "ionic_radius": 0.92
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "3.41 K",
+        "Thermal conductivity": "82 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.93,
+        "Velocity of sound": "1215 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.78,
+        "Youngs modulus": "11 GPa",
+        "NMR Quadrupole Moment": {
+            "In-113": 759.8,
+            "In-115": 770.8
+        },
+        "Metallic radius": 1.67,
+        "iupac_ordering": 78,
+        "IUPAC ordering": 78,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            5.7863557,
+            18.87041,
+            28.04415,
+            55.45,
+            69.3,
+            90,
+            109,
+            130.1,
+            156,
+            178,
+            201,
+            226,
+            249,
+            341,
+            368,
+            396,
+            425,
+            462,
+            497.1,
+            560,
+            593.38,
+            1043,
+            1109,
+            1181,
+            1255,
+            1328,
+            1413,
+            1496,
+            1575,
+            1659,
+            1738,
+            1961,
+            2028.5,
+            2111,
+            2207,
+            2317,
+            2373,
+            2555,
+            2628.77,
+            6126,
+            6331,
+            6554,
+            6770,
+            7196,
+            7442,
+            7754,
+            7953.14,
+            32837.592,
+            33750.31
+        ],
+        "Electron affinity": 0.383926
+    },
+    "Ir": {
+        "Atomic mass": 192.217,
+        "Atomic no": 77,
+        "Atomic orbitals": {
+            "1s": -2543.761342,
+            "2p": -405.526834,
+            "2s": -422.159424,
+            "3d": -75.485027,
+            "3p": -90.108427,
+            "3s": -97.923081,
+            "4d": -10.856593,
+            "4f": -2.738339,
+            "4p": -16.966578,
+            "4s": -20.29429,
+            "5d": -0.335189,
+            "5p": -1.883349,
+            "5s": -2.909174,
+            "6s": -0.195511
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.8,
+        "Boiling point": "4701 K",
+        "Brinell hardness": "1670 MN m<sup>-2</sup>",
+        "Bulk modulus": "320 GPa",
+        "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "22650 kg m<sup>-3</sup>",
+        "Electrical resistivity": "4.7 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>7</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4,
+            5
+        ],
+        "Ionic radii": {
+            "3": 0.82,
+            "4": 0.765,
+            "5": 0.71
+        },
+        "Liquid range": "1962 K",
+        "Melting point": "2739 K",
+        "Mendeleev no": 66,
+        "Mineral hardness": "6.5",
+        "Molar volume": "8.52 cm<sup>3</sup>",
+        "Name": "Iridium",
+        "Oxidation states": [
+            -3,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.26",
+        "Reflectivity": "78 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "210 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.765,
+                        "ionic_radius": 0.625
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.11 K",
+        "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.13,
+        "Velocity of sound": "4825 m s<sup>-1</sup>",
+        "Vickers hardness": "1760 MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "528 GPa",
+        "Metallic radius": 1.357,
+        "iupac_ordering": 65,
+        "IUPAC ordering": 65,
+        "Ground level": "4F9/2",
+        "Ionization energies": [
+            8.96702,
+            17,
+            28,
+            40,
+            57,
+            72,
+            89,
+            105,
+            122.7,
+            194.8,
+            217,
+            240,
+            264,
+            303,
+            329,
+            356,
+            407,
+            445,
+            472,
+            510,
+            560,
+            610,
+            670,
+            720,
+            770,
+            820,
+            870,
+            920,
+            980,
+            1030,
+            1080,
+            1331,
+            1381,
+            1436,
+            1493,
+            1548,
+            1603,
+            1684,
+            1739,
+            1801,
+            1857,
+            2083,
+            2139,
+            2201,
+            2258,
+            2435,
+            2500,
+            2656,
+            2720.4,
+            4540,
+            4668,
+            4806,
+            4952,
+            5092,
+            5229,
+            5466,
+            5609,
+            5765,
+            5910,
+            6315,
+            6441,
+            6580,
+            6708,
+            7274,
+            7421,
+            7710,
+            7850,
+            17040,
+            17390,
+            17770,
+            18120,
+            20210,
+            20650,
+            21200,
+            21556.6,
+            86438.9,
+            88113.3
+        ],
+        "Electron affinity": 1.5643615
+    },
+    "K": {
+        "Atomic mass": 39.0983,
+        "Atomic no": 19,
+        "Atomic orbitals": {
+            "1s": -128.414957,
+            "2p": -10.283851,
+            "2s": -12.839001,
+            "3p": -0.693776,
+            "3s": -1.281897,
+            "4s": -0.088815
+        },
+        "Atomic radius": 2.2,
+        "Atomic radius calculated": 2.43,
+        "Boiling point": "1032 K",
+        "Brinell hardness": "0.363 MN m<sup>-2</sup>",
+        "Bulk modulus": "3.1 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "2223 K",
+        "Density of solid": "856 kg m<sup>-3</sup>",
+        "Electrical resistivity": "7.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].4s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1
+        ],
+        "Ionic radii": {
+            "1": 1.52
+        },
+        "Liquid range": "695.47 K",
+        "Melting point": "336.53 K",
+        "Mendeleev no": 10,
+        "Mineral hardness": "0.4",
+        "Molar volume": "45.94 cm<sup>3</sup>",
+        "Name": "Potassium",
+        "Oxidation states": [
+            -1,
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "1.3 GPa",
+        "Shannon radii": {
+            "1": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.51,
+                        "ionic_radius": 1.37
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.52,
+                        "ionic_radius": 1.38
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.6,
+                        "ionic_radius": 1.46
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.65,
+                        "ionic_radius": 1.51
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.69,
+                        "ionic_radius": 1.55
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.73,
+                        "ionic_radius": 1.59
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.78,
+                        "ionic_radius": 1.64
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "100 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.75,
+        "Velocity of sound": "2000 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.82,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "K-39": 58.5,
+            "K-40": -73,
+            "K-41": 71.1
+        },
+        "Metallic radius": 2.381,
+        "iupac_ordering": 9,
+        "IUPAC ordering": 9,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            4.34066373,
+            31.625,
+            45.8031,
+            60.917,
+            82.66,
+            99.44,
+            117.56,
+            154.87,
+            175.8174,
+            503.67,
+            565.6,
+            631.1,
+            714.7,
+            786.3,
+            860.92,
+            967.7,
+            1034.542,
+            4610.87018,
+            4934.0484
+        ],
+        "Electron affinity": 0.50145913
+    },
+    "Kr": {
+        "Atomic mass": 83.798,
+        "Atomic no": 36,
+        "Atomic orbitals": {
+            "1s": -509.982989,
+            "2p": -60.017328,
+            "2s": -66.285953,
+            "3d": -3.074109,
+            "3p": -7.086634,
+            "3s": -9.315192,
+            "4p": -0.34634,
+            "4s": -0.820574
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": 0.88,
+        "Boiling point": "119.93 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "209.4 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
+        "Liquid range": "4.14 K",
+        "Max oxidation state": 0,
+        "Melting point": "115.79 K",
+        "Mendeleev no": 4,
+        "Min oxidation state": 0,
+        "Mineral hardness": "no data",
+        "Molar volume": "27.99 cm<sup>3</sup>",
+        "Name": "Krypton",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000427",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.00943 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.02,
+        "Velocity of sound": "1120 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 2,
+        "IUPAC ordering": 2,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            13.9996055,
+            24.35984,
+            35.838,
+            50.85,
+            64.69,
+            78.49,
+            109.13,
+            125.802,
+            233,
+            268,
+            308,
+            350,
+            391,
+            446,
+            492,
+            540,
+            591,
+            640,
+            785,
+            831.6,
+            882.8,
+            945,
+            999,
+            1042,
+            1155,
+            1205.23,
+            2928.9,
+            3072,
+            3228,
+            3380,
+            3584,
+            3752,
+            3971,
+            4109.083,
+            17296.421,
+            17936.209
+        ],
+        "Electron affinity": -1.02
+    },
+    "La": {
+        "Atomic mass": 138.90547,
+        "Atomic no": 57,
+        "Atomic orbitals": {
+            "1s": -1355.622446,
+            "2p": -198.325243,
+            "2s": -209.831151,
+            "3d": -30.626696,
+            "3p": -39.895838,
+            "3s": -44.856283,
+            "4d": -3.95801,
+            "4p": -7.167724,
+            "4s": -9.000543,
+            "5d": -0.141085,
+            "5p": -0.824498,
+            "5s": -1.324936,
+            "6s": -0.132233
+        },
+        "Atomic radius": 1.95,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "3743 K",
+        "Brinell hardness": "363 MN m<sup>-2</sup>",
+        "Bulk modulus": "28 GPa",
+        "Coefficient of linear thermal expansion": "12.1 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6146 kg m<sup>-3</sup>",
+        "Electrical resistivity": "61.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].5d<sup>1</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.172
+        },
+        "Liquid range": "2550 K",
+        "Melting point": "1193 K",
+        "Mendeleev no": 33,
+        "Mineral hardness": "2.5",
+        "Molar volume": "22.39 cm<sup>3</sup>",
+        "Name": "Lanthanum",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "14 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.172,
+                        "ionic_radius": 1.032
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.24,
+                        "ionic_radius": 1.1
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.3,
+                        "ionic_radius": 1.16
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.356,
+                        "ionic_radius": 1.216
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.41,
+                        "ionic_radius": 1.27
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.5,
+                        "ionic_radius": 1.36
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "6.00 K",
+        "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.43,
+        "Velocity of sound": "2475 m s<sup>-1</sup>",
+        "Vickers hardness": "491 MN m<sup>-2</sup>",
+        "X": 1.1,
+        "Youngs modulus": "37 GPa",
+        "NMR Quadrupole Moment": {
+            "La-139": 200.6
+        },
+        "Metallic radius": 1.877,
+        "iupac_ordering": 47,
+        "IUPAC ordering": 47,
+        "Ground level": "2D3/2",
+        "Ionization energies": [
+            5.5769,
+            11.18496,
+            19.1773,
+            49.95,
+            61.6,
+            74,
+            88,
+            105,
+            119,
+            151.4,
+            168.77,
+            275,
+            303,
+            332,
+            364,
+            393,
+            431,
+            464,
+            498,
+            533,
+            566,
+            696,
+            731,
+            770,
+            806,
+            865,
+            906,
+            995,
+            1039.09,
+            1800,
+            1884,
+            1974,
+            2069,
+            2162,
+            2259,
+            2377,
+            2473,
+            2577,
+            2674,
+            2950,
+            3036,
+            3133,
+            3222,
+            3416,
+            3515,
+            3704,
+            3800,
+            8669,
+            8914,
+            9184,
+            9437,
+            10136,
+            10426,
+            10789,
+            11033.4,
+            45144.996,
+            46245.6
+        ],
+        "Electron affinity": 0.5575462
+    },
+    "Li": {
+        "Atomic mass": 6.941,
+        "Atomic no": 3,
+        "Atomic orbitals": {
+            "1s": -1.878564,
+            "2s": -0.10554
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 1.67,
+        "Boiling point": "1615 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "11 GPa",
+        "Coefficient of linear thermal expansion": "46 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "3223 K",
+        "Density of solid": "535 kg m<sup>-3</sup>",
+        "Electrical resistivity": "9.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1
+        ],
+        "Ionic radii": {
+            "1": 0.9
+        },
+        "Liquid range": "1161.31 K",
+        "Melting point": "453.69 K",
+        "Mendeleev no": 12,
+        "Mineral hardness": "0.6",
+        "Molar volume": "13.02 cm<sup>3</sup>",
+        "Name": "Lithium",
+        "Oxidation states": [
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "4.2 GPa",
+        "Shannon radii": {
+            "1": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.73,
+                        "ionic_radius": 0.59
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.06,
+                        "ionic_radius": 0.92
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "85 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.82,
+        "Velocity of sound": "6000 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.98,
+        "Youngs modulus": "4.9 GPa",
+        "NMR Quadrupole Moment": {
+            "Li-6": -0.808,
+            "Li-7": -40.1
+        },
+        "Metallic radius": 1.52,
+        "iupac_ordering": 11,
+        "IUPAC ordering": 11,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            5.391714996,
+            75.640097,
+            122.45435914
+        ],
+        "Electron affinity": 0.61804922
+    },
+    "Lr": {
+        "Atomic mass": 262,
+        "Atomic no": 103,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>.7p<sup>1</sup> (tentative)",
+        "Liquid range": "no data K",
+        "Melting point": "about 1900 K",
+        "Mendeleev no": 34,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Lawrencium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": "no data",
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 18,
+        "IUPAC ordering": 18,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            4.96,
+            14.54,
+            21.8,
+            43.6,
+            56,
+            80,
+            96,
+            121,
+            143,
+            165,
+            197,
+            216,
+            244,
+            269,
+            290,
+            322,
+            344,
+            374,
+            403,
+            431,
+            459,
+            487,
+            510,
+            540,
+            560,
+            745,
+            779,
+            814,
+            852,
+            888,
+            922,
+            985,
+            1020,
+            1061,
+            1098,
+            1280,
+            1320,
+            1360,
+            1410,
+            1570,
+            1620,
+            1760,
+            1810,
+            2010,
+            2100,
+            2190,
+            2290,
+            2380,
+            2470,
+            2570,
+            2670,
+            2780,
+            2860,
+            2960,
+            3060,
+            3150,
+            3250,
+            3741,
+            3821,
+            3906,
+            3996,
+            4082,
+            4165,
+            4360,
+            4448,
+            4540,
+            4630,
+            4990,
+            5070,
+            5160,
+            5250,
+            5920,
+            6030,
+            6290,
+            6390,
+            9920,
+            10110,
+            10310,
+            10520,
+            10720,
+            10920,
+            11470,
+            11680,
+            11910,
+            12120,
+            12710,
+            12890,
+            13090,
+            13300,
+            15300,
+            15600,
+            16000,
+            16200,
+            32400,
+            32900,
+            33400,
+            33900,
+            41600,
+            42300,
+            43200,
+            43759,
+            null,
+            172930
+        ],
+        "Electron affinity": -0.31
+    },
+    "Lu": {
+        "Atomic mass": 174.967,
+        "Atomic no": 71,
+        "Atomic orbitals": {
+            "1s": -2146.885351,
+            "2p": -334.330902,
+            "2s": -349.390492,
+            "3d": -58.592982,
+            "3p": -71.538779,
+            "3s": -78.462398,
+            "4d": -7.113364,
+            "4f": -0.568096,
+            "4p": -12.250904,
+            "4s": -15.08337,
+            "5d": -0.103686,
+            "5p": -1.111991,
+            "5s": -1.872086,
+            "6s": -0.155112
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.17,
+        "Boiling point": "3675 K",
+        "Brinell hardness": "893 MN m<sup>-2</sup>",
+        "Bulk modulus": "48 GPa",
+        "Coefficient of linear thermal expansion": "9.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "9841 kg m<sup>-3</sup>",
+        "Electrical resistivity": "58 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.001
+        },
+        "Liquid range": "1750 K",
+        "Melting point": "1925 K",
+        "Mendeleev no": 20,
+        "Mineral hardness": "no data",
+        "Molar volume": "17.78 cm<sup>3</sup>",
+        "Name": "Lutetium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "0.26",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "27 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.001,
+                        "ionic_radius": 0.861
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.117,
+                        "ionic_radius": 0.977
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.172,
+                        "ionic_radius": 1.032
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.022 K",
+        "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.24,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "1160 MN m<sup>-2</sup>",
+        "X": 1.27,
+        "Youngs modulus": "69 GPa",
+        "Metallic radius": 1.735,
+        "iupac_ordering": 33,
+        "IUPAC ordering": 33,
+        "Ground level": "2D3/2",
+        "Ionization energies": [
+            5.425871,
+            14.13,
+            20.9594,
+            45.249,
+            66.8,
+            98,
+            117,
+            136,
+            159,
+            185,
+            205,
+            238,
+            276,
+            305,
+            328,
+            361,
+            399,
+            438,
+            476,
+            520,
+            560,
+            600,
+            630,
+            670,
+            713,
+            941,
+            985,
+            1032,
+            1081,
+            1130,
+            1178,
+            1242,
+            1292,
+            1345,
+            1395,
+            1591,
+            1641,
+            1696,
+            1747,
+            1875,
+            1933,
+            2067,
+            2125.5,
+            3590,
+            3706,
+            3828,
+            3960,
+            4086,
+            4211,
+            4403,
+            4532,
+            4673,
+            4803,
+            5168,
+            5282,
+            5408,
+            5525,
+            5937,
+            6070,
+            6326,
+            6452,
+            14228,
+            14542,
+            14890,
+            15211,
+            16730,
+            17120,
+            17610,
+            17928.05,
+            72322.91,
+            73804.8
+        ],
+        "Electron affinity": 0.23887
+    },
+    "Md": {
+        "Atomic mass": 258,
+        "Atomic no": 101,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>13</sup>.7s<sup>2</sup>",
+        "Liquid range": "no data K",
+        "Melting point": "about 1100 K",
+        "Mendeleev no": 36,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Mendelevium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.46,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 20,
+        "IUPAC ordering": 20,
+        "Ground level": "2F°7/2",
+        "Ionization energies": [
+            6.58,
+            12.4,
+            24.3,
+            40,
+            54.1,
+            76,
+            96,
+            115.1,
+            143.9,
+            162,
+            187,
+            215,
+            240,
+            260,
+            282,
+            307,
+            334,
+            360,
+            386,
+            412,
+            438,
+            462,
+            486,
+            659,
+            690,
+            723,
+            760,
+            794,
+            828,
+            885,
+            920,
+            958,
+            994,
+            1160,
+            1210,
+            1250,
+            1290,
+            1430,
+            1480,
+            1620,
+            1660,
+            1840,
+            1930,
+            2020,
+            2110,
+            2200,
+            2290,
+            2390,
+            2480,
+            2580,
+            2680,
+            2760,
+            2860,
+            2950,
+            3050,
+            3513,
+            3592,
+            3675,
+            3762,
+            3845,
+            3926,
+            4109,
+            4194,
+            4286,
+            4371,
+            4720,
+            4800,
+            4890,
+            4970,
+            5580,
+            5680,
+            5930,
+            6030,
+            9430,
+            9620,
+            9810,
+            10020,
+            10220,
+            10410,
+            10930,
+            11130,
+            11350,
+            11560,
+            12130,
+            12310,
+            12500,
+            12680,
+            14560,
+            14800,
+            15200,
+            15400,
+            31000,
+            31500,
+            32000,
+            32500,
+            39500,
+            40100,
+            41000,
+            41548,
+            null,
+            164764
+        ],
+        "Electron affinity": 0.98
+    },
+    "Mg": {
+        "Atomic mass": 24.305,
+        "Atomic no": 12,
+        "Atomic orbitals": {
+            "1s": -45.973167,
+            "2p": -1.71897,
+            "2s": -2.903746,
+            "3s": -0.175427
+        },
+        "Atomic radius": 1.5,
+        "Atomic radius calculated": 1.45,
+        "Boiling point": "1363 K",
+        "Brinell hardness": "260 MN m<sup>-2</sup>",
+        "Bulk modulus": "45 GPa",
+        "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "1738 kg m<sup>-3</sup>",
+        "Electrical resistivity": "4.4 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 0.86
+        },
+        "Liquid range": "440 K",
+        "Melting point": "923 K",
+        "Mendeleev no": 73,
+        "Mineral hardness": "2.5",
+        "Molar volume": "14.00 cm<sup>3</sup>",
+        "Name": "Magnesium",
+        "Oxidation states": [
+            1,
+            2
+        ],
+        "Poissons ratio": "0.29",
+        "Reflectivity": "74 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "17 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.8,
+                        "ionic_radius": 0.66
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.03,
+                        "ionic_radius": 0.89
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "160 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.73,
+        "Velocity of sound": "4602 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.31,
+        "Youngs modulus": "45 GPa",
+        "NMR Quadrupole Moment": {
+            "Mg-25": 199.4
+        },
+        "Metallic radius": 1.6,
+        "iupac_ordering": 16,
+        "IUPAC ordering": 16,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            7.646236,
+            15.035271,
+            80.1436,
+            109.2654,
+            141.33,
+            186.76,
+            225.02,
+            265.924,
+            327.99,
+            367.489,
+            1761.80488,
+            1962.66366
+        ],
+        "Electron affinity": -0.42
+    },
+    "Mn": {
+        "Atomic mass": 54.938045,
+        "Atomic no": 25,
+        "Atomic orbitals": {
+            "1s": -233.696912,
+            "2p": -23.066297,
+            "2s": -26.866646,
+            "3d": -0.26654,
+            "3p": -1.99145,
+            "3s": -3.076637,
+            "4s": -0.191136
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.61,
+        "Boiling point": "2334 K",
+        "Brinell hardness": "196 MN m<sup>-2</sup>",
+        "Bulk modulus": "120 GPa",
+        "Coefficient of linear thermal expansion": "21.7 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            4,
+            7
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7470 kg m<sup>-3</sup>",
+        "Electrical resistivity": "144 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            7
+        ],
+        "Ionic radii": {
+            "2": 0.97,
+            "3": 0.785,
+            "4": 0.67,
+            "5": 0.47,
+            "6": 0.395,
+            "7": 0.6
+        },
+        "Ionic radii hs": {
+            "2": 0.97,
+            "3": 0.785
+        },
+        "Ionic radii ls": {
+            "2": 0.81,
+            "3": 0.72,
+            "4": 0.67,
+            "5": 0.47,
+            "6": 0.395,
+            "7": 0.6
+        },
+        "Liquid range": "815 K",
+        "Melting point": "1519 K",
+        "Mendeleev no": 60,
+        "Mineral hardness": "6.0",
+        "Molar volume": "7.35 cm<sup>3</sup>",
+        "Name": "Manganese",
+        "Oxidation states": [
+            -3,
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "High Spin": {
+                        "crystal_radius": 0.8,
+                        "ionic_radius": 0.66
+                    }
+                },
+                "V": {
+                    "High Spin": {
+                        "crystal_radius": 0.89,
+                        "ionic_radius": 0.75
+                    }
+                },
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.97,
+                        "ionic_radius": 0.83
+                    }
+                },
+                "VII": {
+                    "High Spin": {
+                        "crystal_radius": 1.04,
+                        "ionic_radius": 0.9
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                }
+            },
+            "3": {
+                "V": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                },
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.785,
+                        "ionic_radius": 0.645
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.53,
+                        "ionic_radius": 0.39
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.47,
+                        "ionic_radius": 0.33
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.395,
+                        "ionic_radius": 0.255
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.39,
+                        "ionic_radius": 0.25
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.6,
+                        "ionic_radius": 0.46
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "7.8 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.05,
+        "Velocity of sound": "5150 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.55,
+        "Youngs modulus": "198 GPa",
+        "NMR Quadrupole Moment": {
+            "Mn-55": 330.1
+        },
+        "Metallic radius": 1.292,
+        "iupac_ordering": 61,
+        "IUPAC ordering": 61,
+        "Ground level": "6S5/2",
+        "Ionization energies": [
+            7.434038,
+            15.63999,
+            33.668,
+            51.21,
+            72.41,
+            95.604,
+            119.203,
+            195.5,
+            221.89,
+            248.6,
+            286.1,
+            314.4,
+            343.6,
+            402.95,
+            435.172,
+            1133.7,
+            1224.1,
+            1320.3,
+            1430.9,
+            1537.2,
+            1643.2,
+            1788.7,
+            1879.873,
+            8140.7872,
+            8571.9488
+        ],
+        "Electron affinity": -0.52
+    },
+    "Mo": {
+        "Atomic mass": 95.94,
+        "Atomic no": 42,
+        "Atomic orbitals": {
+            "1s": -709.232119,
+            "2p": -90.791541,
+            "2s": -98.503638,
+            "3d": -8.257721,
+            "3p": -13.71481,
+            "3s": -16.681545,
+            "4d": -0.153347,
+            "4p": -1.39005,
+            "4s": -2.234824,
+            "5s": -0.14788
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 1.9,
+        "Boiling point": "4912 K",
+        "Brinell hardness": "1500 MN m<sup>-2</sup>",
+        "Bulk modulus": "230 GPa",
+        "Coefficient of linear thermal expansion": "4.8 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4,
+            6
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "10280 kg m<sup>-3</sup>",
+        "Electrical resistivity": "5.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Ionic radii": {
+            "3": 0.83,
+            "4": 0.79,
+            "5": 0.75,
+            "6": 0.73
+        },
+        "Liquid range": "2016 K",
+        "Melting point": "2896 K",
+        "Mendeleev no": 56,
+        "Mineral hardness": "5.5",
+        "Molar volume": "9.38 cm<sup>3</sup>",
+        "Name": "Molybdenum",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.31",
+        "Reflectivity": "58 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "20 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.79,
+                        "ionic_radius": 0.65
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.6,
+                        "ionic_radius": 0.46
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.75,
+                        "ionic_radius": 0.61
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.55,
+                        "ionic_radius": 0.41
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.64,
+                        "ionic_radius": 0.5
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.73,
+                        "ionic_radius": 0.59
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.915 K",
+        "Thermal conductivity": "139 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.17,
+        "Velocity of sound": "6190 m s<sup>-1</sup>",
+        "Vickers hardness": "1530 MN m<sup>-2</sup>",
+        "X": 2.16,
+        "Youngs modulus": "329 GPa",
+        "Metallic radius": 1.402,
+        "iupac_ordering": 57,
+        "IUPAC ordering": 57,
+        "Ground level": "7S3",
+        "Ionization energies": [
+            7.09243,
+            16.16,
+            27.13,
+            40.33,
+            54.417,
+            68.82704,
+            125.638,
+            143.6,
+            164.12,
+            186.3,
+            209.3,
+            230.28,
+            279.1,
+            302.6,
+            544,
+            591,
+            646,
+            702,
+            758,
+            829,
+            890,
+            953,
+            1019,
+            1082,
+            1263,
+            1319.6,
+            1385.1,
+            1462,
+            1537,
+            1587,
+            1730.1,
+            1790.93,
+            4259,
+            4430,
+            4618,
+            4800,
+            5084,
+            5287,
+            5548,
+            5713.194,
+            23810.654,
+            24572.156
+        ],
+        "Electron affinity": 0.74733
+    },
+    "N": {
+        "Atomic mass": 14.0067,
+        "Atomic no": 7,
+        "Atomic orbitals": {
+            "1s": -14.011501,
+            "2p": -0.266297,
+            "2s": -0.676151
+        },
+        "Atomic radius": 0.65,
+        "Atomic radius calculated": 0.56,
+        "Boiling point": "77.36 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Critical temperature": "126.2 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>3</sup>",
+        "ICSD oxidation states": [
+            1,
+            3,
+            5,
+            -1,
+            -3,
+            -2
+        ],
+        "Ionic radii": {
+            "3": 0.3,
+            "5": 0.27,
+            "-3": 1.32
+        },
+        "Liquid range": "14.31 K",
+        "Melting point": "63.05 K",
+        "Mendeleev no": 100,
+        "Mineral hardness": "no data",
+        "Molar volume": "13.54 cm<sup>3</sup>",
+        "Name": "Nitrogen",
+        "Oxidation states": [
+            -3,
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000298 (gas; liquid 1.197)(no units)",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.3,
+                        "ionic_radius": 0.16
+                    }
+                }
+            },
+            "5": {
+                "III": {
+                    "": {
+                        "crystal_radius": 0.044,
+                        "ionic_radius": -0.104
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.27,
+                        "ionic_radius": 0.13
+                    }
+                }
+            },
+            "-3": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.32,
+                        "ionic_radius": 1.46
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.02583 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.55,
+        "Velocity of sound": "333.6 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 3.04,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "N-14": 20.44
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 91,
+        "IUPAC ordering": 91,
+        "Ground level": "4S°3/2",
+        "Ionization energies": [
+            14.53413,
+            29.60125,
+            47.4453,
+            77.4735,
+            97.8901,
+            552.06733,
+            667.046121
+        ],
+        "Electron affinity": -0.07
+    },
+    "Na": {
+        "Atomic mass": 22.98976928,
+        "Atomic no": 11,
+        "Atomic orbitals": {
+            "1s": -37.719975,
+            "2p": -1.060636,
+            "2s": -2.063401,
+            "3s": -0.103415
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": 1.9,
+        "Boiling point": "1156 K",
+        "Brinell hardness": "0.69 MN m<sup>-2</sup>",
+        "Bulk modulus": "6.3 GPa",
+        "Coefficient of linear thermal expansion": "71 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "2573 K",
+        "Density of solid": "968 kg m<sup>-3</sup>",
+        "Electrical resistivity": "4.9 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1
+        ],
+        "Ionic radii": {
+            "1": 1.16
+        },
+        "Liquid range": "785.13 K",
+        "Melting point": "370.87 K",
+        "Mendeleev no": 11,
+        "Mineral hardness": "0.5",
+        "Molar volume": "23.78 cm<sup>3</sup>",
+        "Name": "Sodium",
+        "Oxidation states": [
+            -1,
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "3.3 GPa",
+        "Shannon radii": {
+            "1": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.13,
+                        "ionic_radius": 0.99
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.02
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.12
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.32,
+                        "ionic_radius": 1.18
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.38,
+                        "ionic_radius": 1.24
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.53,
+                        "ionic_radius": 1.39
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "140 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.27,
+        "Velocity of sound": "3200 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.93,
+        "Youngs modulus": "10 GPa",
+        "NMR Quadrupole Moment": {
+            "Na-23": 104.1
+        },
+        "Metallic radius": 1.86,
+        "iupac_ordering": 10,
+        "IUPAC ordering": 10,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            5.13907696,
+            47.28636,
+            71.62,
+            98.936,
+            138.404,
+            172.23,
+            208.504,
+            264.192,
+            299.856,
+            1465.134502,
+            1648.7022
+        ],
+        "Electron affinity": 0.54792625
+    },
+    "Nb": {
+        "Atomic mass": 92.90638,
+        "Atomic no": 41,
+        "Atomic orbitals": {
+            "1s": -673.76253,
+            "2p": -85.272175,
+            "2s": -92.74086,
+            "3d": -7.339839,
+            "3p": -12.552855,
+            "3s": -15.393727,
+            "4d": -0.125252,
+            "4p": -1.250049,
+            "4s": -2.036693,
+            "5s": -0.144272
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 1.98,
+        "Boiling point": "5017 K",
+        "Brinell hardness": "736 MN m<sup>-2</sup>",
+        "Bulk modulus": "170 GPa",
+        "Coefficient of linear thermal expansion": "7.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8570 kg m<sup>-3</sup>",
+        "Electrical resistivity": "15.2 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>4</sup>.5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5
+        ],
+        "Ionic radii": {
+            "3": 0.86,
+            "4": 0.82,
+            "5": 0.78
+        },
+        "Liquid range": "2267 K",
+        "Melting point": "2750 K",
+        "Mendeleev no": 53,
+        "Mineral hardness": "6.0",
+        "Molar volume": "10.83 cm<sup>3</sup>",
+        "Name": "Niobium",
+        "Oxidation states": [
+            -1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "0.40",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "38 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.93,
+                        "ionic_radius": 0.79
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.62,
+                        "ionic_radius": 0.48
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.78,
+                        "ionic_radius": 0.64
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.88,
+                        "ionic_radius": 0.74
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "9.25 K",
+        "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.18,
+        "Velocity of sound": "3480 m s<sup>-1</sup>",
+        "Vickers hardness": "1320 MN m<sup>-2</sup>",
+        "X": 1.6,
+        "Youngs modulus": "105 GPa",
+        "Metallic radius": 1.473,
+        "iupac_ordering": 54,
+        "IUPAC ordering": 54,
+        "Ground level": "6D1/2",
+        "Ionization energies": [
+            6.75885,
+            14.32,
+            25.04,
+            37.611,
+            50.5728,
+            102.069,
+            119.1,
+            136,
+            159.2,
+            180,
+            200.28,
+            246.1,
+            268.59,
+            482.5,
+            530,
+            581,
+            636,
+            688,
+            758,
+            816,
+            877,
+            940,
+            1000,
+            1176,
+            1230.6,
+            1293.7,
+            1368,
+            1439,
+            1488,
+            1625.9,
+            1684.97,
+            4020.1,
+            4187,
+            4369,
+            4540,
+            4815,
+            5011,
+            5265,
+            5426.066,
+            22648.046,
+            23388.801
+        ],
+        "Electron affinity": 0.917407
+    },
+    "Nd": {
+        "Atomic mass": 144.242,
+        "Atomic no": 60,
+        "Atomic orbitals": {
+            "1s": -1509.698955,
+            "2p": -224.351816,
+            "2s": -236.613572,
+            "3d": -35.754515,
+            "3p": -45.791219,
+            "3s": -51.161263,
+            "4d": -4.377027,
+            "4f": -0.179508,
+            "4p": -7.96782,
+            "4s": -10.000891,
+            "5p": -0.798503,
+            "5s": -1.334934,
+            "6s": -0.125796
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": 2.06,
+        "Boiling point": "3373 K",
+        "Brinell hardness": "265 MN m<sup>-2</sup>",
+        "Bulk modulus": "32 GPa",
+        "Coefficient of linear thermal expansion": "9.6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6800 kg m<sup>-3</sup>",
+        "Electrical resistivity": "64.3 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>4</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.43,
+            "3": 1.123
+        },
+        "Liquid range": "2076 K",
+        "Melting point": "1297 K",
+        "Mendeleev no": 30,
+        "Mineral hardness": "no data",
+        "Molar volume": "20.59 cm<sup>3</sup>",
+        "Name": "Neodymium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "16 GPa",
+        "Shannon radii": {
+            "2": {
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.43,
+                        "ionic_radius": 1.29
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.49,
+                        "ionic_radius": 1.35
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.123,
+                        "ionic_radius": 0.983
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.249,
+                        "ionic_radius": 1.109
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.303,
+                        "ionic_radius": 1.163
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.41,
+                        "ionic_radius": 1.27
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.39,
+        "Velocity of sound": "2330 m s<sup>-1</sup>",
+        "Vickers hardness": "343 MN m<sup>-2</sup>",
+        "X": 1.14,
+        "Youngs modulus": "41 GPa",
+        "Metallic radius": 1.821,
+        "iupac_ordering": 44,
+        "IUPAC ordering": 44,
+        "Ground level": "5I4",
+        "Ionization energies": [
+            5.525,
+            10.783,
+            22.09,
+            40.6,
+            60,
+            84,
+            99,
+            114,
+            136,
+            152,
+            168,
+            195,
+            221,
+            243,
+            389,
+            420,
+            453,
+            489,
+            522,
+            562,
+            602,
+            638,
+            678,
+            714,
+            859,
+            896,
+            939,
+            978,
+            1049,
+            1092,
+            1191,
+            1238.42,
+            2134,
+            2224,
+            2321,
+            2425,
+            2525,
+            2627,
+            2758,
+            2861,
+            2974,
+            3078,
+            3371,
+            3465,
+            3567,
+            3662,
+            3891,
+            3997,
+            4198,
+            4302,
+            9742,
+            10002,
+            10288,
+            10555,
+            11384,
+            11694,
+            12082,
+            12341.66,
+            50339.59,
+            51515.58
+        ],
+        "Electron affinity": 0.0974933
+    },
+    "Ne": {
+        "Atomic mass": 20.1797,
+        "Atomic no": 10,
+        "Atomic orbitals": {
+            "1s": -30.305855,
+            "2p": -0.498034,
+            "2s": -1.322809
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": 0.38,
+        "Boiling point": "27.07 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "44.4 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>6</sup>",
+        "Liquid range": "2.51 K",
+        "Max oxidation state": 0,
+        "Melting point": "24.56 K",
+        "Mendeleev no": 2,
+        "Min oxidation state": 0,
+        "Mineral hardness": "no data",
+        "Molar volume": "13.23 cm<sup>3</sup>",
+        "Name": "Neon",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000067",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.0491 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.54,
+        "Velocity of sound": "936 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "Ne-21": 101.55
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 4,
+        "IUPAC ordering": 4,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            21.564541,
+            40.96297,
+            63.4233,
+            97.19,
+            126.247,
+            157.934,
+            207.271,
+            239.097,
+            1195.80784,
+            1362.19916
+        ],
+        "Electron affinity": -1.22
+    },
+    "Ni": {
+        "Atomic mass": 58.6934,
+        "Atomic no": 28,
+        "Atomic orbitals": {
+            "1s": -297.870824,
+            "2p": -30.868027,
+            "2s": -35.312112,
+            "3d": -0.348699,
+            "3p": -2.594158,
+            "3s": -3.950717,
+            "4s": -0.210764
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.49,
+        "Boiling point": "3186 K",
+        "Brinell hardness": "700 MN m<sup>-2</sup>",
+        "Bulk modulus": "180 GPa",
+        "Coefficient of linear thermal expansion": "13.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8908 kg m<sup>-3</sup>",
+        "Electrical resistivity": "7.2 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>8</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            1,
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "3": 0.74
+        },
+        "Ionic radii hs": {
+            "3": 0.74
+        },
+        "Ionic radii ls": {
+            "2": 0.83,
+            "3": 0.7,
+            "4": 0.62
+        },
+        "Liquid range": "1458 K",
+        "Melting point": "1728 K",
+        "Mendeleev no": 67,
+        "Mineral hardness": "4.0",
+        "Molar volume": "6.59 cm<sup>3</sup>",
+        "Name": "Nickel",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.31",
+        "Reflectivity": "72 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "76 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                },
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.63,
+                        "ionic_radius": 0.49
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.77,
+                        "ionic_radius": 0.63
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.7,
+                        "ionic_radius": 0.56
+                    },
+                    "High Spin": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "Low Spin": {
+                        "crystal_radius": 0.62,
+                        "ionic_radius": 0.48
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "91 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.97,
+        "Velocity of sound": "4970 m s<sup>-1</sup>",
+        "Vickers hardness": "638 MN m<sup>-2</sup>",
+        "X": 1.91,
+        "Youngs modulus": "200 GPa",
+        "NMR Quadrupole Moment": {
+            "Ni-61": 162.15
+        },
+        "Metallic radius": 1.246,
+        "iupac_ordering": 70,
+        "IUPAC ordering": 70,
+        "Ground level": "3F4",
+        "Ionization energies": [
+            7.639878,
+            18.168838,
+            35.187,
+            54.92,
+            76.06,
+            108,
+            132,
+            162,
+            193.2,
+            224.7,
+            319.5,
+            351.6,
+            384.5,
+            429.3,
+            462.8,
+            495.4,
+            571.07,
+            607.02,
+            1541,
+            1646,
+            1758,
+            1880,
+            2008.1,
+            2130.5,
+            2295.6,
+            2399.259,
+            10288.8862,
+            10775.386
+        ],
+        "Electron affinity": 1.1571612
+    },
+    "No": {
+        "Atomic mass": 259,
+        "Atomic no": 102,
+        "Atomic orbitals": "no data",
+        "Atomic radius": "no data",
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>",
+        "Liquid range": "no data K",
+        "Melting point": "about 1100 K",
+        "Mendeleev no": 35,
+        "Mineral hardness": "no data",
+        "Molar volume": "no data cm<sup>3</sup>",
+        "Name": "Nobelium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.24,
+                        "ionic_radius": 1.1
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "no data W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.46,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 19,
+        "IUPAC ordering": 19,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            6.62621,
+            12.93,
+            25.8,
+            41.5,
+            60,
+            74,
+            97,
+            119,
+            140,
+            170,
+            187,
+            216,
+            246,
+            267,
+            285,
+            312,
+            341,
+            367,
+            394,
+            422,
+            448,
+            475,
+            496,
+            520,
+            701,
+            734,
+            768,
+            805,
+            840,
+            875,
+            934,
+            969,
+            1010,
+            1045,
+            1220,
+            1260,
+            1300,
+            1350,
+            1500,
+            1550,
+            1680,
+            1730,
+            1920,
+            2010,
+            2110,
+            2200,
+            2290,
+            2380,
+            2470,
+            2570,
+            2680,
+            2760,
+            2860,
+            2950,
+            3050,
+            3140,
+            3627,
+            3705,
+            3790,
+            3878,
+            3962,
+            4045,
+            4234,
+            4320,
+            4413,
+            4500,
+            4850,
+            4930,
+            5030,
+            5110,
+            5750,
+            5850,
+            6110,
+            6210,
+            9680,
+            9860,
+            10060,
+            10270,
+            10470,
+            10660,
+            11200,
+            11410,
+            11630,
+            11840,
+            12420,
+            12600,
+            12800,
+            12980,
+            15000,
+            15200,
+            15600,
+            15800,
+            31700,
+            32200,
+            32700,
+            33200,
+            40500,
+            41200,
+            42100,
+            42632,
+            null,
+            168806
+        ],
+        "Electron affinity": -2.33
+    },
+    "Np": {
+        "Atomic mass": 237,
+        "Atomic no": 93,
+        "Atomic orbitals": "no data",
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "4273 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "20450 kg m<sup>-3</sup>",
+        "Electrical resistivity": "120 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>4</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "2": 1.24,
+            "3": 1.15,
+            "4": 1.01,
+            "5": 0.89,
+            "6": 0.86,
+            "7": 0.85
+        },
+        "Liquid range": "3363 K",
+        "Melting point": "910 K",
+        "Mendeleev no": 44,
+        "Mineral hardness": "no data",
+        "Molar volume": "11.59 cm<sup>3</sup>",
+        "Name": "Neptunium",
+        "Oxidation states": [
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.24,
+                        "ionic_radius": 1.1
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.15,
+                        "ionic_radius": 1.01
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.01,
+                        "ionic_radius": 0.87
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.12,
+                        "ionic_radius": 0.98
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.89,
+                        "ionic_radius": 0.75
+                    }
+                }
+            },
+            "6": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                }
+            },
+            "7": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.85,
+                        "ionic_radius": 0.71
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.39,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.36,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.503,
+        "iupac_ordering": 28,
+        "IUPAC ordering": 28,
+        "Ground level": "6L11/2",
+        "Ionization energies": [
+            6.26554,
+            11.5,
+            19.7,
+            33.8,
+            48,
+            65,
+            92,
+            107,
+            121,
+            136,
+            151,
+            179,
+            196,
+            233,
+            252,
+            355,
+            382,
+            408,
+            438,
+            466,
+            495,
+            535,
+            565,
+            596,
+            626,
+            770,
+            810,
+            850,
+            880,
+            980,
+            1020,
+            1130,
+            1170,
+            1280,
+            1360,
+            1430,
+            1510,
+            1590,
+            1670,
+            1740,
+            1820,
+            1910,
+            1990,
+            2070,
+            2140,
+            2230,
+            2310,
+            2675,
+            2745,
+            2817,
+            2894,
+            2969,
+            3041,
+            3181,
+            3255,
+            3338,
+            3413,
+            3718,
+            3792,
+            3872,
+            3947,
+            4353,
+            4441,
+            4658,
+            4744,
+            7610,
+            7770,
+            7950,
+            8130,
+            8310,
+            8480,
+            8890,
+            9070,
+            9270,
+            9450,
+            9970,
+            10130,
+            10300,
+            10470,
+            11730,
+            11930,
+            12320,
+            12500,
+            25870,
+            26300,
+            26770,
+            27210,
+            31910,
+            32500,
+            33300,
+            33722.2,
+            132901.8,
+            135202
+        ],
+        "Electron affinity": 0.48
+    },
+    "O": {
+        "Atomic mass": 15.9994,
+        "Atomic no": 8,
+        "Atomic orbitals": {
+            "1s": -18.758245,
+            "2p": -0.338381,
+            "2s": -0.871362
+        },
+        "Atomic radius": 0.6,
+        "Atomic radius calculated": 0.48,
+        "Boiling point": "90.2 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -2
+        ],
+        "Critical temperature": "154.6 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>4</sup>",
+        "ICSD oxidation states": [
+            -2
+        ],
+        "Ionic radii": {
+            "-2": 1.26
+        },
+        "Liquid range": "35.4 K",
+        "Melting point": "54.8 K",
+        "Mendeleev no": 101,
+        "Mineral hardness": "no data",
+        "Molar volume": "17.36 cm<sup>3</sup>",
+        "Name": "Oxygen",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000271 (gas; liquid 1.221)(no units)",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "-2": {
+                "II": {
+                    "": {
+                        "crystal_radius": 1.21,
+                        "ionic_radius": 1.35
+                    }
+                },
+                "III": {
+                    "": {
+                        "crystal_radius": 1.22,
+                        "ionic_radius": 1.36
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 1.24,
+                        "ionic_radius": 1.38
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.26,
+                        "ionic_radius": 1.4
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.28,
+                        "ionic_radius": 1.42
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.02658 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.52,
+        "Velocity of sound": "317.5 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 3.44,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "O-17": -25.58
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 97,
+        "IUPAC ordering": 97,
+        "Ground level": "3P2",
+        "Ionization energies": [
+            13.618055,
+            35.12112,
+            54.93554,
+            77.4135,
+            113.899,
+            138.1189,
+            739.32683,
+            871.409883
+        ],
+        "Electron affinity": 1.4611053
+    },
+    "Os": {
+        "Atomic mass": 190.23,
+        "Atomic no": 76,
+        "Atomic orbitals": {
+            "1s": -2475.238617,
+            "2p": -393.15408,
+            "2s": -409.522396,
+            "3d": -72.497183,
+            "3p": -86.837047,
+            "3s": -94.501324,
+            "4d": -10.176082,
+            "4f": -2.321175,
+            "4p": -16.119671,
+            "4s": -19.362527,
+            "5d": -0.296791,
+            "5p": -1.757404,
+            "5s": -2.738293,
+            "6s": -0.191489
+        },
+        "Atomic radius": 1.3,
+        "Atomic radius calculated": 1.85,
+        "Boiling point": "5285 K",
+        "Brinell hardness": "3920 MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "5.1 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "22610 kg m<sup>-3</sup>",
+        "Electrical resistivity": "8.1 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>.6s<sup>2</sup>",
+        "Ionic radii": {
+            "4": 0.77,
+            "5": 0.715,
+            "6": 0.685,
+            "7": 0.665,
+            "8": 0.53
+        },
+        "Liquid range": "1979 K",
+        "Melting point": "3306 K",
+        "Mendeleev no": 63,
+        "Mineral hardness": "7.0",
+        "Molar volume": "8.42 cm<sup>3</sup>",
+        "Name": "Osmium",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7,
+            8
+        ],
+        "Poissons ratio": "0.25",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "222 GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.77,
+                        "ionic_radius": 0.63
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.715,
+                        "ionic_radius": 0.575
+                    }
+                }
+            },
+            "6": {
+                "V": {
+                    "": {
+                        "crystal_radius": 0.63,
+                        "ionic_radius": 0.49
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.685,
+                        "ionic_radius": 0.545
+                    }
+                }
+            },
+            "7": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.665,
+                        "ionic_radius": 0.525
+                    }
+                }
+            },
+            "8": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.53,
+                        "ionic_radius": 0.39
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.66 K",
+        "Thermal conductivity": "88 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.16,
+        "Velocity of sound": "4940 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.352,
+        "iupac_ordering": 62,
+        "IUPAC ordering": 62,
+        "Ground level": "5D4",
+        "Ionization energies": [
+            8.43823,
+            17,
+            25,
+            41,
+            55,
+            70.1,
+            85.1,
+            102.02,
+            168.7,
+            190,
+            213,
+            235,
+            269,
+            298,
+            322,
+            367,
+            410,
+            436,
+            470,
+            520,
+            570,
+            620,
+            670,
+            720,
+            770,
+            820,
+            870,
+            920,
+            970,
+            1015,
+            1262,
+            1311,
+            1364,
+            1420,
+            1474,
+            1528,
+            1606,
+            1660,
+            1720,
+            1776,
+            1996,
+            2052,
+            2112,
+            2168,
+            2336,
+            2400,
+            2552,
+            2615.5,
+            4374,
+            4501,
+            4635,
+            4779,
+            4917,
+            5052,
+            5280,
+            5421,
+            5575,
+            5717,
+            6115,
+            6240,
+            6376,
+            6503,
+            7039,
+            7185,
+            7468,
+            7610,
+            16560,
+            16900,
+            17270,
+            17620,
+            19600,
+            20030,
+            20570,
+            20920.6,
+            83976.21,
+            85614.4
+        ],
+        "Electron affinity": 1.0778013
+    },
+    "P": {
+        "Atomic mass": 30.973762,
+        "Atomic no": 15,
+        "Atomic orbitals": {
+            "1s": -76.061897,
+            "2p": -4.576617,
+            "2s": -6.329346,
+            "3p": -0.20608,
+            "3s": -0.512364
+        },
+        "Atomic radius": 1,
+        "Atomic radius calculated": 0.98,
+        "Boiling point": "550 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "11 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Critical temperature": "994 K",
+        "Density of solid": "1823 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 10 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>3</sup>",
+        "ICSD oxidation states": [
+            3,
+            4,
+            5,
+            -2,
+            -3,
+            -1
+        ],
+        "Ionic radii": {
+            "3": 0.58,
+            "5": 0.52
+        },
+        "Liquid range": "232.7 K",
+        "Melting point": "(white P) 317.3 K",
+        "Mendeleev no": 90,
+        "Mineral hardness": "no data",
+        "Molar volume": "17.02 cm<sup>3</sup>",
+        "Name": "Phosphorus",
+        "Oxidation states": [
+            -3,
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.001212",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.58,
+                        "ionic_radius": 0.44
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.31,
+                        "ionic_radius": 0.17
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.43,
+                        "ionic_radius": 0.29
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.52,
+                        "ionic_radius": 0.38
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.236 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.8,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.19,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 90,
+        "IUPAC ordering": 90,
+        "Ground level": "4S°3/2",
+        "Ionization energies": [
+            10.486686,
+            19.76949,
+            30.20264,
+            51.44387,
+            65.02511,
+            220.43,
+            263.57,
+            309.6,
+            372.31,
+            424.4,
+            479.44,
+            560.62,
+            611.741,
+            2816.90879,
+            3069.8416
+        ],
+        "Electron affinity": 0.7466071
+    },
+    "Pa": {
+        "Atomic mass": 231.03588,
+        "Atomic no": 91,
+        "Atomic orbitals": {
+            "1s": -3606.333629,
+            "2p": -603.470278,
+            "2s": -623.870431,
+            "3d": -127.781168,
+            "3p": -146.485678,
+            "3s": -156.466742,
+            "4d": -25.933121,
+            "4f": -14.105747,
+            "4p": -34.48293,
+            "4s": -39.064507,
+            "5d": -3.659928,
+            "5f": -0.316813,
+            "5p": -6.709821,
+            "5s": -8.463463,
+            "6d": -0.142481,
+            "6p": -0.799756,
+            "6s": -1.287232,
+            "7s": -0.129653
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "no data K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "15370 kg m<sup>-3</sup>",
+        "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>2</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.16,
+            "4": 1.04,
+            "5": 0.92
+        },
+        "Liquid range": "no data K",
+        "Melting point": "1841 K",
+        "Mendeleev no": 46,
+        "Mineral hardness": "no data",
+        "Molar volume": "15.18 cm<sup>3</sup>",
+        "Name": "Protactinium",
+        "Oxidation states": [
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.18,
+                        "ionic_radius": 1.04
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.04,
+                        "ionic_radius": 0.9
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.15,
+                        "ionic_radius": 1.01
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.92,
+                        "ionic_radius": 0.78
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.05,
+                        "ionic_radius": 0.91
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.4 K",
+        "Thermal conductivity": "47 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.1,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.5,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.642,
+        "iupac_ordering": 30,
+        "IUPAC ordering": 30,
+        "Ground level": "4K11/2",
+        "Ionization energies": [
+            5.89,
+            11.9,
+            18.6,
+            30.9,
+            44.3,
+            72,
+            85.1,
+            98.9,
+            111,
+            137,
+            153,
+            187,
+            203,
+            292,
+            316,
+            342,
+            369,
+            395,
+            423,
+            460,
+            488,
+            518,
+            546,
+            690,
+            720,
+            760,
+            790,
+            880,
+            920,
+            1020,
+            1060,
+            1150,
+            1220,
+            1300,
+            1370,
+            1450,
+            1520,
+            1600,
+            1670,
+            1760,
+            1830,
+            1910,
+            1980,
+            2060,
+            2130,
+            2483,
+            2550,
+            2620,
+            2696,
+            2766,
+            2837,
+            2968,
+            3040,
+            3119,
+            3193,
+            3488,
+            3558,
+            3637,
+            3709,
+            4077,
+            4161,
+            4370,
+            4454,
+            7181,
+            7341,
+            7510,
+            7690,
+            7870,
+            8040,
+            8410,
+            8590,
+            8780,
+            8960,
+            9460,
+            9620,
+            9790,
+            9950,
+            11100,
+            11290,
+            11660,
+            11840,
+            24660,
+            25080,
+            25540,
+            25970,
+            30230,
+            30800,
+            31520,
+            31971.6,
+            126296.6,
+            128507.1
+        ],
+        "Electron affinity": 0.55
+    },
+    "Pb": {
+        "Atomic mass": 207.2,
+        "Atomic no": 82,
+        "Atomic orbitals": {
+            "1s": -2901.078061,
+            "2p": -470.877785,
+            "2s": -488.843335,
+            "3d": -91.889924,
+            "3p": -107.950391,
+            "3s": -116.526852,
+            "4d": -15.030026,
+            "4f": -5.592532,
+            "4p": -21.990564,
+            "4s": -25.75333,
+            "5d": -0.902393,
+            "5p": -2.941657,
+            "5s": -4.206797,
+            "6p": -0.141831,
+            "6s": -0.357187
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": 1.54,
+        "Boiling point": "2022 K",
+        "Brinell hardness": "38.3 MN m<sup>-2</sup>",
+        "Bulk modulus": "46 GPa",
+        "Coefficient of linear thermal expansion": "28.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "11340 kg m<sup>-3</sup>",
+        "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            4
+        ],
+        "Ionic radii": {
+            "2": 1.33,
+            "4": 0.915
+        },
+        "Liquid range": "1421.39 K",
+        "Melting point": "600.61 K",
+        "Mendeleev no": 82,
+        "Mineral hardness": "1.5",
+        "Molar volume": "18.26 cm<sup>3</sup>",
+        "Name": "Lead",
+        "Oxidation states": [
+            -4,
+            2,
+            4
+        ],
+        "Poissons ratio": "0.44",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "5.6 GPa",
+        "Shannon radii": {
+            "2": {
+                "IVPY": {
+                    "": {
+                        "crystal_radius": 1.12,
+                        "ionic_radius": 0.98
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.33,
+                        "ionic_radius": 1.19
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.37,
+                        "ionic_radius": 1.23
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.43,
+                        "ionic_radius": 1.29
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.49,
+                        "ionic_radius": 1.35
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.54,
+                        "ionic_radius": 1.4
+                    }
+                },
+                "XI": {
+                    "": {
+                        "crystal_radius": 1.59,
+                        "ionic_radius": 1.45
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.63,
+                        "ionic_radius": 1.49
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.79,
+                        "ionic_radius": 0.65
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.915,
+                        "ionic_radius": 0.775
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.08,
+                        "ionic_radius": 0.94
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "7.2 K",
+        "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.02,
+        "Velocity of sound": "1260 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.33,
+        "Youngs modulus": "16 GPa",
+        "Metallic radius": 1.75,
+        "iupac_ordering": 82,
+        "IUPAC ordering": 82,
+        "Ground level": "1/2,1/2)0",
+        "Ionization energies": [
+            7.4166799,
+            15.032499,
+            31.9373,
+            42.33256,
+            68.8,
+            82.9,
+            100.1,
+            120,
+            138,
+            158,
+            182,
+            203,
+            224,
+            245.1,
+            338.1,
+            374,
+            401,
+            427,
+            478,
+            507,
+            570,
+            610,
+            650,
+            690,
+            750,
+            810,
+            870,
+            930,
+            990,
+            1050,
+            1120,
+            1180,
+            1240,
+            1300,
+            1360,
+            1430,
+            1704,
+            1760,
+            1819,
+            1884,
+            1945,
+            2004,
+            2101,
+            2163,
+            2230,
+            2292,
+            2543,
+            2605,
+            2671,
+            2735,
+            2965,
+            3036,
+            3211,
+            3282.1,
+            5414,
+            5555,
+            5703,
+            5862,
+            6015,
+            6162,
+            6442,
+            6597,
+            6767,
+            6924,
+            7362,
+            7500,
+            7650,
+            7790,
+            8520,
+            8680,
+            9000,
+            9150,
+            19590,
+            19970,
+            20380,
+            20750,
+            23460,
+            23940,
+            24550,
+            24938.2,
+            99491.85,
+            101336.4
+        ],
+        "Electron affinity": 0.3567212
+    },
+    "Pd": {
+        "Atomic mass": 106.42,
+        "Atomic no": 46,
+        "Atomic orbitals": {
+            "1s": -860.134909,
+            "2p": -114.408286,
+            "2s": -123.105078,
+            "3d": -12.132197,
+            "3p": -18.580798,
+            "3s": -22.060898,
+            "4d": -0.160771,
+            "4p": -1.815215,
+            "4s": -2.889173
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.69,
+        "Boiling point": "3236 K",
+        "Brinell hardness": "37.3 MN m<sup>-2</sup>",
+        "Bulk modulus": "180 GPa",
+        "Coefficient of linear thermal expansion": "11.8 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "12023 kg m<sup>-3</sup>",
+        "Electrical resistivity": "10.8 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>",
+        "ICSD oxidation states": [
+            2,
+            4
+        ],
+        "Ionic radii": {
+            "1": 0.73,
+            "2": 1,
+            "3": 0.9,
+            "4": 0.755
+        },
+        "Liquid range": "1407.95 K",
+        "Melting point": "1828.05 K",
+        "Mendeleev no": 69,
+        "Mineral hardness": "4.75",
+        "Molar volume": "8.56 cm<sup>3</sup>",
+        "Name": "Palladium",
+        "Oxidation states": [
+            2,
+            4
+        ],
+        "Poissons ratio": "0.39",
+        "Reflectivity": "72 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "44 GPa",
+        "Shannon radii": {
+            "1": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.73,
+                        "ionic_radius": 0.59
+                    }
+                }
+            },
+            "2": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.78,
+                        "ionic_radius": 0.64
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1,
+                        "ionic_radius": 0.86
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.755,
+                        "ionic_radius": 0.615
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.1,
+        "Velocity of sound": "3070 m s<sup>-1</sup>",
+        "Vickers hardness": "461 MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "121 GPa",
+        "Metallic radius": 1.376,
+        "iupac_ordering": 69,
+        "IUPAC ordering": 69,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            8.336839,
+            19.43,
+            32.93,
+            46,
+            61,
+            84.1,
+            101,
+            120,
+            141,
+            159.9,
+            238.57,
+            260,
+            286,
+            311,
+            342,
+            369.1,
+            427,
+            457.5,
+            810,
+            869,
+            933,
+            1000,
+            1065,
+            1145,
+            1218,
+            1290,
+            1366,
+            1438,
+            1644,
+            1706.2,
+            1781.3,
+            1869,
+            1962,
+            2016,
+            2181,
+            2248.87,
+            5284,
+            5475,
+            5683,
+            5880,
+            6242,
+            6469,
+            6759,
+            6943.097,
+            28776.034,
+            29622.6
+        ],
+        "Electron affinity": 0.5621412
+    },
+    "Pm": {
+        "Atomic mass": 145,
+        "Atomic no": 61,
+        "Atomic orbitals": {
+            "1s": -1562.980284,
+            "2p": -233.455114,
+            "2s": -245.970548,
+            "3d": -37.625433,
+            "3p": -47.921132,
+            "3s": -53.429311,
+            "4d": -4.596822,
+            "4f": -0.200159,
+            "4p": -8.320495,
+            "4s": -10.422756,
+            "5p": -0.817702,
+            "5s": -1.372265,
+            "6s": -0.127053
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": 2.05,
+        "Boiling point": "3273 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "33 GPa",
+        "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7264 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 75 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>5</sup>.6s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.11
+        },
+        "Liquid range": "1900 K",
+        "Melting point": "1373 K",
+        "Mendeleev no": 29,
+        "Mineral hardness": "no data",
+        "Molar volume": "20.23 cm<sup>3</sup>",
+        "Name": "Promethium",
+        "Oxidation states": [
+            3
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "18 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.233,
+                        "ionic_radius": 1.093
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.284,
+                        "ionic_radius": 1.144
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "15 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.38,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.13,
+        "Youngs modulus": "46 GPa",
+        "Metallic radius": 1.811,
+        "iupac_ordering": 43,
+        "IUPAC ordering": 43,
+        "Ground level": "6H°5/2",
+        "Ionization energies": [
+            5.58187,
+            10.938,
+            22.44,
+            41.17,
+            61.7,
+            85,
+            101,
+            116,
+            138,
+            155,
+            174,
+            202,
+            229,
+            248,
+            269,
+            430,
+            462,
+            497,
+            534,
+            569,
+            609,
+            651,
+            689,
+            730,
+            767,
+            916,
+            956,
+            998,
+            1040,
+            1113,
+            1158,
+            1261,
+            1308.7,
+            2251,
+            2344,
+            2443,
+            2549,
+            2652,
+            2755,
+            2892,
+            2997,
+            3112,
+            3219,
+            3519,
+            3613,
+            3718,
+            3816,
+            4056,
+            4166,
+            4371,
+            4476,
+            10115,
+            10378,
+            10671,
+            10942,
+            11819,
+            12136,
+            12532,
+            12797.26,
+            52144.29,
+            53346.1
+        ],
+        "Electron affinity": 0.129
+    },
+    "Po": {
+        "Atomic mass": 210,
+        "Atomic no": 84,
+        "Atomic orbitals": {
+            "1s": -3050.988417,
+            "2p": -498.77192,
+            "2s": -517.275843,
+            "3d": -99.256068,
+            "3p": -115.898384,
+            "3s": -124.783683,
+            "4d": -17.173307,
+            "4f": -7.206499,
+            "4p": -24.481337,
+            "4s": -28.42254,
+            "5d": -1.386458,
+            "5p": -3.655382,
+            "5s": -5.027447,
+            "6p": -0.217889,
+            "6s": -0.493528
+        },
+        "Atomic radius": 1.9,
+        "Atomic radius calculated": 1.35,
+        "Boiling point": "1235 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -2,
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "9196 kg m<sup>-3</sup>",
+        "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>",
+        "Ionic radii": {
+            "4": 1.08,
+            "6": 0.81
+        },
+        "Liquid range": "708 K",
+        "Melting point": "527 K",
+        "Mendeleev no": 91,
+        "Mineral hardness": "no data",
+        "Molar volume": "22.97 cm<sup>3</sup>",
+        "Name": "Polonium",
+        "Oxidation states": [
+            -2,
+            2,
+            4,
+            6
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.08,
+                        "ionic_radius": 0.94
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.22,
+                        "ionic_radius": 1.08
+                    }
+                }
+            },
+            "6": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "20 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.97,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.53,
+        "iupac_ordering": 93,
+        "IUPAC ordering": 93,
+        "Ground level": "3P2",
+        "Ionization energies": [
+            8.41807,
+            19.3,
+            27.3,
+            36,
+            57,
+            69.1,
+            108,
+            125,
+            146.1,
+            166,
+            186,
+            209,
+            235,
+            257,
+            281,
+            304,
+            416,
+            444,
+            473,
+            502,
+            560,
+            590,
+            670,
+            700,
+            740,
+            800,
+            870,
+            930,
+            990,
+            1060,
+            1120,
+            1180,
+            1250,
+            1320,
+            1380,
+            1440,
+            1510,
+            1570,
+            1865,
+            1923,
+            1986,
+            2052,
+            2115,
+            2177,
+            2281,
+            2345,
+            2414,
+            2480,
+            2740,
+            2803,
+            2873,
+            2938,
+            3194,
+            3268,
+            3450,
+            3524.2,
+            5785,
+            5930,
+            6084,
+            6248,
+            6405,
+            6557,
+            6856,
+            7015,
+            7191,
+            7350,
+            7810,
+            7950,
+            8100,
+            8240,
+            9050,
+            9220,
+            9550,
+            9710,
+            20670,
+            21050,
+            21470,
+            21860,
+            24860,
+            25360,
+            25990,
+            26390.4,
+            105064.3,
+            106982.7
+        ],
+        "Electron affinity": 1.407
+    },
+    "Pr": {
+        "Atomic mass": 140.90765,
+        "Atomic no": 59,
+        "Atomic orbitals": {
+            "1s": -1457.338067,
+            "2p": -215.418313,
+            "2s": -227.426363,
+            "3d": -33.913996,
+            "3p": -43.692548,
+            "3s": -48.924994,
+            "4d": -4.154228,
+            "4f": -0.155138,
+            "4p": -7.613108,
+            "4s": -9.577447,
+            "5p": -0.778046,
+            "5s": -1.296106,
+            "6s": -0.124465
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": 2.47,
+        "Boiling point": "3563 K",
+        "Brinell hardness": "481 MN m<sup>-2</sup>",
+        "Bulk modulus": "29 GPa",
+        "Coefficient of linear thermal expansion": "6.7 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6640 kg m<sup>-3</sup>",
+        "Electrical resistivity": "70 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>3</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "3": 1.13,
+            "4": 0.99
+        },
+        "Liquid range": "2355 K",
+        "Melting point": "1208 K",
+        "Mendeleev no": 31,
+        "Mineral hardness": "no data",
+        "Molar volume": "20.80 cm<sup>3</sup>",
+        "Name": "Praseodymium",
+        "Oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "15 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.13,
+                        "ionic_radius": 0.99
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.266,
+                        "ionic_radius": 1.126
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.319,
+                        "ionic_radius": 1.179
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.99,
+                        "ionic_radius": 0.85
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.4,
+        "Velocity of sound": "2280 m s<sup>-1</sup>",
+        "Vickers hardness": "400 MN m<sup>-2</sup>",
+        "X": 1.13,
+        "Youngs modulus": "37 GPa",
+        "Metallic radius": 1.828,
+        "iupac_ordering": 45,
+        "IUPAC ordering": 45,
+        "Ground level": "4I°9/2",
+        "Ionization energies": [
+            5.4702,
+            10.631,
+            21.6237,
+            38.981,
+            57.53,
+            82,
+            97,
+            112,
+            131,
+            148,
+            162,
+            196,
+            217.02,
+            350,
+            378,
+            412,
+            445,
+            478,
+            516,
+            554,
+            590,
+            627,
+            663,
+            803,
+            840,
+            880,
+            920,
+            985,
+            1028,
+            1124,
+            1169.9,
+            2019,
+            2108,
+            2202,
+            2304,
+            2400,
+            2501,
+            2628,
+            2729,
+            2838,
+            2941,
+            3227,
+            3319,
+            3419,
+            3512,
+            3729,
+            3832,
+            4030,
+            4130,
+            9378,
+            9632,
+            9913,
+            10175,
+            10959,
+            11262,
+            11641,
+            11895.89,
+            48571.71,
+            49722.25
+        ],
+        "Electron affinity": 0.1092346
+    },
+    "Pt": {
+        "Atomic mass": 195.084,
+        "Atomic no": 78,
+        "Atomic orbitals": {
+            "1s": -2613.096532,
+            "2p": -417.96053,
+            "2s": -434.858003,
+            "3d": -78.400271,
+            "3p": -93.309108,
+            "3s": -101.274869,
+            "4d": -11.419476,
+            "4f": -3.038049,
+            "4p": -17.697297,
+            "4s": -21.110651,
+            "5d": -0.273634,
+            "5p": -1.884256,
+            "5s": -2.950526,
+            "6s": -0.161308
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.77,
+        "Boiling point": "4098 K",
+        "Brinell hardness": "392 MN m<sup>-2</sup>",
+        "Bulk modulus": "230 GPa",
+        "Coefficient of linear thermal expansion": "8.8 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "21090 kg m<sup>-3</sup>",
+        "Electrical resistivity": "10.6 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>9</sup>.6s<sup>1</sup>",
+        "Ionic radii": {
+            "2": 0.94,
+            "4": 0.765,
+            "5": 0.71
+        },
+        "Liquid range": "2056.6 K",
+        "Melting point": "2041.4 K",
+        "Mendeleev no": 68,
+        "Mineral hardness": "3.5",
+        "Molar volume": "9.09 cm<sup>3</sup>",
+        "Name": "Platinum",
+        "Oxidation states": [
+            -2,
+            2,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.38",
+        "Reflectivity": "73 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "61 GPa",
+        "Shannon radii": {
+            "2": {
+                "IVSQ": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.94,
+                        "ionic_radius": 0.8
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.765,
+                        "ionic_radius": 0.625
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.71,
+                        "ionic_radius": 0.57
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "72 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.13,
+        "Velocity of sound": "2680 m s<sup>-1</sup>",
+        "Vickers hardness": "549 MN m<sup>-2</sup>",
+        "X": 2.28,
+        "Youngs modulus": "168 GPa",
+        "Metallic radius": 1.387,
+        "iupac_ordering": 68,
+        "IUPAC ordering": 68,
+        "Ground level": "3D3",
+        "Ionization energies": [
+            8.95883,
+            18.56,
+            29,
+            43,
+            56,
+            75,
+            91,
+            109,
+            126,
+            144.9,
+            220.4,
+            245,
+            269,
+            293,
+            332,
+            358,
+            392,
+            445,
+            479,
+            507,
+            550,
+            610,
+            660,
+            710,
+            760,
+            820,
+            870,
+            930,
+            980,
+            1040,
+            1090,
+            1140,
+            1402,
+            1454,
+            1509,
+            1567,
+            1624,
+            1680,
+            1763,
+            1821,
+            1883,
+            1941,
+            2171,
+            2228,
+            2291,
+            2350,
+            2536,
+            2603,
+            2762,
+            2827.8,
+            4715,
+            4839,
+            4980,
+            5128,
+            5270,
+            5410,
+            5654,
+            5800,
+            5959,
+            6106,
+            6517,
+            6646,
+            6787,
+            6918,
+            7512,
+            7660,
+            7960,
+            8100,
+            17540,
+            17890,
+            18280,
+            18630,
+            20840,
+            21280,
+            21840,
+            22205.7,
+            88955.18,
+            90659.7
+        ],
+        "Electron affinity": 2.125105
+    },
+    "Pu": {
+        "Atomic mass": 244,
+        "Atomic no": 94,
+        "Atomic orbitals": "no data",
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "3503 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "19816 kg m<sup>-3</sup>",
+        "Electrical resistivity": "150 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>6</sup>.7s<sup>2</sup>",
+        "Ionic radii": {
+            "3": 1.14,
+            "4": 1,
+            "5": 0.88,
+            "6": 0.85
+        },
+        "Liquid range": "2590.5 K",
+        "Melting point": "912.5 K",
+        "Mendeleev no": 43,
+        "Mineral hardness": "no data",
+        "Molar volume": "12.29 cm<sup>3</sup>",
+        "Name": "Plutonium",
+        "Oxidation states": [
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "0.21",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "43 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1,
+                        "ionic_radius": 0.86
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.88,
+                        "ionic_radius": 0.74
+                    }
+                }
+            },
+            "6": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.85,
+                        "ionic_radius": 0.71
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "6 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.43,
+        "Velocity of sound": "2260 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.28,
+        "Youngs modulus": "96 GPa",
+        "Metallic radius": 1.523,
+        "iupac_ordering": 27,
+        "IUPAC ordering": 27,
+        "Ground level": "7F0",
+        "Ionization energies": [
+            6.02576,
+            11.5,
+            21.1,
+            35,
+            49,
+            80,
+            95,
+            109,
+            124,
+            139,
+            159,
+            179,
+            200,
+            219,
+            258,
+            278,
+            389,
+            416,
+            444,
+            474,
+            503,
+            532,
+            575,
+            605,
+            637,
+            668,
+            820,
+            850,
+            890,
+            930,
+            1030,
+            1070,
+            1180,
+            1220,
+            1340,
+            1420,
+            1500,
+            1580,
+            1660,
+            1740,
+            1820,
+            1890,
+            1990,
+            2070,
+            2150,
+            2230,
+            2310,
+            2390,
+            2774,
+            2844,
+            2918,
+            2997,
+            3072,
+            3146,
+            3290,
+            3366,
+            3449,
+            3527,
+            3836,
+            3911,
+            3993,
+            4068,
+            4496,
+            4585,
+            4807,
+            4890,
+            7830,
+            7990,
+            8170,
+            8360,
+            8540,
+            8710,
+            9130,
+            9310,
+            9520,
+            9700,
+            10230,
+            10390,
+            10570,
+            10730,
+            12060,
+            12260,
+            12660,
+            12840,
+            26480,
+            26920,
+            27400,
+            27840,
+            32800,
+            33400,
+            34100,
+            34625.8,
+            136299.2,
+            138646
+        ],
+        "Electron affinity": -0.5
+    },
+    "Ra": {
+        "Atomic mass": 226,
+        "Atomic no": 88,
+        "Atomic orbitals": {
+            "1s": -3362.736563,
+            "2p": -557.513214,
+            "2s": -577.101208,
+            "3d": -115.306476,
+            "3p": -133.12325,
+            "3s": -142.632426,
+            "4d": -22.208125,
+            "4f": -11.181066,
+            "4p": -30.221208,
+            "4s": -34.525628,
+            "5d": -2.819853,
+            "5p": -5.547203,
+            "5s": -7.139137,
+            "6p": -0.634674,
+            "6s": -1.05135,
+            "7s": -0.113732
+        },
+        "Atomic radius": 2.15,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "2010 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "5000 kg m<sup>-3</sup>",
+        "Electrical resistivity": "100 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].7s<sup>2</sup>",
+        "Ionic radii": {
+            "2": 1.62
+        },
+        "Liquid range": "1037 K",
+        "Melting point": "973 K",
+        "Mendeleev no": 13,
+        "Mineral hardness": "no data",
+        "Molar volume": "41.09 cm<sup>3</sup>",
+        "Name": "Radium",
+        "Oxidation states": [
+            2
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "2": {
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.62,
+                        "ionic_radius": 1.48
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.84,
+                        "ionic_radius": 1.7
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "19 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.83,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.9,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "Ra-223": 1210.3
+        },
+        "Metallic radius": 2.293,
+        "iupac_ordering": 12,
+        "IUPAC ordering": 12,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            5.2784239,
+            10.14718,
+            31,
+            41,
+            52.9,
+            64,
+            82,
+            97,
+            124,
+            140,
+            204.9,
+            227,
+            250,
+            274,
+            299,
+            324,
+            356,
+            382,
+            409,
+            435,
+            570,
+            600,
+            630,
+            660,
+            740,
+            770,
+            860,
+            900,
+            970,
+            1040,
+            1110,
+            1180,
+            1250,
+            1320,
+            1390,
+            1460,
+            1530,
+            1610,
+            1680,
+            1750,
+            1820,
+            1880,
+            2208,
+            2271,
+            2338,
+            2409,
+            2477,
+            2544,
+            2662,
+            2731,
+            2806,
+            2876,
+            3155,
+            3224,
+            3298,
+            3368,
+            3682,
+            3762,
+            3959,
+            4040,
+            6565,
+            6718,
+            6881,
+            7056,
+            7222,
+            7380,
+            7720,
+            7890,
+            8080,
+            8250,
+            8730,
+            8880,
+            9040,
+            9200,
+            10190,
+            10360,
+            10720,
+            10890,
+            22900,
+            23300,
+            23750,
+            24160,
+            27830,
+            28370,
+            29050,
+            29479.8,
+            116848.7,
+            118931.3
+        ],
+        "Electron affinity": 0.1
+    },
+    "Rb": {
+        "Atomic mass": 85.4678,
+        "Atomic no": 37,
+        "Atomic orbitals": {
+            "1s": -540.957115,
+            "2p": -64.784678,
+            "2s": -71.291202,
+            "3d": -3.915508,
+            "3p": -8.165416,
+            "3s": -10.513861,
+            "4p": -0.59217,
+            "4s": -1.135051,
+            "5s": -0.085375
+        },
+        "Atomic radius": 2.35,
+        "Atomic radius calculated": 2.65,
+        "Boiling point": "961 K",
+        "Brinell hardness": "0.216 MN m<sup>-2</sup>",
+        "Bulk modulus": "2.5 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1
+        ],
+        "Critical temperature": "2093 K",
+        "Density of solid": "1532 kg m<sup>-3</sup>",
+        "Electrical resistivity": "13.3 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            1
+        ],
+        "Ionic radii": {
+            "1": 1.66
+        },
+        "Liquid range": "648.54 K",
+        "Melting point": "312.46 K",
+        "Mendeleev no": 9,
+        "Mineral hardness": "0.3",
+        "Molar volume": "55.76 cm<sup>3</sup>",
+        "Name": "Rubidium",
+        "Oxidation states": [
+            1
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.66,
+                        "ionic_radius": 1.52
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.7,
+                        "ionic_radius": 1.56
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.75,
+                        "ionic_radius": 1.61
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.77,
+                        "ionic_radius": 1.63
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.8,
+                        "ionic_radius": 1.66
+                    }
+                },
+                "XI": {
+                    "": {
+                        "crystal_radius": 1.83,
+                        "ionic_radius": 1.69
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.86,
+                        "ionic_radius": 1.72
+                    }
+                },
+                "XIV": {
+                    "": {
+                        "crystal_radius": 1.97,
+                        "ionic_radius": 1.83
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "58 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 3.03,
+        "Velocity of sound": "1300 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.82,
+        "Youngs modulus": "2.4 GPa",
+        "Metallic radius": 2.537,
+        "iupac_ordering": 8,
+        "IUPAC ordering": 8,
+        "Ground level": "2S1/2",
+        "Ionization energies": [
+            4.1771281,
+            27.28954,
+            39.247,
+            52.2,
+            68.44,
+            82.9,
+            98.67,
+            132.79,
+            150.628,
+            277.12,
+            313.1,
+            356,
+            400,
+            443,
+            502,
+            550,
+            601,
+            654,
+            706,
+            857,
+            905.3,
+            958.9,
+            1024,
+            1080,
+            1125,
+            1242.5,
+            1294.57,
+            3133.3,
+            3281,
+            3443,
+            3600,
+            3815,
+            3988,
+            4214,
+            4356.865,
+            18305.884,
+            18965.516
+        ],
+        "Electron affinity": 0.48591621
+    },
+    "Re": {
+        "Atomic mass": 186.207,
+        "Atomic no": 75,
+        "Atomic orbitals": {
+            "1s": -2407.665572,
+            "2p": -380.982869,
+            "2s": -397.087707,
+            "3d": -69.57676,
+            "3p": -83.634578,
+            "3s": -91.149193,
+            "4d": -9.516816,
+            "4f": -1.92508,
+            "4p": -15.295495,
+            "4s": -18.454325,
+            "5d": -0.258639,
+            "5p": -1.631227,
+            "5s": -2.567348,
+            "6s": -0.186859
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.88,
+        "Boiling point": "5869 K",
+        "Brinell hardness": "1320 MN m<sup>-2</sup>",
+        "Bulk modulus": "370 GPa",
+        "Coefficient of linear thermal expansion": "6.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "21020 kg m<sup>-3</sup>",
+        "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Ionic radii": {
+            "4": 0.77,
+            "5": 0.72,
+            "6": 0.69,
+            "7": 0.67
+        },
+        "Liquid range": "2410 K",
+        "Melting point": "3459 K",
+        "Mendeleev no": 58,
+        "Mineral hardness": "7.0",
+        "Molar volume": "8.86 cm<sup>3</sup>",
+        "Name": "Rhenium",
+        "Oxidation states": [
+            -3,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "0.30",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "178 GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.77,
+                        "ionic_radius": 0.63
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                }
+            },
+            "6": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.52,
+                        "ionic_radius": 0.38
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.70 K",
+        "Thermal conductivity": "48 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.16,
+        "Velocity of sound": "4700 m s<sup>-1</sup>",
+        "Vickers hardness": "2450 MN m<sup>-2</sup>",
+        "X": 1.9,
+        "Youngs modulus": "463 GPa",
+        "Metallic radius": 1.375,
+        "iupac_ordering": 59,
+        "IUPAC ordering": 59,
+        "Ground level": "6S5/2",
+        "Ionization energies": [
+            7.83352,
+            16.6,
+            27,
+            39.1,
+            51.9,
+            67,
+            82.71,
+            144.4,
+            165,
+            187,
+            208,
+            236,
+            268,
+            291,
+            330,
+            377,
+            403,
+            429,
+            476,
+            520,
+            570,
+            620,
+            670,
+            720,
+            760,
+            810,
+            860,
+            910,
+            953,
+            1194,
+            1242,
+            1294,
+            1349,
+            1402,
+            1454,
+            1530,
+            1583,
+            1641,
+            1696,
+            1912,
+            1966,
+            2025,
+            2080,
+            2240,
+            2302,
+            2450,
+            2514.5,
+            4214,
+            4335,
+            4468,
+            4609,
+            4745,
+            4877,
+            5099,
+            5236,
+            5388,
+            5528,
+            5919,
+            6042,
+            6176,
+            6300,
+            6810,
+            6952,
+            7230,
+            7366,
+            16080,
+            16410,
+            16780,
+            17120,
+            19000,
+            19420,
+            19950,
+            20297.4,
+            81556.9,
+            83162.3
+        ],
+        "Electron affinity": 0.06039663
+    },
+    "Rh": {
+        "Atomic mass": 102.9055,
+        "Atomic no": 45,
+        "Atomic orbitals": {
+            "1s": -821.136773,
+            "2p": -108.357665,
+            "2s": -116.80695,
+            "3d": -11.21725,
+            "3p": -17.415299,
+            "3s": -20.765603,
+            "4d": -0.239422,
+            "4p": -1.806456,
+            "4s": -2.825505,
+            "5s": -0.154624
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.73,
+        "Boiling point": "3968 K",
+        "Brinell hardness": "1100 MN m<sup>-2</sup>",
+        "Bulk modulus": "380 GPa",
+        "Coefficient of linear thermal expansion": "8.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "12450 kg m<sup>-3</sup>",
+        "Electrical resistivity": "4.3 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>8</sup>.5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "3": 0.805,
+            "4": 0.74,
+            "5": 0.69
+        },
+        "Liquid range": "1731 K",
+        "Melting point": "2237 K",
+        "Mendeleev no": 65,
+        "Mineral hardness": "6.0",
+        "Molar volume": "8.28 cm<sup>3</sup>",
+        "Name": "Rhodium",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.26",
+        "Reflectivity": "84 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "150 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.805,
+                        "ionic_radius": 0.665
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.1,
+        "Velocity of sound": "4700 m s<sup>-1</sup>",
+        "Vickers hardness": "1246 MN m<sup>-2</sup>",
+        "X": 2.28,
+        "Youngs modulus": "275 GPa",
+        "Metallic radius": 1.345,
+        "iupac_ordering": 66,
+        "IUPAC ordering": 66,
+        "Ground level": "4F9/2",
+        "Ionization energies": [
+            7.4589,
+            18.08,
+            31.06,
+            42,
+            63,
+            80,
+            97,
+            115.1,
+            135,
+            207.51,
+            228,
+            252.1,
+            277,
+            306,
+            331.58,
+            389.3,
+            415.97,
+            739,
+            794,
+            857,
+            921,
+            984,
+            1061,
+            1131,
+            1202,
+            1274,
+            1344,
+            1544,
+            1604.9,
+            1677.6,
+            1763,
+            1851,
+            1903,
+            2063,
+            2129.22,
+            5018,
+            5203,
+            5406,
+            5600,
+            5940,
+            6161,
+            6444,
+            6623.262,
+            27486.983,
+            28311.965
+        ],
+        "Electron affinity": 1.142892
+    },
+    "Rn": {
+        "Atomic mass": 220,
+        "Atomic no": 86,
+        "Atomic orbitals": {
+            "1s": -3204.756288,
+            "2p": -527.533025,
+            "2s": -546.57796,
+            "3d": -106.945006,
+            "3p": -124.172862,
+            "3s": -133.369144,
+            "4d": -19.449994,
+            "4f": -8.953318,
+            "4p": -27.108985,
+            "4s": -31.230804,
+            "5d": -1.911329,
+            "5p": -4.408702,
+            "5s": -5.889683,
+            "6p": -0.29318,
+            "6s": -0.62657
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": 1.2,
+        "Boiling point": "211.3 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "377 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>",
+        "Liquid range": "9.3 K",
+        "Max oxidation state": 0,
+        "Melting point": "202 K",
+        "Mendeleev no": 6,
+        "Min oxidation state": 0,
+        "Mineral hardness": "no data",
+        "Molar volume": "50.50 cm<sup>3</sup>",
+        "Name": "Radon",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.00361 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.2,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 0,
+        "IUPAC ordering": 0,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            10.7485,
+            21.4,
+            29.4,
+            36.9,
+            52.9,
+            64,
+            88,
+            102,
+            154,
+            173.9,
+            195,
+            218,
+            240,
+            264,
+            293,
+            317,
+            342,
+            367,
+            488,
+            520,
+            550,
+            580,
+            640,
+            680,
+            760,
+            800,
+            850,
+            920,
+            980,
+            1050,
+            1110,
+            1180,
+            1250,
+            1310,
+            1390,
+            1460,
+            1520,
+            1590,
+            1660,
+            1720,
+            2033,
+            2094,
+            2158,
+            2227,
+            2293,
+            2357,
+            2467,
+            2535,
+            2606,
+            2674,
+            2944,
+            3010,
+            3082,
+            3149,
+            3433,
+            3510,
+            3699,
+            3777,
+            6169,
+            6318,
+            6476,
+            6646,
+            6807,
+            6964,
+            7283,
+            7450,
+            7630,
+            7800,
+            8260,
+            8410,
+            8570,
+            8710,
+            9610,
+            9780,
+            10120,
+            10290,
+            21770,
+            22160,
+            22600,
+            22990,
+            26310,
+            26830,
+            27490,
+            27903.1,
+            110842,
+            112843.7
+        ],
+        "Electron affinity": -0.72
+    },
+    "Ru": {
+        "Atomic mass": 101.07,
+        "Atomic no": 44,
+        "Atomic orbitals": {
+            "1s": -782.918621,
+            "2p": -102.333649,
+            "2s": -110.536054,
+            "3d": -10.195668,
+            "3p": -16.145217,
+            "3s": -19.366692,
+            "4d": -0.210375,
+            "4p": -1.667549,
+            "4s": -2.628363,
+            "5s": -0.152834
+        },
+        "Atomic radius": 1.3,
+        "Atomic radius calculated": 1.78,
+        "Boiling point": "4423 K",
+        "Brinell hardness": "2160 MN m<sup>-2</sup>",
+        "Bulk modulus": "220 GPa",
+        "Coefficient of linear thermal expansion": "6.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "12370 kg m<sup>-3</sup>",
+        "Electrical resistivity": "7.1 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>7</sup>.5s<sup>1</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Ionic radii": {
+            "3": 0.82,
+            "4": 0.76,
+            "5": 0.705,
+            "7": 0.52,
+            "8": 0.5
+        },
+        "Liquid range": "1816 K",
+        "Melting point": "2607 K",
+        "Mendeleev no": 62,
+        "Mineral hardness": "6.5",
+        "Molar volume": "8.17 cm<sup>3</sup>",
+        "Name": "Ruthenium",
+        "Oxidation states": [
+            -2,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7,
+            8
+        ],
+        "Poissons ratio": "0.30",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "173 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.705,
+                        "ionic_radius": 0.565
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.52,
+                        "ionic_radius": 0.38
+                    }
+                }
+            },
+            "8": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.5,
+                        "ionic_radius": 0.36
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.49 K",
+        "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.13,
+        "Velocity of sound": "5970 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.2,
+        "Youngs modulus": "447 GPa",
+        "Metallic radius": 1.339,
+        "iupac_ordering": 63,
+        "IUPAC ordering": 63,
+        "Ground level": "5F5",
+        "Ionization energies": [
+            7.3605,
+            16.76,
+            28.47,
+            45,
+            59,
+            76,
+            93,
+            110,
+            178.41,
+            198,
+            219.9,
+            245,
+            271,
+            295.9,
+            348,
+            376.25,
+            670,
+            723,
+            784,
+            845,
+            905,
+            981,
+            1048,
+            1115,
+            1187,
+            1253,
+            1447,
+            1506.7,
+            1577,
+            1659,
+            1743,
+            1794,
+            1949,
+            2013.04,
+            4758,
+            4939,
+            5136,
+            5330,
+            5647,
+            5861,
+            6137,
+            6311.721,
+            26229.895,
+            27033.502
+        ],
+        "Electron affinity": 1.0463825
+    },
+    "S": {
+        "Atomic mass": 32.065,
+        "Atomic no": 16,
+        "Atomic orbitals": {
+            "1s": -87.789937,
+            "2p": -5.751257,
+            "2s": -7.69994,
+            "3p": -0.261676,
+            "3s": -0.630912
+        },
+        "Atomic radius": 1,
+        "Atomic radius calculated": 0.88,
+        "Boiling point": "717.87 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "7.7 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -2,
+            2,
+            4,
+            6
+        ],
+        "Critical temperature": "1314 K",
+        "Density of solid": "1960 kg m<sup>-3</sup>",
+        "Electrical resistivity": "&gt; 10<sup>23</sup>10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>",
+        "ICSD oxidation states": [
+            -1,
+            2,
+            4,
+            -2,
+            6
+        ],
+        "Ionic radii": {
+            "4": 0.51,
+            "6": 0.43,
+            "-2": 1.7
+        },
+        "Liquid range": "329.51 K",
+        "Melting point": "388.36 K",
+        "Mendeleev no": 94,
+        "Mineral hardness": "2.0",
+        "Molar volume": "15.53 cm<sup>3</sup>",
+        "Name": "Sulfur",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.001111",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.51,
+                        "ionic_radius": 0.37
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.26,
+                        "ionic_radius": 0.12
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.43,
+                        "ionic_radius": 0.29
+                    }
+                }
+            },
+            "-2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.7,
+                        "ionic_radius": 1.84
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.205 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.8,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.58,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "S-33": -67.8,
+            "S-35": 47.1
+        },
+        "Metallic radius": "no data",
+        "iupac_ordering": 96,
+        "IUPAC ordering": 96,
+        "Ground level": "3P2",
+        "Ionization energies": [
+            10.36001,
+            23.33788,
+            34.86,
+            47.222,
+            72.5945,
+            88.0529,
+            280.954,
+            328.794,
+            379.84,
+            447.7,
+            504.55,
+            564.41,
+            651.96,
+            706.994,
+            3223.7807,
+            3494.1879
+        ],
+        "Electron affinity": 2.077104512
+    },
+    "Sb": {
+        "Atomic mass": 121.76,
+        "Atomic no": 51,
+        "Atomic orbitals": {
+            "1s": -1070.823495,
+            "2p": -149.214271,
+            "2s": -159.171745,
+            "3d": -19.239895,
+            "3p": -26.956184,
+            "3s": -31.098242,
+            "4d": -1.297338,
+            "4p": -3.646579,
+            "4s": -5.04964,
+            "5p": -0.185623,
+            "5s": -0.445605
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 1.33,
+        "Boiling point": "1860 K",
+        "Brinell hardness": "294 MN m<sup>-2</sup>",
+        "Bulk modulus": "42 GPa",
+        "Coefficient of linear thermal expansion": "11 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6697 kg m<sup>-3</sup>",
+        "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>3</sup>",
+        "ICSD oxidation states": [
+            -2,
+            3,
+            5,
+            -1,
+            -3
+        ],
+        "Ionic radii": {
+            "3": 0.9,
+            "5": 0.76
+        },
+        "Liquid range": "956.22 K",
+        "Melting point": "903.78 K",
+        "Mendeleev no": 88,
+        "Mineral hardness": "3.0",
+        "Molar volume": "18.19 cm<sup>3</sup>",
+        "Name": "Antimony",
+        "Oxidation states": [
+            -3,
+            3,
+            5
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "55 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "20 GPa",
+        "Shannon radii": {
+            "3": {
+                "IVPY": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.94,
+                        "ionic_radius": 0.8
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "24 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.06,
+        "Velocity of sound": "3420 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.05,
+        "Youngs modulus": "55 GPa",
+        "NMR Quadrupole Moment": {
+            "Sb-121": -543.11,
+            "Sb-123": -692.14
+        },
+        "Metallic radius": 1.61,
+        "iupac_ordering": 88,
+        "IUPAC ordering": 88,
+        "Ground level": "4S°3/2",
+        "Ionization energies": [
+            8.608389,
+            16.626,
+            25.3235,
+            43.804,
+            55,
+            99.51,
+            117,
+            139,
+            162,
+            185,
+            214,
+            238,
+            265,
+            292,
+            317,
+            420,
+            447,
+            479,
+            510,
+            552,
+            584,
+            657,
+            693.26,
+            1214,
+            1285,
+            1360,
+            1441,
+            1518,
+            1606,
+            1698,
+            1781,
+            1869,
+            1954,
+            2190,
+            2266,
+            2349,
+            2428,
+            2567,
+            2654,
+            2815,
+            2900,
+            6714,
+            6929,
+            7167,
+            7390,
+            7887,
+            8140,
+            8455,
+            8669.48,
+            35710.028,
+            36668.05
+        ],
+        "Electron affinity": 1.04740119
+    },
+    "Sc": {
+        "Atomic mass": 44.955912,
+        "Atomic no": 21,
+        "Atomic orbitals": {
+            "1s": -160.184109,
+            "2p": -14.240006,
+            "2s": -17.206464,
+            "3d": -0.13108,
+            "3p": -1.233165,
+            "3s": -1.988378,
+            "4s": -0.156478
+        },
+        "Atomic radius": 1.6,
+        "Atomic radius calculated": 1.84,
+        "Boiling point": "3103 K",
+        "Brinell hardness": "750 MN m<sup>-2</sup>",
+        "Bulk modulus": "57 GPa",
+        "Coefficient of linear thermal expansion": "10.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2985 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 55 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>1</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "3": 0.885
+        },
+        "Liquid range": "1289 K",
+        "Melting point": "1814 K",
+        "Mendeleev no": 19,
+        "Mineral hardness": "no data",
+        "Molar volume": "15.00 cm<sup>3</sup>",
+        "Name": "Scandium",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "29 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.885,
+                        "ionic_radius": 0.745
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.01,
+                        "ionic_radius": 0.87
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.05  (under pressure)K",
+        "Thermal conductivity": "16 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.15,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.36,
+        "Youngs modulus": "74 GPa",
+        "NMR Quadrupole Moment": {
+            "Sc-45": -220.2
+        },
+        "Metallic radius": 1.641,
+        "iupac_ordering": 49,
+        "IUPAC ordering": 49,
+        "Ground level": "2D3/2",
+        "Ionization energies": [
+            6.56149,
+            12.79977,
+            24.756839,
+            73.4894,
+            91.95,
+            110.68,
+            137.99,
+            158.08,
+            180.03,
+            225.18,
+            249.798,
+            687.36,
+            757.7,
+            833.2,
+            926.5,
+            1008.6,
+            1093.5,
+            1213.1,
+            1287.957,
+            5674.9037,
+            6033.7542
+        ],
+        "Electron affinity": 0.1882
+    },
+    "Se": {
+        "Atomic mass": 78.96,
+        "Atomic no": 34,
+        "Atomic orbitals": {
+            "1s": -451.300258,
+            "2p": -51.514388,
+            "2s": -57.311948,
+            "3d": -2.011392,
+            "3p": -5.553517,
+            "3s": -7.547186,
+            "4p": -0.245806,
+            "4s": -0.621248
+        },
+        "Atomic radius": 1.15,
+        "Atomic radius calculated": 1.03,
+        "Boiling point": "958 K",
+        "Brinell hardness": "736 MN m<sup>-2</sup>",
+        "Bulk modulus": "8.3 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -2,
+            2,
+            4,
+            6
+        ],
+        "Critical temperature": "1766 K",
+        "Density of solid": "4819 kg m<sup>-3</sup>",
+        "Electrical resistivity": "high 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>",
+        "ICSD oxidation states": [
+            -1,
+            4,
+            -2,
+            6
+        ],
+        "Ionic radii": {
+            "4": 0.64,
+            "6": 0.56,
+            "-2": 1.84
+        },
+        "Liquid range": "464 K",
+        "Melting point": "494 K",
+        "Mendeleev no": 93,
+        "Mineral hardness": "2.0",
+        "Molar volume": "16.42 cm<sup>3</sup>",
+        "Name": "Selenium",
+        "Oxidation states": [
+            -2,
+            2,
+            4,
+            6
+        ],
+        "Poissons ratio": "0.33",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000895",
+        "Rigidity modulus": "3.7 GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.64,
+                        "ionic_radius": 0.5
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.42,
+                        "ionic_radius": 0.28
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.56,
+                        "ionic_radius": 0.42
+                    }
+                }
+            },
+            "-2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.84,
+                        "ionic_radius": 1.98
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.52 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.9,
+        "Velocity of sound": "3350 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.55,
+        "Youngs modulus": "10 GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 95,
+        "IUPAC ordering": 95,
+        "Ground level": "3P2",
+        "Ionization energies": [
+            9.752392,
+            21.196,
+            31.697,
+            42.947,
+            68.3,
+            81.83,
+            155.327,
+            184,
+            219,
+            255,
+            291,
+            342.9,
+            383,
+            426,
+            473,
+            517,
+            650.5,
+            693.4,
+            739.8,
+            798,
+            845.8,
+            887,
+            989.6,
+            1036.36,
+            2540.7,
+            2674,
+            2820,
+            2964,
+            3146,
+            3301.8,
+            3507,
+            3636.526,
+            15367.491,
+            15968.084
+        ],
+        "Electron affinity": 2.020604712
+    },
+    "Si": {
+        "Atomic mass": 28.0855,
+        "Atomic no": 14,
+        "Atomic orbitals": {
+            "1s": -65.184426,
+            "2p": -3.514938,
+            "2s": -5.075056,
+            "3p": -0.153293,
+            "3s": -0.398139
+        },
+        "Atomic radius": 1.1,
+        "Atomic radius calculated": 1.11,
+        "Boiling point": "3173 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "100 GPa",
+        "Coefficient of linear thermal expansion": "2.6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -4,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2330 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 100000 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
+        "ICSD oxidation states": [
+            -4,
+            4
+        ],
+        "Ionic radii": {
+            "4": 0.54
+        },
+        "Liquid range": "1486 K",
+        "Melting point": "1687 K",
+        "Mendeleev no": 85,
+        "Mineral hardness": "6.5",
+        "Molar volume": "12.06 cm<sup>3</sup>",
+        "Name": "Silicon",
+        "Oxidation states": [
+            -4,
+            -3,
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "28 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.4,
+                        "ionic_radius": 0.26
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.54,
+                        "ionic_radius": 0.4
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "150 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.1,
+        "Velocity of sound": "2200 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.9,
+        "Youngs modulus": "47 GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 85,
+        "IUPAC ordering": 85,
+        "Ground level": "3P0",
+        "Ionization energies": [
+            8.15168,
+            16.34585,
+            33.493,
+            45.14179,
+            166.767,
+            205.279,
+            246.57,
+            303.59,
+            351.28,
+            401.38,
+            476.273,
+            523.415,
+            2437.65815,
+            2673.17755
+        ],
+        "Electron affinity": 1.38952128
+    },
+    "Sm": {
+        "Atomic mass": 150.36,
+        "Atomic no": 62,
+        "Atomic orbitals": {
+            "1s": -1617.183426,
+            "2p": -242.729726,
+            "2s": -255.498846,
+            "3d": -39.528656,
+            "3p": -50.08426,
+            "3s": -55.731133,
+            "4d": -4.814978,
+            "4f": -0.21776,
+            "4p": -8.672685,
+            "4s": -10.844667,
+            "5p": -0.835987,
+            "5s": -1.408552,
+            "6s": -0.128259
+        },
+        "Atomic radius": 1.85,
+        "Atomic radius calculated": 2.38,
+        "Boiling point": "2076 K",
+        "Brinell hardness": "441 MN m<sup>-2</sup>",
+        "Bulk modulus": "38 GPa",
+        "Coefficient of linear thermal expansion": "12.7 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7353 kg m<sup>-3</sup>",
+        "Electrical resistivity": "94 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>6</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.36,
+            "3": 1.0979999999999999
+        },
+        "Liquid range": "731 K",
+        "Melting point": "1345 K",
+        "Mendeleev no": 28,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.98 cm<sup>3</sup>",
+        "Name": "Samarium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.27",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "20 GPa",
+        "Shannon radii": {
+            "2": {
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.36,
+                        "ionic_radius": 1.22
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.41,
+                        "ionic_radius": 1.27
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.46,
+                        "ionic_radius": 1.32
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.098,
+                        "ionic_radius": 0.958
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.02
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.219,
+                        "ionic_radius": 1.079
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.272,
+                        "ionic_radius": 1.132
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.38,
+                        "ionic_radius": 1.24
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "13 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.36,
+        "Velocity of sound": "2130 m s<sup>-1</sup>",
+        "Vickers hardness": "412 MN m<sup>-2</sup>",
+        "X": 1.17,
+        "Youngs modulus": "50 GPa",
+        "Metallic radius": 1.804,
+        "iupac_ordering": 42,
+        "IUPAC ordering": 42,
+        "Ground level": "7F0",
+        "Ionization energies": [
+            5.64371,
+            11.078,
+            23.55,
+            41.64,
+            62.7,
+            87,
+            103,
+            118,
+            141,
+            158,
+            179,
+            208,
+            237,
+            257,
+            276,
+            306.5,
+            474,
+            506,
+            543,
+            581,
+            617,
+            658,
+            702,
+            742,
+            782,
+            822,
+            976,
+            1016,
+            1060,
+            1103,
+            1180,
+            1226,
+            1332,
+            1381.56,
+            2371,
+            2466,
+            2569,
+            2676,
+            2782,
+            2887,
+            3028,
+            3137,
+            3253,
+            3363,
+            3669,
+            3766,
+            3873,
+            3971,
+            4227,
+            4337,
+            4548,
+            4655,
+            10494,
+            10762,
+            11060,
+            11337,
+            12264,
+            12588,
+            12992,
+            13262.85,
+            53986.12,
+            55214.23
+        ],
+        "Electron affinity": 0.162
+    },
+    "Sn": {
+        "Atomic mass": 118.71,
+        "Atomic no": 50,
+        "Atomic orbitals": {
+            "1s": -1026.762169,
+            "2p": -141.821093,
+            "2s": -151.523991,
+            "3d": -17.657276,
+            "3p": -25.117913,
+            "3s": -29.125969,
+            "4d": -1.004952,
+            "4p": -3.211998,
+            "4s": -4.546335,
+            "5p": -0.14445,
+            "5s": -0.369349
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 1.45,
+        "Boiling point": "2875 K",
+        "Brinell hardness": "51 MN m<sup>-2</sup>",
+        "Bulk modulus": "58 GPa",
+        "Coefficient of linear thermal expansion": "22 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -4,
+            2,
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7310 kg m<sup>-3</sup>",
+        "Electrical resistivity": "11.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "4": 0.83
+        },
+        "Liquid range": "2369.92 K",
+        "Melting point": "505.08 K",
+        "Mendeleev no": 83,
+        "Mineral hardness": "1.5",
+        "Molar volume": "16.29 cm<sup>3</sup>",
+        "Name": "Tin",
+        "Oxidation states": [
+            -4,
+            2,
+            4
+        ],
+        "Poissons ratio": "0.36",
+        "Reflectivity": "54 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "18 GPa",
+        "Shannon radii": {
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.69,
+                        "ionic_radius": 0.55
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.89,
+                        "ionic_radius": 0.75
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.95,
+                        "ionic_radius": 0.81
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "3.72 K",
+        "Thermal conductivity": "67 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.17,
+        "Velocity of sound": "2500 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.96,
+        "Youngs modulus": "50 GPa",
+        "NMR Quadrupole Moment": {
+            "Sn-119": -132.1
+        },
+        "Metallic radius": 1.58,
+        "iupac_ordering": 83,
+        "IUPAC ordering": 83,
+        "Ground level": "3P0",
+        "Ionization energies": [
+            7.343918,
+            14.63307,
+            30.506,
+            40.74,
+            77.03,
+            94,
+            112.9,
+            135,
+            156,
+            184,
+            208,
+            232,
+            258,
+            282,
+            379,
+            407,
+            437,
+            466,
+            506,
+            537,
+            608,
+            642.35,
+            1127,
+            1195,
+            1269,
+            1347,
+            1421,
+            1508,
+            1596,
+            1676,
+            1763,
+            1844,
+            2074,
+            2142.1,
+            2227,
+            2326,
+            2443,
+            2499,
+            2687,
+            2762.49,
+            6421,
+            6631,
+            6859,
+            7080,
+            7531,
+            7790,
+            8103,
+            8306.95,
+            34257.143,
+            35192.39
+        ],
+        "Electron affinity": 1.1120702
+    },
+    "Sr": {
+        "Atomic mass": 87.62,
+        "Atomic no": 38,
+        "Atomic orbitals": {
+            "1s": -572.870169,
+            "2p": -69.745941,
+            "2s": -76.491823,
+            "3d": -4.813498,
+            "3p": -9.301863,
+            "3s": -11.771585,
+            "4p": -0.844489,
+            "4s": -1.455317,
+            "5s": -0.131793
+        },
+        "Atomic radius": 2,
+        "Atomic radius calculated": 2.19,
+        "Boiling point": "1655 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "22.5 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "2630 kg m<sup>-3</sup>",
+        "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].5s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 1.32
+        },
+        "Liquid range": "605 K",
+        "Melting point": "1050 K",
+        "Mendeleev no": 15,
+        "Mineral hardness": "1.5",
+        "Molar volume": "33.94 cm<sup>3</sup>",
+        "Name": "Strontium",
+        "Oxidation states": [
+            2
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "6.1 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.32,
+                        "ionic_radius": 1.18
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.35,
+                        "ionic_radius": 1.21
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.4,
+                        "ionic_radius": 1.26
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.45,
+                        "ionic_radius": 1.31
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.5,
+                        "ionic_radius": 1.36
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.58,
+                        "ionic_radius": 1.44
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "35 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.49,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 0.95,
+        "Youngs modulus": "no data GPa",
+        "NMR Quadrupole Moment": {
+            "Sr-87": 305.2
+        },
+        "Metallic radius": 2.151,
+        "iupac_ordering": 14,
+        "IUPAC ordering": 14,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            5.69486745,
+            11.0302765,
+            42.88353,
+            56.28,
+            70.7,
+            88,
+            104,
+            121.21,
+            158.33,
+            177.3,
+            324.07,
+            362,
+            408,
+            454,
+            499,
+            562,
+            612,
+            665,
+            722,
+            774,
+            932,
+            982.1,
+            1038,
+            1105,
+            1165,
+            1211,
+            1333.4,
+            1387.19,
+            3344.7,
+            3497,
+            3664,
+            3830,
+            4053,
+            4232,
+            4465,
+            4612.397,
+            19345.588,
+            20025.233
+        ],
+        "Electron affinity": 0.052066
+    },
+    "Ta": {
+        "Atomic mass": 180.94788,
+        "Atomic no": 73,
+        "Atomic orbitals": {
+            "1s": -2275.371387,
+            "2p": -357.248334,
+            "2s": -372.828724,
+            "3d": -63.942521,
+            "3p": -77.440942,
+            "3s": -84.658467,
+            "4d": -8.265848,
+            "4f": -1.199347,
+            "4p": -13.71981,
+            "4s": -16.713337,
+            "5d": -0.182464,
+            "5p": -1.37653,
+            "5s": -2.223807,
+            "6s": -0.174814
+        },
+        "Atomic radius": 1.45,
+        "Atomic radius calculated": 2,
+        "Boiling point": "5731 K",
+        "Brinell hardness": "800 MN m<sup>-2</sup>",
+        "Bulk modulus": "200 GPa",
+        "Coefficient of linear thermal expansion": "6.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "16650 kg m<sup>-3</sup>",
+        "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4,
+            5
+        ],
+        "Ionic radii": {
+            "3": 0.86,
+            "4": 0.82,
+            "5": 0.78
+        },
+        "Liquid range": "2441 K",
+        "Melting point": "3290 K",
+        "Mendeleev no": 52,
+        "Mineral hardness": "6.5",
+        "Molar volume": "10.85 cm<sup>3</sup>",
+        "Name": "Tantalum",
+        "Oxidation states": [
+            -1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "0.34",
+        "Reflectivity": "78 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "69 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.78,
+                        "ionic_radius": 0.64
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.83,
+                        "ionic_radius": 0.69
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.88,
+                        "ionic_radius": 0.74
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "4.47 K",
+        "Thermal conductivity": "57 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.22,
+        "Velocity of sound": "3400 m s<sup>-1</sup>",
+        "Vickers hardness": "873 MN m<sup>-2</sup>",
+        "X": 1.5,
+        "Youngs modulus": "186 GPa",
+        "Metallic radius": 1.47,
+        "iupac_ordering": 53,
+        "IUPAC ordering": 53,
+        "Ground level": "4F3/2",
+        "Ionization energies": [
+            7.549571,
+            16.2,
+            23.1,
+            35,
+            48.272,
+            94.01,
+            119,
+            139,
+            159,
+            180,
+            213,
+            235,
+            262,
+            304,
+            338,
+            363,
+            396,
+            439,
+            482,
+            530,
+            570,
+            610,
+            660,
+            700,
+            750,
+            790,
+            832,
+            1064,
+            1110,
+            1160,
+            1211,
+            1262,
+            1313,
+            1382,
+            1434,
+            1490,
+            1542,
+            1748,
+            1799,
+            1857,
+            1910,
+            2053,
+            2113,
+            2254,
+            2314.7,
+            3898.7,
+            4014,
+            4143,
+            4278,
+            4410,
+            4537,
+            4745,
+            4877,
+            5024,
+            5159,
+            5537,
+            5655,
+            5785,
+            5907,
+            6364,
+            6502,
+            6769,
+            6900,
+            15137,
+            15461,
+            15820,
+            16150,
+            17840,
+            18250,
+            18760,
+            19088.51,
+            76852.03,
+            78394.7
+        ],
+        "Electron affinity": 0.32312
+    },
+    "Tb": {
+        "Atomic mass": 158.92535,
+        "Atomic no": 65,
+        "Atomic orbitals": {
+            "1s": -1785.331942,
+            "2p": -271.590585,
+            "2s": -285.121013,
+            "3d": -45.443863,
+            "3p": -56.785113,
+            "3s": -62.851563,
+            "4d": -5.467662,
+            "4f": -0.256311,
+            "4p": -9.735637,
+            "4s": -12.120486,
+            "5p": -0.88723,
+            "5s": -1.513669,
+            "6s": -0.131677
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.25,
+        "Boiling point": "3503 K",
+        "Brinell hardness": "677 MN m<sup>-2</sup>",
+        "Bulk modulus": "38.7 GPa",
+        "Coefficient of linear thermal expansion": "10.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "8219 kg m<sup>-3</sup>",
+        "Electrical resistivity": "115 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>9</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "3": 1.063,
+            "4": 0.9
+        },
+        "Liquid range": "1874 K",
+        "Melting point": "1629 K",
+        "Mendeleev no": 26,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.30 cm<sup>3</sup>",
+        "Name": "Terbium",
+        "Oxidation states": [
+            1,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.26",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "22 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.063,
+                        "ionic_radius": 0.923
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.12,
+                        "ionic_radius": 0.98
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.18,
+                        "ionic_radius": 1.04
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.235,
+                        "ionic_radius": 1.095
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.02,
+                        "ionic_radius": 0.88
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "11 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.33,
+        "Velocity of sound": "2620 m s<sup>-1</sup>",
+        "Vickers hardness": "863 MN m<sup>-2</sup>",
+        "X": 1.1,
+        "Youngs modulus": "56 GPa",
+        "Metallic radius": 1.781,
+        "iupac_ordering": 39,
+        "IUPAC ordering": 39,
+        "Ground level": "6H°15/2",
+        "Ionization energies": [
+            5.8638,
+            11.513,
+            21.82,
+            39.33,
+            66.5,
+            90,
+            108,
+            125,
+            143,
+            168,
+            186,
+            216,
+            250,
+            273,
+            294,
+            325,
+            358,
+            393,
+            426.6,
+            613,
+            651,
+            690,
+            732,
+            772,
+            816,
+            866,
+            909,
+            954,
+            997,
+            1165,
+            1208,
+            1256,
+            1301,
+            1393,
+            1443,
+            1559,
+            1610.4,
+            2750,
+            2852,
+            2961,
+            3078,
+            3189,
+            3300,
+            3458,
+            3573,
+            3698,
+            3814,
+            4139,
+            4242,
+            4355,
+            4460,
+            4760,
+            4877,
+            5103,
+            5217,
+            11673,
+            11957,
+            12272,
+            12563,
+            13658,
+            14003,
+            14434,
+            14721.02,
+            59739.3,
+            61049.65
+        ],
+        "Electron affinity": 0.131318
+    },
+    "Tc": {
+        "Atomic mass": 98,
+        "Atomic no": 43,
+        "Atomic orbitals": {
+            "1s": -745.742024,
+            "2p": -96.61021,
+            "2s": -104.567508,
+            "3d": -9.33986,
+            "3p": -15.041738,
+            "3s": -18.135303,
+            "4d": -0.270262,
+            "4p": -1.64323,
+            "4s": -2.550712,
+            "5s": -0.183636
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.83,
+        "Boiling point": "4538 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4,
+            7
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "11500 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 22 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>2</sup>",
+        "Ionic radii": {
+            "4": 0.785,
+            "5": 0.74,
+            "7": 0.7
+        },
+        "Liquid range": "2108 K",
+        "Melting point": "2430 K",
+        "Mendeleev no": 59,
+        "Mineral hardness": "no data",
+        "Molar volume": "8.63 cm<sup>3</sup>",
+        "Name": "Technetium",
+        "Oxidation states": [
+            -3,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6,
+            7
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.785,
+                        "ionic_radius": 0.645
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                }
+            },
+            "7": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.51,
+                        "ionic_radius": 0.37
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.7,
+                        "ionic_radius": 0.56
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "7.8 K",
+        "Thermal conductivity": "51 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.16,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.9,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": 1.363,
+        "iupac_ordering": 60,
+        "IUPAC ordering": 60,
+        "Ground level": "6S5/2",
+        "Ionization energies": [
+            7.11938,
+            15.26,
+            29.55,
+            41,
+            57,
+            72,
+            88,
+            150,
+            169,
+            189.9,
+            214,
+            239,
+            262.08,
+            311,
+            338.55,
+            604,
+            655,
+            713,
+            773,
+            829,
+            904,
+            968,
+            1032,
+            1102,
+            1166,
+            1354,
+            1411.6,
+            1479.5,
+            1559,
+            1638,
+            1689,
+            1838,
+            1900.28,
+            4505,
+            4681,
+            4874,
+            5060,
+            5361,
+            5570,
+            5838,
+            6008.391,
+            25004.533,
+            25786.99
+        ],
+        "Electron affinity": 0.552
+    },
+    "Te": {
+        "Atomic mass": 127.6,
+        "Atomic no": 52,
+        "Atomic orbitals": {
+            "1s": -1115.831819,
+            "2p": -156.808583,
+            "2s": -167.021776,
+            "3d": -20.887801,
+            "3p": -28.860685,
+            "3s": -33.137485,
+            "4d": -1.608381,
+            "4p": -4.100084,
+            "4s": -5.572846,
+            "5p": -0.226594,
+            "5s": -0.520997
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.23,
+        "Boiling point": "1261 K",
+        "Brinell hardness": "180 MN m<sup>-2</sup>",
+        "Bulk modulus": "65 GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            -2,
+            2,
+            4,
+            6
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6240 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 10000 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>",
+        "ICSD oxidation states": [
+            -2,
+            4,
+            -1,
+            6
+        ],
+        "Ionic radii": {
+            "4": 1.11,
+            "6": 0.7,
+            "-2": 2.07
+        },
+        "Liquid range": "538.34 K",
+        "Melting point": "722.66 K",
+        "Mendeleev no": 92,
+        "Mineral hardness": "2.25",
+        "Molar volume": "20.46 cm<sup>3</sup>",
+        "Name": "Tellurium",
+        "Oxidation states": [
+            -2,
+            2,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "no data",
+        "Reflectivity": "50 %",
+        "Refractive index": "1.000991",
+        "Rigidity modulus": "16 GPa",
+        "Shannon radii": {
+            "4": {
+                "III": {
+                    "": {
+                        "crystal_radius": 0.66,
+                        "ionic_radius": 0.52
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.8,
+                        "ionic_radius": 0.66
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.11,
+                        "ionic_radius": 0.97
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.57,
+                        "ionic_radius": 0.43
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.7,
+                        "ionic_radius": 0.56
+                    }
+                }
+            },
+            "-2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 2.07,
+                        "ionic_radius": 2.21
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "3 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.06,
+        "Velocity of sound": "2610 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.1,
+        "Youngs modulus": "43 GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 94,
+        "IUPAC ordering": 94,
+        "Ground level": "3P2",
+        "Ionization energies": [
+            9.009808,
+            18.6,
+            27.84,
+            37.4155,
+            59.3,
+            69.1,
+            124.2,
+            143,
+            167,
+            191.1,
+            215,
+            245,
+            272,
+            299,
+            328,
+            354,
+            461,
+            491,
+            522,
+            555,
+            599,
+            633,
+            709,
+            746.12,
+            1304,
+            1377,
+            1455,
+            1538,
+            1618,
+            1707,
+            1803,
+            1889,
+            1979,
+            2066,
+            2309,
+            2386,
+            2472,
+            2552,
+            2700,
+            2788,
+            2954,
+            3041,
+            7022,
+            7243,
+            7485,
+            7714,
+            8240,
+            8499,
+            8821,
+            9040.83,
+            37196.522,
+            38177.56
+        ],
+        "Electron affinity": 1.9708757
+    },
+    "Th": {
+        "Atomic mass": 232.03806,
+        "Atomic no": 90,
+        "Atomic orbitals": {
+            "1s": -3524.439052,
+            "2p": -588.218112,
+            "2s": -608.350958,
+            "3d": -123.846396,
+            "3p": -142.25581,
+            "3s": -152.079741,
+            "4d": -24.955184,
+            "4f": -13.397389,
+            "4p": -33.325252,
+            "4s": -37.814094,
+            "5d": -3.625729,
+            "5p": -6.58281,
+            "5s": -8.287057,
+            "6d": -0.172896,
+            "6p": -0.846921,
+            "6s": -1.333769,
+            "7s": -0.135872
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "5093 K",
+        "Brinell hardness": "400 MN m<sup>-2</sup>",
+        "Bulk modulus": "54 GPa",
+        "Coefficient of linear thermal expansion": "11.0 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "11724 kg m<sup>-3</sup>",
+        "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].6d<sup>2</sup>.7s<sup>2</sup>",
+        "ICSD oxidation states": [
+            4
+        ],
+        "Ionic radii": {
+            "4": 1.08
+        },
+        "Liquid range": "2978 K",
+        "Melting point": "2115 K",
+        "Mendeleev no": 47,
+        "Mineral hardness": "3.0",
+        "Molar volume": "19.80 cm<sup>3</sup>",
+        "Name": "Thorium",
+        "Oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.27",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "31 GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.08,
+                        "ionic_radius": 0.94
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.19,
+                        "ionic_radius": 1.05
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.23,
+                        "ionic_radius": 1.09
+                    }
+                },
+                "X": {
+                    "": {
+                        "crystal_radius": 1.27,
+                        "ionic_radius": 1.13
+                    }
+                },
+                "XI": {
+                    "": {
+                        "crystal_radius": 1.32,
+                        "ionic_radius": 1.18
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.35,
+                        "ionic_radius": 1.21
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.38 K",
+        "Thermal conductivity": "54 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.45,
+        "Velocity of sound": "2490 m s<sup>-1</sup>",
+        "Vickers hardness": "350 MN m<sup>-2</sup>",
+        "X": 1.3,
+        "Youngs modulus": "79 GPa",
+        "Metallic radius": 1.798,
+        "iupac_ordering": 31,
+        "IUPAC ordering": 31,
+        "Ground level": "3F2",
+        "Ionization energies": [
+            6.3067,
+            12.1,
+            18.32,
+            28.648,
+            58,
+            69.1,
+            82,
+            95,
+            118,
+            133,
+            165,
+            181,
+            262,
+            285,
+            310,
+            336,
+            362,
+            389,
+            424,
+            451,
+            480,
+            508,
+            650,
+            680,
+            720,
+            750,
+            830,
+            870,
+            970,
+            1010,
+            1090,
+            1160,
+            1240,
+            1310,
+            1380,
+            1460,
+            1530,
+            1600,
+            1680,
+            1760,
+            1830,
+            1910,
+            1980,
+            2060,
+            2390,
+            2455,
+            2524,
+            2598,
+            2669,
+            2737,
+            2864,
+            2935,
+            3013,
+            3086,
+            3375,
+            3445,
+            3522,
+            3593,
+            3943,
+            4025,
+            4230,
+            4313,
+            6972,
+            7130,
+            7299,
+            7480,
+            7650,
+            7810,
+            8180,
+            8350,
+            8550,
+            8720,
+            9220,
+            9370,
+            9540,
+            9690,
+            10790,
+            10970,
+            11340,
+            11510,
+            24060,
+            24480,
+            24940,
+            25360,
+            29410,
+            29970,
+            30680,
+            31122.8,
+            123086.4,
+            125253.4
+        ],
+        "Electron affinity": 1.17
+    },
+    "Ti": {
+        "Atomic mass": 47.867,
+        "Atomic no": 22,
+        "Atomic orbitals": {
+            "1s": -177.276643,
+            "2p": -16.285339,
+            "2s": -19.457901,
+            "3d": -0.17001,
+            "3p": -1.422947,
+            "3s": -2.258007,
+            "4s": -0.167106
+        },
+        "Atomic radius": 1.4,
+        "Atomic radius calculated": 1.76,
+        "Boiling point": "3560 K",
+        "Brinell hardness": "716 MN m<sup>-2</sup>",
+        "Bulk modulus": "110 GPa",
+        "Coefficient of linear thermal expansion": "8.6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "4507 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 40 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>2</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "2": 1,
+            "3": 0.81,
+            "4": 0.745
+        },
+        "Liquid range": "1619 K",
+        "Melting point": "1941 K",
+        "Mendeleev no": 51,
+        "Mineral hardness": "6.0",
+        "Molar volume": "10.64 cm<sup>3</sup>",
+        "Name": "Titanium",
+        "Oxidation states": [
+            -1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.32",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "44 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1,
+                        "ionic_radius": 0.86
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.81,
+                        "ionic_radius": 0.67
+                    }
+                }
+            },
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.56,
+                        "ionic_radius": 0.42
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.65,
+                        "ionic_radius": 0.51
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.745,
+                        "ionic_radius": 0.605
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.88,
+                        "ionic_radius": 0.74
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.40 K",
+        "Thermal conductivity": "22 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.11,
+        "Velocity of sound": "4140 m s<sup>-1</sup>",
+        "Vickers hardness": "970 MN m<sup>-2</sup>",
+        "X": 1.54,
+        "Youngs modulus": "116 GPa",
+        "NMR Quadrupole Moment": {
+            "Ti-47": 302.1,
+            "Ti-49": 247.11
+        },
+        "Metallic radius": 1.462,
+        "iupac_ordering": 52,
+        "IUPAC ordering": 52,
+        "Ground level": "3F2",
+        "Ionization energies": [
+            6.82812,
+            13.5755,
+            27.49171,
+            43.26717,
+            99.299,
+            119.533,
+            140.68,
+            170.5,
+            192.1,
+            215.92,
+            265.07,
+            291.5,
+            787.67,
+            864,
+            944.5,
+            1042.5,
+            1130.2,
+            1220.3,
+            1346.3,
+            1425.257,
+            6249.0226,
+            6625.8073
+        ],
+        "Electron affinity": 0.075545
+    },
+    "Tl": {
+        "Atomic mass": 204.3833,
+        "Atomic no": 81,
+        "Atomic orbitals": {
+            "1s": -2827.569408,
+            "2p": -457.255971,
+            "2s": -474.953368,
+            "3d": -88.328299,
+            "3p": -104.099296,
+            "3s": -112.52218,
+            "4d": -14.008848,
+            "4f": -4.835747,
+            "4p": -20.797078,
+            "4s": -24.471512,
+            "5d": -0.674544,
+            "5p": -2.59873,
+            "5s": -3.811512,
+            "6p": -0.101507,
+            "6s": -0.28502
+        },
+        "Atomic radius": 1.9,
+        "Atomic radius calculated": 1.56,
+        "Boiling point": "1746 K",
+        "Brinell hardness": "26.4 MN m<sup>-2</sup>",
+        "Bulk modulus": "43 GPa",
+        "Coefficient of linear thermal expansion": "29.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            1,
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "11850 kg m<sup>-3</sup>",
+        "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>1</sup>",
+        "ICSD oxidation states": [
+            1,
+            3
+        ],
+        "Ionic radii": {
+            "1": 1.64,
+            "3": 1.025
+        },
+        "Liquid range": "1169 K",
+        "Melting point": "577 K",
+        "Mendeleev no": 78,
+        "Mineral hardness": "1.2",
+        "Molar volume": "17.22 cm<sup>3</sup>",
+        "Name": "Thallium",
+        "Oxidation states": [
+            1,
+            3
+        ],
+        "Poissons ratio": "0.45",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "2.8 GPa",
+        "Shannon radii": {
+            "1": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.64,
+                        "ionic_radius": 1.5
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.73,
+                        "ionic_radius": 1.59
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.84,
+                        "ionic_radius": 1.7
+                    }
+                }
+            },
+            "3": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.89,
+                        "ionic_radius": 0.75
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.025,
+                        "ionic_radius": 0.885
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.12,
+                        "ionic_radius": 0.98
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "2.38 K",
+        "Thermal conductivity": "46 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 1.96,
+        "Velocity of sound": "818 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.62,
+        "Youngs modulus": "8 GPa",
+        "Metallic radius": 1.7,
+        "iupac_ordering": 77,
+        "IUPAC ordering": 77,
+        "Ground level": "2P°1/2",
+        "Ionization energies": [
+            6.1082873,
+            20.4283,
+            29.852,
+            51.14,
+            62.6,
+            80,
+            97.9,
+            116,
+            135,
+            158,
+            177,
+            198,
+            218.3,
+            306.9,
+            340,
+            366,
+            392,
+            439,
+            467,
+            520,
+            570,
+            600,
+            640,
+            700,
+            760,
+            820,
+            880,
+            930,
+            990,
+            1060,
+            1110,
+            1170,
+            1230,
+            1290,
+            1350,
+            1625,
+            1681,
+            1740,
+            1802,
+            1862,
+            1920,
+            2014,
+            2075,
+            2140,
+            2202,
+            2447,
+            2508,
+            2574,
+            2635,
+            2854,
+            2925,
+            3094,
+            3164.7,
+            5234,
+            5371,
+            5518,
+            5674,
+            5824,
+            5969,
+            6241,
+            6392,
+            6560,
+            6714,
+            7146,
+            7281,
+            7430,
+            7570,
+            8260,
+            8420,
+            8730,
+            8880,
+            19070,
+            19440,
+            19840,
+            20210,
+            22780,
+            23250,
+            23850,
+            24234.1,
+            96783.21,
+            98591.6
+        ],
+        "Electron affinity": 0.32005319
+    },
+    "Tm": {
+        "Atomic mass": 168.93421,
+        "Atomic no": 69,
+        "Atomic orbitals": {
+            "1s": -2022.471608,
+            "2p": -312.510608,
+            "2s": -327.05712,
+            "3d": -53.835494,
+            "3p": -66.239338,
+            "3s": -72.873753,
+            "4d": -6.350307,
+            "4f": -0.28312,
+            "4p": -11.187151,
+            "4s": -13.865665,
+            "5p": -0.950748,
+            "5s": -1.64999,
+            "6s": -0.135953
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.22,
+        "Boiling point": "2223 K",
+        "Brinell hardness": "471 MN m<sup>-2</sup>",
+        "Bulk modulus": "45 GPa",
+        "Coefficient of linear thermal expansion": "13.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "9321 kg m<sup>-3</sup>",
+        "Electrical resistivity": "67.6 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>13</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.17,
+            "3": 1.02
+        },
+        "Liquid range": "405 K",
+        "Melting point": "1818 K",
+        "Mendeleev no": 21,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.1 cm<sup>3</sup>",
+        "Name": "Thulium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.21",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "31 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.17,
+                        "ionic_radius": 1.03
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.23,
+                        "ionic_radius": 1.09
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.02,
+                        "ionic_radius": 0.88
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.134,
+                        "ionic_radius": 0.994
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.192,
+                        "ionic_radius": 1.052
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.27,
+        "Velocity of sound": "no data m s<sup>-1</sup>",
+        "Vickers hardness": "520 MN m<sup>-2</sup>",
+        "X": 1.25,
+        "Youngs modulus": "74 GPa",
+        "Metallic radius": 1.747,
+        "iupac_ordering": 35,
+        "IUPAC ordering": 35,
+        "Ground level": "2F°7/2",
+        "Ionization energies": [
+            6.18431,
+            12.065,
+            23.66,
+            42.41,
+            65.4,
+            98,
+            116,
+            133,
+            160,
+            180,
+            205,
+            239,
+            274,
+            295,
+            317,
+            352,
+            387,
+            424,
+            460,
+            496,
+            530,
+            570,
+            603,
+            825,
+            866,
+            911,
+            958,
+            1004,
+            1050,
+            1110,
+            1157,
+            1207,
+            1255,
+            1442,
+            1490,
+            1542,
+            1591,
+            1706,
+            1761,
+            1889,
+            1945.2,
+            3298,
+            3409,
+            3528,
+            3653,
+            3775,
+            3895,
+            4075,
+            4199,
+            4335,
+            4461,
+            4812,
+            4922,
+            5044,
+            5157,
+            5527,
+            5656,
+            5901,
+            6023,
+            13347,
+            13651,
+            13988,
+            14300,
+            15663,
+            16036,
+            16510,
+            16814.34,
+            67965.26,
+            69387.3
+        ],
+        "Electron affinity": 1.02922
+    },
+    "U": {
+        "Atomic mass": 238.02891,
+        "Atomic no": 92,
+        "Atomic orbitals": {
+            "1s": -3689.355141,
+            "2p": -619.10855,
+            "2s": -639.778728,
+            "3d": -131.977358,
+            "3p": -150.97898,
+            "3s": -161.118073,
+            "4d": -27.123212,
+            "4f": -15.02746,
+            "4p": -35.853321,
+            "4s": -40.528084,
+            "5d": -3.866175,
+            "5f": -0.366543,
+            "5p": -7.018092,
+            "5s": -8.824089,
+            "6d": -0.14319,
+            "6p": -0.822538,
+            "6s": -1.325976,
+            "7s": -0.130948
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": "no data",
+        "Boiling point": "4200 K",
+        "Brinell hardness": "2400 MN m<sup>-2</sup>",
+        "Bulk modulus": "100 GPa",
+        "Coefficient of linear thermal expansion": "13.9 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            6
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "19050 kg m<sup>-3</sup>",
+        "Electrical resistivity": "28 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Rn].5f<sup>3</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3,
+            4,
+            5,
+            6
+        ],
+        "Ionic radii": {
+            "3": 1.165,
+            "4": 1.03,
+            "5": 0.9,
+            "6": 0.87
+        },
+        "Liquid range": "2794.7 K",
+        "Melting point": "1405.3 K",
+        "Mendeleev no": 45,
+        "Mineral hardness": "6.0",
+        "Molar volume": "12.49 cm<sup>3</sup>",
+        "Name": "Uranium",
+        "Oxidation states": [
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.23",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "111 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.165,
+                        "ionic_radius": 1.025
+                    }
+                }
+            },
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.03,
+                        "ionic_radius": 0.89
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.09,
+                        "ionic_radius": 0.95
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.14,
+                        "ionic_radius": 1
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.19,
+                        "ionic_radius": 1.05
+                    }
+                },
+                "XII": {
+                    "": {
+                        "crystal_radius": 1.31,
+                        "ionic_radius": 1.17
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.9,
+                        "ionic_radius": 0.76
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.98,
+                        "ionic_radius": 0.84
+                    }
+                }
+            },
+            "6": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.59,
+                        "ionic_radius": 0.45
+                    }
+                },
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.66,
+                        "ionic_radius": 0.52
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.87,
+                        "ionic_radius": 0.73
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.95,
+                        "ionic_radius": 0.81
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1,
+                        "ionic_radius": 0.86
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.2 K",
+        "Thermal conductivity": "27 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.41,
+        "Velocity of sound": "3155 m s<sup>-1</sup>",
+        "Vickers hardness": "1960 MN m<sup>-2</sup>",
+        "X": 1.38,
+        "Youngs modulus": "208 GPa",
+        "Metallic radius": 1.542,
+        "iupac_ordering": 29,
+        "IUPAC ordering": 29,
+        "Ground level": "5L°6",
+        "Ionization energies": [
+            6.19405,
+            11.6,
+            19.8,
+            36.7,
+            46,
+            62,
+            89,
+            101,
+            116,
+            128.9,
+            158,
+            173,
+            210,
+            227,
+            323,
+            348,
+            375,
+            402,
+            431,
+            458,
+            497,
+            525,
+            557,
+            585,
+            730,
+            770,
+            800,
+            840,
+            930,
+            970,
+            1070,
+            1110,
+            1210,
+            1290,
+            1370,
+            1440,
+            1520,
+            1590,
+            1670,
+            1750,
+            1830,
+            1910,
+            1990,
+            2070,
+            2140,
+            2220,
+            2578,
+            2646,
+            2718,
+            2794,
+            2867,
+            2938,
+            3073,
+            3147,
+            3228,
+            3301,
+            3602,
+            3675,
+            3753,
+            3827,
+            4214,
+            4299,
+            4513,
+            4598,
+            7393,
+            7550,
+            7730,
+            7910,
+            8090,
+            8260,
+            8650,
+            8830,
+            9030,
+            9210,
+            9720,
+            9870,
+            10040,
+            10200,
+            11410,
+            11600,
+            11990,
+            12160,
+            25260,
+            25680,
+            26150,
+            26590,
+            31060,
+            31640,
+            32400,
+            32836.5,
+            129570.3,
+            131821
+        ],
+        "Electron affinity": 0.53
+    },
+    "V": {
+        "Atomic mass": 50.9415,
+        "Atomic no": 23,
+        "Atomic orbitals": {
+            "1s": -195.224014,
+            "2p": -18.435189,
+            "2s": -21.815346,
+            "3d": -0.204634,
+            "3p": -1.610516,
+            "3s": -2.526904,
+            "4s": -0.175968
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.71,
+        "Boiling point": "3680 K",
+        "Brinell hardness": "628 MN m<sup>-2</sup>",
+        "Bulk modulus": "160 GPa",
+        "Coefficient of linear thermal expansion": "8.4 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            5
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6110 kg m<sup>-3</sup>",
+        "Electrical resistivity": "20 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>3</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5
+        ],
+        "Ionic radii": {
+            "2": 0.93,
+            "3": 0.78,
+            "4": 0.72,
+            "5": 0.68
+        },
+        "Liquid range": "1497 K",
+        "Melting point": "2183 K",
+        "Mendeleev no": 54,
+        "Mineral hardness": "7.0",
+        "Molar volume": "8.32 cm<sup>3</sup>",
+        "Name": "Vanadium",
+        "Oxidation states": [
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5
+        ],
+        "Poissons ratio": "0.37",
+        "Reflectivity": "61 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "47 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.93,
+                        "ionic_radius": 0.79
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.78,
+                        "ionic_radius": 0.64
+                    }
+                }
+            },
+            "4": {
+                "V": {
+                    "": {
+                        "crystal_radius": 0.67,
+                        "ionic_radius": 0.53
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.72,
+                        "ionic_radius": 0.58
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                }
+            },
+            "5": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.495,
+                        "ionic_radius": 0.355
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.6,
+                        "ionic_radius": 0.46
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.68,
+                        "ionic_radius": 0.54
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "5.40 K",
+        "Thermal conductivity": "31 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.07,
+        "Velocity of sound": "4560 m s<sup>-1</sup>",
+        "Vickers hardness": "628 MN m<sup>-2</sup>",
+        "X": 1.63,
+        "Youngs modulus": "128 GPa",
+        "NMR Quadrupole Moment": {
+            "V-50": 210.4,
+            "V-51": -52.1
+        },
+        "Metallic radius": 1.347,
+        "iupac_ordering": 55,
+        "IUPAC ordering": 55,
+        "Ground level": "4F3/2",
+        "Ionization energies": [
+            6.746187,
+            14.634,
+            29.3111,
+            46.709,
+            65.28165,
+            128.125,
+            150.72,
+            173.55,
+            206,
+            230.5,
+            254.8,
+            308.5,
+            336.274,
+            896,
+            977.2,
+            1062.9,
+            1165.2,
+            1258.9,
+            1354.2,
+            1486.7,
+            1569.656,
+            6851.3109,
+            7246.1226
+        ],
+        "Electron affinity": 0.527662
+    },
+    "W": {
+        "Atomic mass": 183.84,
+        "Atomic no": 74,
+        "Atomic orbitals": {
+            "1s": -2341.042887,
+            "2p": -369.013973,
+            "2s": -384.856157,
+            "3d": -66.724787,
+            "3p": -80.502102,
+            "3s": -87.867792,
+            "4d": -8.879693,
+            "4f": -1.550835,
+            "4p": -14.495102,
+            "4s": -17.570797,
+            "5d": -0.220603,
+            "5p": -1.504457,
+            "5s": -2.396018,
+            "6s": -0.181413
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.93,
+        "Boiling point": "5828 K",
+        "Brinell hardness": "2570 MN m<sup>-2</sup>",
+        "Bulk modulus": "310 GPa",
+        "Coefficient of linear thermal expansion": "4.5 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4,
+            6
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "19250 kg m<sup>-3</sup>",
+        "Electrical resistivity": "5.4 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Ionic radii": {
+            "4": 0.8,
+            "5": 0.76,
+            "6": 0.74
+        },
+        "Liquid range": "2133 K",
+        "Melting point": "3695 K",
+        "Mendeleev no": 55,
+        "Mineral hardness": "7.5",
+        "Molar volume": "9.47 cm<sup>3</sup>",
+        "Name": "Tungsten",
+        "Oxidation states": [
+            -2,
+            -1,
+            1,
+            2,
+            3,
+            4,
+            5,
+            6
+        ],
+        "Poissons ratio": "0.28",
+        "Reflectivity": "62 %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "161 GPa",
+        "Shannon radii": {
+            "4": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.8,
+                        "ionic_radius": 0.66
+                    }
+                }
+            },
+            "5": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.76,
+                        "ionic_radius": 0.62
+                    }
+                }
+            },
+            "6": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.56,
+                        "ionic_radius": 0.42
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.65,
+                        "ionic_radius": 0.51
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.015 K",
+        "Thermal conductivity": "170 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.18,
+        "Velocity of sound": "5174 m s<sup>-1</sup>",
+        "Vickers hardness": "3430 MN m<sup>-2</sup>",
+        "X": 2.36,
+        "Youngs modulus": "411 GPa",
+        "Metallic radius": 1.41,
+        "iupac_ordering": 56,
+        "IUPAC ordering": 56,
+        "Ground level": "5D0",
+        "Ionization energies": [
+            7.86403,
+            16.37,
+            26,
+            38.2,
+            51.6,
+            64.77,
+            122.01,
+            141.2,
+            160.2,
+            179,
+            208.9,
+            231.6,
+            258.3,
+            290.7,
+            325.3,
+            361.9,
+            387.9,
+            420.7,
+            462.1,
+            502.6,
+            543.4,
+            594.5,
+            640.6,
+            685.6,
+            734.1,
+            784.4,
+            833.4,
+            881.4,
+            1132.2,
+            1180,
+            1230.4,
+            1283.4,
+            1335.1,
+            1386.8,
+            1459.9,
+            1512.4,
+            1569.1,
+            1621.7,
+            1829.8,
+            1882.9,
+            1940.6,
+            1994.8,
+            2149.1,
+            2210,
+            2354.5,
+            2414.1,
+            4057,
+            4180,
+            4309,
+            4446,
+            4578,
+            4709,
+            4927,
+            5063,
+            5209,
+            5348,
+            5719,
+            5840,
+            5970,
+            6093,
+            6596,
+            6735,
+            7000,
+            7130,
+            15566,
+            15896,
+            16252,
+            16588,
+            18476,
+            18872,
+            19362,
+            19686.74,
+            79181.94,
+            80755.6
+        ],
+        "Electron affinity": 0.816268
+    },
+    "Xe": {
+        "Atomic mass": 131.293,
+        "Atomic no": 54,
+        "Atomic orbitals": {
+            "1s": -1208.688993,
+            "2p": -172.599583,
+            "2s": -183.327495,
+            "3d": -24.37823,
+            "3p": -32.867042,
+            "3s": -37.415454,
+            "4d": -2.286666,
+            "4p": -5.063802,
+            "4s": -6.67834,
+            "5p": -0.309835,
+            "5s": -0.672086
+        },
+        "Atomic radius": "no data",
+        "Atomic radius calculated": 1.08,
+        "Boiling point": "165.1 K",
+        "Brinell hardness": "no data MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "no data x10<sup>-6</sup>K<sup>-1</sup>",
+        "Critical temperature": "289.7 K",
+        "Density of solid": "no data kg m<sup>-3</sup>",
+        "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+        "Ionic radii": {
+            "8": 0.62
+        },
+        "Liquid range": "3.7 K",
+        "Max oxidation state": 8,
+        "Melting point": "161.4 K",
+        "Mendeleev no": 5,
+        "Min oxidation state": 2,
+        "Mineral hardness": "no data",
+        "Molar volume": "35.92 cm<sup>3</sup>",
+        "Name": "Xenon",
+        "Poissons ratio": "no data",
+        "Reflectivity": "no data %",
+        "Refractive index": "1.000702",
+        "Rigidity modulus": "no data GPa",
+        "Shannon radii": {
+            "8": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.54,
+                        "ionic_radius": 0.4
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.62,
+                        "ionic_radius": 0.48
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "0.00565 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.16,
+        "Velocity of sound": "1090 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 2.6,
+        "Youngs modulus": "no data GPa",
+        "Metallic radius": "no data",
+        "iupac_ordering": 1,
+        "IUPAC ordering": 1,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            12.1298437,
+            20.975,
+            31.05,
+            42.2,
+            54.1,
+            66.703,
+            91.6,
+            105.9778,
+            179.84,
+            202,
+            229.02,
+            255,
+            281,
+            314,
+            343,
+            374,
+            404,
+            434,
+            549,
+            582,
+            616,
+            650,
+            700,
+            736,
+            818,
+            857,
+            1493,
+            1571,
+            1653,
+            1742,
+            1826,
+            1919,
+            2023,
+            2113,
+            2209,
+            2300,
+            2556,
+            2637,
+            2726,
+            2811,
+            2975,
+            3068,
+            3243,
+            3333.8,
+            7660,
+            7889,
+            8144,
+            8382,
+            8971,
+            9243,
+            9581,
+            9810.37,
+            40271.724,
+            41299.71
+        ],
+        "Electron affinity": -0.82
+    },
+    "Y": {
+        "Atomic mass": 88.90585,
+        "Atomic no": 39,
+        "Atomic orbitals": {
+            "1s": -605.631981,
+            "2p": -74.803201,
+            "2s": -81.789102,
+            "3d": -5.671499,
+            "3p": -10.399926,
+            "3s": -12.992217,
+            "4d": -0.108691,
+            "4p": -1.02449,
+            "4s": -1.697124,
+            "5s": -0.150727
+        },
+        "Atomic radius": 1.8,
+        "Atomic radius calculated": 2.12,
+        "Boiling point": "3609 K",
+        "Brinell hardness": "589 MN m<sup>-2</sup>",
+        "Bulk modulus": "41 GPa",
+        "Coefficient of linear thermal expansion": "10.6 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "4472 kg m<sup>-3</sup>",
+        "Electrical resistivity": "about 60 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>1</sup>.5s<sup>2</sup>",
+        "ICSD oxidation states": [
+            3
+        ],
+        "Ionic radii": {
+            "3": 1.04
+        },
+        "Liquid range": "1810 K",
+        "Melting point": "1799 K",
+        "Mendeleev no": 25,
+        "Mineral hardness": "no data",
+        "Molar volume": "19.88 cm<sup>3</sup>",
+        "Name": "Yttrium",
+        "Oxidation states": [
+            1,
+            2,
+            3
+        ],
+        "Poissons ratio": "0.24",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "26 GPa",
+        "Shannon radii": {
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.04,
+                        "ionic_radius": 0.9
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.1,
+                        "ionic_radius": 0.96
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.159,
+                        "ionic_radius": 1.019
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.215,
+                        "ionic_radius": 1.075
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "1.3  (under pressure)K",
+        "Thermal conductivity": "17 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.32,
+        "Velocity of sound": "3300 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.22,
+        "Youngs modulus": "64 GPa",
+        "Metallic radius": 1.8,
+        "iupac_ordering": 48,
+        "IUPAC ordering": 48,
+        "Ground level": "2D3/2",
+        "Ionization energies": [
+            6.21726,
+            12.2236,
+            20.52441,
+            60.6072,
+            75.35,
+            91.39,
+            110.02,
+            128.12,
+            145.64,
+            185.7,
+            205.814,
+            374.04,
+            414,
+            463,
+            512,
+            559,
+            624,
+            677,
+            733,
+            790,
+            847,
+            1010,
+            1061.9,
+            1120.2,
+            1190,
+            1253,
+            1300,
+            1427.6,
+            1483.12,
+            3562.9,
+            3720,
+            3892,
+            4060,
+            4299,
+            4484,
+            4724,
+            4875.731,
+            20415.717,
+            21115.55
+        ],
+        "Electron affinity": 0.30712
+    },
+    "Yb": {
+        "Atomic mass": 173.04,
+        "Atomic no": 70,
+        "Atomic orbitals": {
+            "1s": -2084.069389,
+            "2p": -323.178219,
+            "2s": -337.978976,
+            "3d": -56.026315,
+            "3p": -68.698655,
+            "3s": -75.47663,
+            "4d": -6.574963,
+            "4f": -0.286408,
+            "4p": -11.558246,
+            "4s": -14.312076,
+            "5p": -0.966137,
+            "5s": -1.683886,
+            "6s": -0.136989
+        },
+        "Atomic radius": 1.75,
+        "Atomic radius calculated": 2.22,
+        "Boiling point": "1469 K",
+        "Brinell hardness": "343 MN m<sup>-2</sup>",
+        "Bulk modulus": "31 GPa",
+        "Coefficient of linear thermal expansion": "26.3 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            3
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6570 kg m<sup>-3</sup>",
+        "Electrical resistivity": "25.0 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Xe].4f<sup>14</sup>.6s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3
+        ],
+        "Ionic radii": {
+            "2": 1.16,
+            "3": 1.008
+        },
+        "Liquid range": "372 K",
+        "Melting point": "1097 K",
+        "Mendeleev no": 17,
+        "Mineral hardness": "no data",
+        "Molar volume": "24.84 cm<sup>3</sup>",
+        "Name": "Ytterbium",
+        "Oxidation states": [
+            2,
+            3
+        ],
+        "Poissons ratio": "0.21",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "9.9 GPa",
+        "Shannon radii": {
+            "2": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.16,
+                        "ionic_radius": 1.02
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.22,
+                        "ionic_radius": 1.08
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.28,
+                        "ionic_radius": 1.14
+                    }
+                }
+            },
+            "3": {
+                "VI": {
+                    "": {
+                        "crystal_radius": 1.008,
+                        "ionic_radius": 0.868
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 1.065,
+                        "ionic_radius": 0.925
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.125,
+                        "ionic_radius": 0.985
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.182,
+                        "ionic_radius": 1.042
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "no data K",
+        "Thermal conductivity": "39 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.26,
+        "Velocity of sound": "1590 m s<sup>-1</sup>",
+        "Vickers hardness": "206 MN m<sup>-2</sup>",
+        "X": 1.1,
+        "Youngs modulus": "24 GPa",
+        "Metallic radius": 1.94,
+        "iupac_ordering": 34,
+        "IUPAC ordering": 34,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            6.25416,
+            12.179185,
+            25.053,
+            43.61,
+            65.6,
+            99,
+            117,
+            135,
+            163,
+            182,
+            209,
+            244,
+            279,
+            301,
+            324,
+            360,
+            396,
+            431,
+            469,
+            505,
+            540,
+            580,
+            610,
+            651,
+            882,
+            924,
+            971,
+            1019,
+            1065,
+            1114,
+            1175,
+            1224,
+            1275,
+            1324,
+            1516,
+            1564,
+            1618,
+            1668,
+            1789,
+            1845,
+            1978,
+            2036.4,
+            3443,
+            3555,
+            3677,
+            3805,
+            3929,
+            4051,
+            4238,
+            4364,
+            4502,
+            4630,
+            4988,
+            5101,
+            5224,
+            5339,
+            5731,
+            5860,
+            6111,
+            6236,
+            13784,
+            14093,
+            14435,
+            14752,
+            16191,
+            16570,
+            17050,
+            17365.44,
+            70123.04,
+            71574.8
+        ],
+        "Electron affinity": -0.02
+    },
+    "Zn": {
+        "Atomic mass": 65.409,
+        "Atomic no": 30,
+        "Atomic orbitals": {
+            "1s": -344.969756,
+            "2p": -36.648765,
+            "2s": -41.531323,
+            "3d": -0.398944,
+            "3p": -3.022363,
+            "3s": -4.573041,
+            "4s": -0.222725
+        },
+        "Atomic radius": 1.35,
+        "Atomic radius calculated": 1.42,
+        "Boiling point": "1180 K",
+        "Brinell hardness": "412 MN m<sup>-2</sup>",
+        "Bulk modulus": "70 GPa",
+        "Coefficient of linear thermal expansion": "30.2 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            2
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "7140 kg m<sup>-3</sup>",
+        "Electrical resistivity": "6.0 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2
+        ],
+        "Ionic radii": {
+            "2": 0.88
+        },
+        "Liquid range": "487.32 K",
+        "Melting point": "692.68 K",
+        "Mendeleev no": 76,
+        "Mineral hardness": "2.5",
+        "Molar volume": "9.16 cm<sup>3</sup>",
+        "Name": "Zinc",
+        "Oxidation states": [
+            1,
+            2
+        ],
+        "Poissons ratio": "0.25",
+        "Reflectivity": "80 %",
+        "Refractive index": "1.002050",
+        "Rigidity modulus": "43 GPa",
+        "Shannon radii": {
+            "2": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.74,
+                        "ionic_radius": 0.6
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.82,
+                        "ionic_radius": 0.68
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.88,
+                        "ionic_radius": 0.74
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 1.04,
+                        "ionic_radius": 0.9
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.85 K",
+        "Thermal conductivity": "120 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.01,
+        "Velocity of sound": "3700 m s<sup>-1</sup>",
+        "Vickers hardness": "no data MN m<sup>-2</sup>",
+        "X": 1.65,
+        "Youngs modulus": "108 GPa",
+        "NMR Quadrupole Moment": {
+            "Zn-67": 150.15
+        },
+        "Metallic radius": 1.34,
+        "iupac_ordering": 76,
+        "IUPAC ordering": 76,
+        "Ground level": "1S0",
+        "Ionization energies": [
+            9.394197,
+            17.96439,
+            39.7233,
+            59.573,
+            82.6,
+            108,
+            133.9,
+            173.9,
+            203,
+            238,
+            274.4,
+            310.8,
+            417.6,
+            453.4,
+            490.6,
+            540,
+            577.8,
+            613.3,
+            697.5,
+            737.366,
+            1846.8,
+            1961,
+            2085,
+            2214,
+            2358,
+            2491.5,
+            2669.9,
+            2781.996,
+            11864.9399,
+            12388.929
+        ],
+        "Electron affinity": -0.62
+    },
+    "Zr": {
+        "Atomic mass": 91.224,
+        "Atomic no": 40,
+        "Atomic orbitals": {
+            "1s": -639.292236,
+            "2p": -80.010043,
+            "2s": -87.237062,
+            "3d": -6.544643,
+            "3p": -11.514415,
+            "3s": -14.230432,
+            "4d": -0.150673,
+            "4p": -1.186597,
+            "4s": -1.918971,
+            "5s": -0.162391
+        },
+        "Atomic radius": 1.55,
+        "Atomic radius calculated": 2.06,
+        "Boiling point": "4682 K",
+        "Brinell hardness": "650 MN m<sup>-2</sup>",
+        "Bulk modulus": "no data GPa",
+        "Coefficient of linear thermal expansion": "5.7 x10<sup>-6</sup>K<sup>-1</sup>",
+        "Common oxidation states": [
+            4
+        ],
+        "Critical temperature": "no data K",
+        "Density of solid": "6511 kg m<sup>-3</sup>",
+        "Electrical resistivity": "43.3 10<sup>-8</sup> &Omega; m",
+        "Electronic structure": "[Kr].4d<sup>2</sup>.5s<sup>2</sup>",
+        "ICSD oxidation states": [
+            2,
+            3,
+            4
+        ],
+        "Ionic radii": {
+            "4": 0.86
+        },
+        "Liquid range": "2554 K",
+        "Melting point": "2128 K",
+        "Mendeleev no": 49,
+        "Mineral hardness": "5.0",
+        "Molar volume": "14.02 cm<sup>3</sup>",
+        "Name": "Zirconium",
+        "Oxidation states": [
+            1,
+            2,
+            3,
+            4
+        ],
+        "Poissons ratio": "0.34",
+        "Reflectivity": "no data %",
+        "Refractive index": "no data",
+        "Rigidity modulus": "33 GPa",
+        "Shannon radii": {
+            "4": {
+                "IV": {
+                    "": {
+                        "crystal_radius": 0.73,
+                        "ionic_radius": 0.59
+                    }
+                },
+                "V": {
+                    "": {
+                        "crystal_radius": 0.8,
+                        "ionic_radius": 0.66
+                    }
+                },
+                "VI": {
+                    "": {
+                        "crystal_radius": 0.86,
+                        "ionic_radius": 0.72
+                    }
+                },
+                "VII": {
+                    "": {
+                        "crystal_radius": 0.92,
+                        "ionic_radius": 0.78
+                    }
+                },
+                "VIII": {
+                    "": {
+                        "crystal_radius": 0.98,
+                        "ionic_radius": 0.84
+                    }
+                },
+                "IX": {
+                    "": {
+                        "crystal_radius": 1.03,
+                        "ionic_radius": 0.89
+                    }
+                }
+            }
+        },
+        "Superconduction temperature": "0.61 K",
+        "Thermal conductivity": "23 W m<sup>-1</sup> K<sup>-1</sup>",
+        "Van der waals radius": 2.23,
+        "Velocity of sound": "3800 m s<sup>-1</sup>",
+        "Vickers hardness": "903 MN m<sup>-2</sup>",
+        "X": 1.33,
+        "Youngs modulus": "68 GPa",
+        "Metallic radius": 1.602,
+        "iupac_ordering": 51,
+        "IUPAC ordering": 51,
+        "Ground level": "3F2",
+        "Ionization energies": [
+            6.634126,
+            13.13,
+            23.17,
+            34.41836,
+            80.348,
+            96.38,
+            112,
+            133.7,
+            153,
+            172.02,
+            214.9,
+            236.252,
+            426,
+            470,
+            520,
+            573,
+            622,
+            690,
+            745,
+            803,
+            863,
+            922,
+            1092,
+            1144.7,
+            1205.4,
+            1277,
+            1344,
+            1392,
+            1525.1,
+            1582.37,
+            3788,
+            3950,
+            4127,
+            4300,
+            4553,
+            4744,
+            4991,
+            5146.935,
+            21516.469,
+            22236.678
+        ],
+        "Electron affinity": 0.433289
+    },
+    "Rf": {
+        "Atomic mass": 267,
+        "Atomic no": 104,
+        "Name": "Rutherfordium",
+        "Ground level": "3F2",
+        "Ionization energies": [
+            6.02,
+            14.35,
+            23.84,
+            31.87,
+            64,
+            77,
+            102,
+            119,
+            146.1,
+            169,
+            193,
+            225,
+            244,
+            275,
+            null,
+            791,
+            825,
+            860,
+            899,
+            936,
+            972,
+            1036,
+            1073,
+            1114,
+            1151,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            3857,
+            3938,
+            4025,
+            4116,
+            4203,
+            4287,
+            4489,
+            4580,
+            4670,
+            4760,
+            5130,
+            5210,
+            5300,
+            5390,
+            6100,
+            6200,
+            6470,
+            6570,
+            10170,
+            10360,
+            10560,
+            10780,
+            10980,
+            11180,
+            11750,
+            11960,
+            12200,
+            12410,
+            13010,
+            13190,
+            13400,
+            13600,
+            15800,
+            16000,
+            16400,
+            16700,
+            33100,
+            33600,
+            34100,
+            34600,
+            42700,
+            43400,
+            44300,
+            null,
+            null,
+            177148
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Db": {
+        "Atomic mass": 268,
+        "Atomic no": 105,
+        "Name": "Dubnium",
+        "Ground level": "4F3/2",
+        "Ionization energies": [
+            6.8,
+            14,
+            23.1,
+            33,
+            43,
+            86,
+            98.9,
+            126,
+            145.1,
+            172,
+            196,
+            220.9,
+            254,
+            274,
+            307,
+            null,
+            838,
+            872,
+            908,
+            948,
+            985,
+            1022,
+            1089,
+            1126,
+            1168,
+            1207,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            3975,
+            4057,
+            4145,
+            4237,
+            4326,
+            4411,
+            4620,
+            4710,
+            4810,
+            4900,
+            5260,
+            5350,
+            5450,
+            5530,
+            6280,
+            6380,
+            6650,
+            6760,
+            10420,
+            10610,
+            10820,
+            11040,
+            11240,
+            11440,
+            12040,
+            12250,
+            12480,
+            12700,
+            13300,
+            13500,
+            13700,
+            13900,
+            16200,
+            16400,
+            16900,
+            17100,
+            33800,
+            34300,
+            34800,
+            35300,
+            43800,
+            44500,
+            45400,
+            null,
+            null,
+            181444
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Sg": {
+        "Atomic mass": 269,
+        "Atomic no": 106,
+        "Name": "Seaborgium",
+        "Ground level": "0",
+        "Ionization energies": [
+            7.8,
+            17.1,
+            25.8,
+            35.5,
+            47.2,
+            59.3,
+            109,
+            122,
+            152,
+            170,
+            200,
+            224,
+            251,
+            285,
+            306,
+            339,
+            null,
+            885,
+            921,
+            958,
+            998,
+            1036,
+            1073,
+            1143,
+            1181,
+            1223,
+            1263,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            4095,
+            4178,
+            4267,
+            4360,
+            4450,
+            4540,
+            4750,
+            4840,
+            4940,
+            5030,
+            5410,
+            5490,
+            5590,
+            5680,
+            6460,
+            6570,
+            6840,
+            6950,
+            10680,
+            10870,
+            11080,
+            11300,
+            11510,
+            11710,
+            12320,
+            12540,
+            12780,
+            12990,
+            13600,
+            13800,
+            14000,
+            14200,
+            16600,
+            16800,
+            17300,
+            17500,
+            34500,
+            35000,
+            35600,
+            36100,
+            44900,
+            45700,
+            46600,
+            null,
+            null,
+            185839
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Bh": {
+        "Atomic mass": 270,
+        "Atomic no": 107,
+        "Name": "Bohrium",
+        "Ground level": "5/2",
+        "Ionization energies": [
+            7.7,
+            17.5,
+            26.7,
+            37.3,
+            49,
+            62.1,
+            74.9,
+            134,
+            148,
+            178,
+            198,
+            228,
+            255,
+            281,
+            318,
+            337,
+            374,
+            null,
+            934,
+            969,
+            1008,
+            1049,
+            1088,
+            1126,
+            1197,
+            1237,
+            1280,
+            1320,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            4216,
+            4301,
+            4390,
+            4486,
+            4580,
+            4660,
+            4890,
+            4980,
+            5080,
+            5170,
+            5550,
+            5640,
+            5740,
+            5830,
+            6650,
+            6760,
+            7040,
+            7140,
+            10930,
+            11130,
+            11340,
+            11560,
+            11780,
+            11980,
+            12610,
+            12830,
+            13070,
+            13300,
+            13900,
+            14100,
+            14300,
+            14500,
+            17000,
+            17300,
+            17700,
+            18000,
+            35200,
+            35700,
+            36300,
+            36800,
+            46100,
+            46900,
+            47800,
+            null,
+            null,
+            190331
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Hs": {
+        "Atomic mass": 270,
+        "Atomic no": 108,
+        "Name": "Hassium",
+        "Ground level": "4",
+        "Ionization energies": [
+            7.6,
+            18.2,
+            29.3,
+            37.7,
+            51.2,
+            64,
+            78.1,
+            91.7,
+            159.9,
+            173.9,
+            206.1,
+            227,
+            258,
+            285,
+            314,
+            351,
+            371,
+            409,
+            null,
+            984,
+            1020,
+            1060,
+            1101,
+            1140,
+            1180,
+            1253,
+            1294,
+            1338,
+            1379,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            4339,
+            4425,
+            4516,
+            4610,
+            4700,
+            4790,
+            5020,
+            5110,
+            5220,
+            5310,
+            5700,
+            5780,
+            5880,
+            5980,
+            6840,
+            6950,
+            7230,
+            7340,
+            11200,
+            11390,
+            11610,
+            11830,
+            12040,
+            12250,
+            12910,
+            13130,
+            13400,
+            13600,
+            14200,
+            14400,
+            14600,
+            14800,
+            17500,
+            17700,
+            18200,
+            18400,
+            35900,
+            36400,
+            37000,
+            37500,
+            47300,
+            48100,
+            49000,
+            null,
+            null,
+            194917
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Mt": {
+        "Atomic mass": 278,
+        "Atomic no": 109,
+        "Name": "Meitnerium",
+        "Ground level": null,
+        "Ionization energies": [
+            50,
+            null,
+            null,
+            94,
+            109,
+            187,
+            202,
+            235.9,
+            257,
+            289,
+            318,
+            346,
+            386,
+            406,
+            445,
+            null,
+            1035,
+            1072,
+            1112,
+            1154,
+            1195,
+            1234,
+            1311,
+            1352,
+            1397,
+            1439,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            4464,
+            4551,
+            4640,
+            4740,
+            4830,
+            4920,
+            5160,
+            5250,
+            5360,
+            5450,
+            5840,
+            5930,
+            6030,
+            6130,
+            7030,
+            7150,
+            7430,
+            7550,
+            11460,
+            11660,
+            11870,
+            12100,
+            12320,
+            12530,
+            13200,
+            13400,
+            13700,
+            13900,
+            14500,
+            14700,
+            14900,
+            15100,
+            17900,
+            18200,
+            18700,
+            18900,
+            36700,
+            37200,
+            37800,
+            38300,
+            48500,
+            49400,
+            50300,
+            null,
+            null,
+            199606
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Ds": {
+        "Atomic mass": 281,
+        "Atomic no": 110,
+        "Name": "Darmstadtium",
+        "Ground level": null,
+        "Ionization energies": [
+            65,
+            null,
+            null,
+            112.9,
+            128,
+            216,
+            231,
+            266,
+            288,
+            322,
+            352,
+            380,
+            422,
+            442,
+            483,
+            null,
+            1087,
+            1125,
+            1165,
+            1208,
+            1250,
+            1290,
+            1369,
+            1412,
+            1457,
+            1500,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            null,
+            4590,
+            4680,
+            4770,
+            4870,
+            4960,
+            5060,
+            5300,
+            5400,
+            5500,
+            5600,
+            5990,
+            6080,
+            6190,
+            6280,
+            7230,
+            7350,
+            7640,
+            7750,
+            11730,
+            11930,
+            12140,
+            12380,
+            12600,
+            12810,
+            13500,
+            13700,
+            14000,
+            14200,
+            14800,
+            15000,
+            15300,
+            15500,
+            18400,
+            18600,
+            19100,
+            19400,
+            37400,
+            37900,
+            38500,
+            39100,
+            49800,
+            50700,
+            51600,
+            null,
+            null,
+            204400
+        ],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Rg": {
+        "Atomic mass": 282,
+        "Atomic no": 111,
+        "Name": "Roentgenium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 1.565,
+        "Van der waals radius": "no data"
+    },
+    "Cn": {
+        "Atomic mass": 285,
+        "Atomic no": 112,
+        "Name": "Copernicium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Nh": {
+        "Atomic mass": 286,
+        "Atomic no": 113,
+        "Name": "Nihonium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 0.69,
+        "Van der waals radius": "no data"
+    },
+    "Fl": {
+        "Atomic mass": 289,
+        "Atomic no": 114,
+        "Name": "Flerovium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": null,
+        "Van der waals radius": "no data"
+    },
+    "Mc": {
+        "Atomic mass": 290,
+        "Atomic no": 115,
+        "Name": "Moscovium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 0.366,
+        "Van der waals radius": "no data"
+    },
+    "Lv": {
+        "Atomic mass": 293,
+        "Atomic no": 116,
+        "Name": "Livermorium",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 0.776,
+        "Van der waals radius": "no data"
+    },
+    "Ts": {
+        "Atomic mass": 294,
+        "Atomic no": 117,
+        "Name": "Tennessine",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 1.719,
+        "Van der waals radius": "no data"
+    },
+    "Og": {
+        "Atomic mass": 294,
+        "Atomic no": 118,
+        "Name": "Oganesson",
+        "Ground level": null,
+        "Ionization energies": [],
+        "Electron affinity": 0.0561,
+        "Van der waals radius": "no data"
+    },
+    "D": {
+        "Atomic no": 1,
+        "Atomic mass": 2.013553212712,
+        "Atomic mass no": 2,
+        "Common oxidation states": [
+            -1,
+            1
+        ],
+        "Is named isotope": true,
+        "Name": "Deuterium",
+        "Oxidation states": [
+            -1,
+            1
+        ],
+        "Shannon radii": {
+            "1": {
+                "II": {
+                    "": {
+                        "crystal_radius": 0.04,
+                        "ionic_radius": -0.1
+                    }
+                }
+            }
+        },
+        "Electron affinity": 0.754674
+    },
+    "T": {
+        "Atomic no": 1,
+        "Atomic mass": 3.0155007134,
+        "Atomic mass no": 3,
+        "Common oxidation states": [
+            -1,
+            1
+        ],
+        "Is named isotope": true,
+        "Name": "Tritium",
+        "Oxidation states": [
+            -1,
+            1
+        ],
+        "Electron affinity": null
+    }
+}

From 0f226903cf9665b551403280f907fa20b714cc72 Mon Sep 17 00:00:00 2001
From: Aakash Ashok Naik <91958822+naik-aakash@users.noreply.github.com>
Date: Wed, 3 Jul 2024 15:27:20 +0200
Subject: [PATCH 70/95] add optional gruneisen parameter colorbar plot (#3908)

---
 src/pymatgen/phonon/plotter.py | 75 +++++++++++++++++++++++++++++-----
 tests/phonon/test_gruneisen.py | 35 ++++++++++++++++
 2 files changed, 100 insertions(+), 10 deletions(-)

diff --git a/src/pymatgen/phonon/plotter.py b/src/pymatgen/phonon/plotter.py
index abbd219d530..d5dd63bc2ec 100644
--- a/src/pymatgen/phonon/plotter.py
+++ b/src/pymatgen/phonon/plotter.py
@@ -8,7 +8,9 @@
 import matplotlib.pyplot as plt
 import numpy as np
 import scipy.constants as const
+from matplotlib import colors
 from matplotlib.collections import LineCollection
+from matplotlib.colors import LinearSegmentedColormap
 from monty.json import jsanitize
 from pymatgen.electronic_structure.plotter import BSDOSPlotter, plot_brillouin_zone
 from pymatgen.phonon.bandstructure import PhononBandStructureSymmLine
@@ -1052,26 +1054,58 @@ def bs_plot_data(self) -> dict[str, Any]:
             "lattice": self._bs.lattice_rec.as_dict(),
         }
 
-    def get_plot_gs(self, ylim: float | None = None, **kwargs) -> Axes:
+    def get_plot_gs(self, ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) -> Axes:
         """Get a matplotlib object for the Gruneisen bandstructure plot.
 
         Args:
             ylim: Specify the y-axis (gruneisen) limits; by default None let
                 the code choose.
+            plot_ph_bs_with_gruneisen (bool): Plot phonon band-structure with bands coloured
+                as per Gruneisen parameter values on a logarithmic scale
             **kwargs: additional keywords passed to ax.plot().
         """
+        u = freq_units(kwargs.get("units", "THz"))
         ax = pretty_plot(12, 8)
 
+        # Create a colormap (default is red to blue)
+        cmap = LinearSegmentedColormap.from_list("cmap", kwargs.get("cmap", ["red", "blue"]))
+
         kwargs.setdefault("linewidth", 2)
         kwargs.setdefault("marker", "o")
         kwargs.setdefault("markersize", 2)
 
         data = self.bs_plot_data()
-        for dist_idx in range(len(data["distances"])):
+
+        # extract min and max Grüneisen parameter values
+        max_gruneisen = np.array(data["gruneisen"]).max()
+        min_gruneisen = np.array(data["gruneisen"]).min()
+
+        # LogNormalize colormap based on the min and max Grüneisen parameter values
+        norm = colors.SymLogNorm(
+            vmin=min_gruneisen,
+            vmax=max_gruneisen,
+            linthresh=1e-2,
+            linscale=1,
+        )
+
+        sc = None
+        for (dists_inx, dists), (_, freqs) in zip(enumerate(data["distances"]), enumerate(data["frequency"])):
             for band_idx in range(self.n_bands):
-                ys = [data["gruneisen"][dist_idx][band_idx][idx] for idx in range(len(data["distances"][dist_idx]))]
+                if plot_ph_bs_with_gruneisen:
+                    ys = [freqs[band_idx][j] * u.factor for j in range(len(dists))]
+                    ys_gru = [
+                        data["gruneisen"][dists_inx][band_idx][idx] for idx in range(len(data["distances"][dists_inx]))
+                    ]
+                    sc = ax.scatter(dists, ys, c=ys_gru, cmap=cmap, norm=norm, marker="o", s=1)
+                else:
+                    keys_to_remove = ("units", "cmap")  # needs to be removed before passing to line-plot
+                    for k in keys_to_remove:
+                        kwargs.pop(k, None)
+                    ys = [
+                        data["gruneisen"][dists_inx][band_idx][idx] for idx in range(len(data["distances"][dists_inx]))
+                    ]
 
-                ax.plot(data["distances"][dist_idx], ys, "b-", **kwargs)
+                    ax.plot(data["distances"][dists_inx], ys, "b-", **kwargs)
 
         self._make_ticks(ax)
 
@@ -1079,8 +1113,16 @@ def get_plot_gs(self, ylim: float | None = None, **kwargs) -> Axes:
         ax.axhline(0, linewidth=1, color="black")
 
         # Main X and Y Labels
-        ax.set_xlabel(r"$\mathrm{Wave\ Vector}$", fontsize=30)
-        ax.set_ylabel(r"$\mathrm{Grüneisen\ Parameter}$", fontsize=30)
+        if plot_ph_bs_with_gruneisen:
+            ax.set_xlabel(r"$\mathrm{Wave\ Vector}$", fontsize=30)
+            units = kwargs.get("units", "THz")
+            ax.set_ylabel(f"Frequencies ({units})", fontsize=30)
+
+            cbar = plt.colorbar(sc, ax=ax)
+            cbar.set_label(r"$\gamma \ \mathrm{(logarithmized)}$", fontsize=30)
+        else:
+            ax.set_xlabel(r"$\mathrm{Wave\ Vector}$", fontsize=30)
+            ax.set_ylabel(r"$\mathrm{Grüneisen\ Parameter}$", fontsize=30)
 
         # X range (K)
         # last distance point
@@ -1094,24 +1136,37 @@ def get_plot_gs(self, ylim: float | None = None, **kwargs) -> Axes:
 
         return ax
 
-    def show_gs(self, ylim: float | None = None) -> None:
+    def show_gs(self, ylim: float | None = None, plot_ph_bs_with_gruneisen: bool = False, **kwargs) -> None:
         """Show the plot using matplotlib.
 
         Args:
             ylim: Specifies the y-axis limits.
+            plot_ph_bs_with_gruneisen: Plot phonon band-structure with bands coloured
+                as per Gruneisen parameter values on a logarithmic scale
+            **kwargs: kwargs passed to get_plot_gs
         """
-        self.get_plot_gs(ylim)
+        self.get_plot_gs(ylim=ylim, plot_ph_bs_with_gruneisen=plot_ph_bs_with_gruneisen, **kwargs)
         plt.show()
 
-    def save_plot_gs(self, filename: str | PathLike, img_format: str = "eps", ylim: float | None = None) -> None:
+    def save_plot_gs(
+        self,
+        filename: str | PathLike,
+        img_format: str = "eps",
+        ylim: float | None = None,
+        plot_ph_bs_with_gruneisen: bool = False,
+        **kwargs,
+    ) -> None:
         """Save matplotlib plot to a file.
 
         Args:
             filename: Filename to write to.
             img_format: Image format to use. Defaults to EPS.
             ylim: Specifies the y-axis limits.
+            plot_ph_bs_with_gruneisen: Plot phonon band-structure with bands coloured
+                as per Gruneisen parameter values on a logarithmic scale
+            **kwargs: kwargs passed to get_plot_gs
         """
-        self.get_plot_gs(ylim=ylim)
+        self.get_plot_gs(ylim=ylim, plot_ph_bs_with_gruneisen=plot_ph_bs_with_gruneisen, **kwargs)
         plt.savefig(filename, format=img_format)
         plt.close()
 
diff --git a/tests/phonon/test_gruneisen.py b/tests/phonon/test_gruneisen.py
index 321702140af..3040db72cf3 100644
--- a/tests/phonon/test_gruneisen.py
+++ b/tests/phonon/test_gruneisen.py
@@ -1,7 +1,9 @@
 from __future__ import annotations
 
 import matplotlib.pyplot as plt
+import numpy as np
 import pytest
+from matplotlib import colors
 from pymatgen.io.phonopy import get_gruneisen_ph_bs_symm_line, get_gruneisenparameter
 from pymatgen.phonon.gruneisen import GruneisenParameter
 from pymatgen.phonon.plotter import GruneisenPhononBandStructureSymmLine, GruneisenPhononBSPlotter, GruneisenPlotter
@@ -31,6 +33,39 @@ def test_plot(self):
         ax = plotter.get_plot_gs()
         assert isinstance(ax, plt.Axes)
 
+    def test_ph_plot_w_gruneisen(self):
+        plotter = GruneisenPhononBSPlotter(bs=self.bs_symm_line)
+        ax = plotter.get_plot_gs(plot_ph_bs_with_gruneisen=True, units="THz", cmap=["red", "royalblue"])
+        assert ax.get_ylabel() == "Frequencies (THz)"
+        assert ax.get_xlabel() == "$\\mathrm{Wave\\ Vector}$"
+        assert ax.get_figure()._localaxes[-1].get_ylabel() == "$\\gamma \\ \\mathrm{(logarithmized)}$"
+        assert len(ax._children) == plotter.n_bands + 1  # check for number of bands
+        # check for x and y data is really the band-structure data
+        for inx, band in enumerate(plotter._bs.bands):
+            xy_data = {
+                "x": [point[0] for point in ax._children[inx].get_offsets().data],
+                "y": [point[1] for point in ax._children[inx].get_offsets().data],
+            }
+            assert band == pytest.approx(xy_data["y"])
+            assert plotter._bs.distance == pytest.approx(xy_data["x"])
+
+        # check if color bar max value matches maximum gruneisen parameter value
+        data = plotter.bs_plot_data()
+
+        # get reference min and max Grüneisen parameter values
+        max_gruneisen = np.array(data["gruneisen"]).max()
+        min_gruneisen = np.array(data["gruneisen"]).min()
+
+        norm = colors.SymLogNorm(
+            vmin=min_gruneisen,
+            vmax=max_gruneisen,
+            linthresh=1e-2,
+            linscale=1,
+        )
+
+        assert max(norm.inverse(ax.get_figure()._localaxes[-1].get_yticks())) == pytest.approx(max_gruneisen)
+        assert isinstance(ax, plt.Axes)
+
     def test_as_dict_from_dict(self):
         new_dict = self.bs_symm_line.as_dict()
         self.new_bs_symm_line = GruneisenPhononBandStructureSymmLine.from_dict(new_dict)

From 4a2c3dffbd6644159ca6b60e7c6ef42de151ace4 Mon Sep 17 00:00:00 2001
From: Andrey Sobolev <andrey.n.sobolev@gmail.com>
Date: Wed, 3 Jul 2024 20:34:05 +0200
Subject: [PATCH 71/95] Adding MD input set to FHI-aims (#3896)

* Added MD input set and generator for aims

* Added MD input set and generator for aims

* Conditionally add velocities to site properties

* pre-commit auto-fixes

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 src/pymatgen/io/aims/inputs.py                |  19 +++-
 src/pymatgen/io/aims/sets/core.py             | 101 +++++++++++++++++-
 .../md-si/control.in.gz                       | Bin 0 -> 1216 bytes
 .../md-si/geometry.in.gz                      | Bin 0 -> 106 bytes
 .../md-si/parameters.json                     |   1 +
 tests/io/aims/input_files/geometry.in.si.gz   | Bin 222 -> 237 bytes
 .../io/aims/input_files/geometry.in.si.ref.gz | Bin 243 -> 275 bytes
 tests/io/aims/input_files/si_ref.json.gz      | Bin 570 -> 581 bytes
 tests/io/aims/test_sets/test_md_generator.py  |  48 +++++++++
 9 files changed, 165 insertions(+), 4 deletions(-)
 create mode 100644 tests/io/aims/aims_input_generator_ref/md-si/control.in.gz
 create mode 100644 tests/io/aims/aims_input_generator_ref/md-si/geometry.in.gz
 create mode 100644 tests/io/aims/aims_input_generator_ref/md-si/parameters.json
 create mode 100644 tests/io/aims/test_sets/test_md_generator.py

diff --git a/src/pymatgen/io/aims/inputs.py b/src/pymatgen/io/aims/inputs.py
index 342c01b40d0..e03d0355f75 100644
--- a/src/pymatgen/io/aims/inputs.py
+++ b/src/pymatgen/io/aims/inputs.py
@@ -60,7 +60,7 @@ def from_str(cls, contents: str) -> Self:
         ]
 
         species, coords, is_frac, lattice_vectors = [], [], [], []
-        charges_dct, moments_dct = {}, {}
+        charges_dct, moments_dct, velocities_dct = {}, {}, {}
 
         for line in content_lines:
             inp = line.split()
@@ -74,6 +74,8 @@ def from_str(cls, contents: str) -> Self:
                 moments_dct[len(coords) - 1] = float(inp[1])
             if inp[0] == "initial_charge":
                 charges_dct[len(coords) - 1] = float(inp[1])
+            if inp[0] == "velocity":
+                velocities_dct[len(coords) - 1] = [float(x) for x in inp[1:]]
 
         charge = np.zeros(len(coords))
         for key, val in charges_dct.items():
@@ -83,6 +85,10 @@ def from_str(cls, contents: str) -> Self:
         for key, val in moments_dct.items():
             magmom[key] = val
 
+        velocity: list[None | list[float]] = [None for _ in coords]
+        for key, v in velocities_dct.items():
+            velocity[key] = v
+
         if len(lattice_vectors) == 3:
             lattice = Lattice(lattice_vectors)
             for cc in range(len(coords)):
@@ -96,6 +102,9 @@ def from_str(cls, contents: str) -> Self:
             raise ValueError("Incorrect number of lattice vectors passed.")
 
         site_props = {"magmom": magmom, "charge": charge}
+        if velocities_dct:
+            site_props["velocity"] = velocity
+
         if lattice is None:
             structure = Molecule(species, coords, np.sum(charge), site_properties=site_props)
         else:
@@ -137,13 +146,17 @@ def from_structure(cls, structure: Structure | Molecule) -> Self:
 
         charges = structure.site_properties.get("charge", np.zeros(len(structure.species)))
         magmoms = structure.site_properties.get("magmom", np.zeros(len(structure.species)))
-        for species, coord, charge, magmom in zip(structure.species, structure.cart_coords, charges, magmoms):
+        velocities = structure.site_properties.get("velocity", [None for _ in structure.species])
+        for species, coord, charge, magmom, v in zip(
+            structure.species, structure.cart_coords, charges, magmoms, velocities
+        ):
             content_lines.append(f"atom {coord[0]: .12e} {coord[1]: .12e} {coord[2]: .12e} {species}")
             if charge != 0:
                 content_lines.append(f"     initial_charge {charge:.12e}")
             if magmom != 0:
                 content_lines.append(f"     initial_moment {magmom:.12e}")
-
+            if v is not None and any(v_i != 0.0 for v_i in v):
+                content_lines.append(f"     velocity   {'  '.join([f'{v_i:.12e}' for v_i in v])}")
         return cls(_content="\n".join(content_lines), _structure=structure)
 
     @property
diff --git a/src/pymatgen/io/aims/sets/core.py b/src/pymatgen/io/aims/sets/core.py
index db689c60701..c858b2f1236 100644
--- a/src/pymatgen/io/aims/sets/core.py
+++ b/src/pymatgen/io/aims/sets/core.py
@@ -2,7 +2,7 @@
 
 from __future__ import annotations
 
-from dataclasses import dataclass
+from dataclasses import dataclass, field
 from typing import TYPE_CHECKING
 
 from pymatgen.core import Structure
@@ -14,6 +14,13 @@
     from pymatgen.core import Molecule
 
 
+_valid_dynamics: dict[str, tuple[str, ...]] = {
+    "nve": ("", "4th_order", "damped"),
+    "nvt": ("andersen", "berendsen", "parrinello", "nose-hoover"),
+    "gle": ("thermostat",),
+}
+
+
 @dataclass
 class StaticSetGenerator(AimsInputGenerator):
     """Common class for ground-state generators.
@@ -97,3 +104,95 @@ def get_parameter_updates(self, structure: Structure | Molecule, prev_parameters
             dict: The updated for the parameters for the output section of FHI-aims
         """
         return {"use_pimd_wrapper": (self.host, self.port)}
+
+
+@dataclass
+class MDSetGenerator(AimsInputGenerator):
+    """
+    A class for generating FHI-aims input sets for molecular dynamics calculations.
+
+    Parameters
+    ----------
+    ensemble
+        Molecular dynamics ensemble to run. Options include `nvt`, `nve`, and `gle`.
+        Default: `nve`
+    ensemble_specs
+        A dictionary containing the specifications of the molecular dynamics ensemble.
+        Valid keys are `type` (the ensemble type, valid types are defined in
+        `_valid_dynamics` dict), and `parameter` - the control parameter for the thermostat
+        (not used for `nve` and `nve_4th_order`).
+    temp
+        Thermostat temperature. Default: None
+    time
+        Simulation time (in picoseconds). Negative value stands for indefinite run.
+        Default: 5 ps
+    time_step
+        The time step (in picoseconds) for the simulation. default: 1 fs
+    **kwargs
+        Other keyword arguments that will be passed to :obj:`AimsInputGenerator`.
+    """
+
+    calc_type: str = "md"
+    ensemble: str = "nve"
+    ensemble_specs: dict[str, Any] = field(default_factory=dict)
+    temp: float | None = None
+    time: float = 5.0
+    time_step: float = 0.001
+    init_velocities: bool = True
+
+    def get_parameter_updates(self, structure: Structure | Molecule, prev_parameters: dict[str, Any]) -> dict:
+        """Get the parameter updates for the calculation.
+
+        Parameters
+        ----------
+        structure (Structure or Molecule):
+            The structure to calculate the bands for
+        prev_parameters (Dict[str, Any]):
+            The previous parameters
+
+        Returns
+        -------
+        dict
+            A dictionary of updates to apply.
+        """
+        updates: dict[str, Any] = {"MD_run": [self.time], "MD_time_step": self.time_step}
+
+        # check for ensemble type validity
+        default_ensemble_types = {"nve": "", "nvt": "parrinello", "gle": "thermostat"}
+        if self.ensemble not in _valid_dynamics:
+            raise ValueError(f"Ensemble {self.ensemble} not valid")
+        ensemble_type = self.ensemble_specs.get("type", default_ensemble_types[self.ensemble])
+        if ensemble_type not in _valid_dynamics[self.ensemble]:
+            raise ValueError(
+                f"Type {ensemble_type} is not valid for {self.ensemble} ensemble. "
+                f"Valid types are: {' ,'.join(_valid_dynamics[self.ensemble])}"
+            )
+        ensemble_name = f"{self.ensemble.upper()}_{ensemble_type}" if ensemble_type else self.ensemble.upper()
+        updates["MD_run"].append(ensemble_name)
+
+        # add temperature
+        if self.ensemble == "nve":
+            if not self.init_velocities and "velocity" not in structure.site_properties:
+                raise ValueError("Velocities must be initialized for NVE ensemble")
+        else:
+            if self.temp is None:
+                raise ValueError(f"Temperature must be set for {ensemble_name} ensemble")
+            updates["MD_run"].append(self.temp)
+
+        # check for ensemble control parameter
+        ensemble_parameter = self.ensemble_specs.get("parameter", None)
+        if ensemble_name not in ("NVE", "NVE_4th_order"):
+            if ensemble_parameter is None:
+                raise ValueError(f"Ensemble {ensemble_name} parameter is not defined")
+            updates["MD_run"].append(ensemble_parameter)
+
+        # ...and put everything in the string
+        updates["MD_run"] = " ".join(map(str, updates["MD_run"]))
+
+        # initialize velocities
+        if self.init_velocities:
+            if self.temp is None:
+                raise ValueError("Temperature must be set for velocity initialisation")
+            updates["MD_MB_init"] = self.temp
+
+        return updates
diff --git a/tests/io/aims/aims_input_generator_ref/md-si/control.in.gz b/tests/io/aims/aims_input_generator_ref/md-si/control.in.gz
new file mode 100644
index 0000000000000000000000000000000000000000..d50a761f109b7bd5d82724f018d06b1cc2f65f14
GIT binary patch
literal 1216
zcmV;x1V8&9iwFpbjd^AO17mM)baHQOE@^H6wN}e++d2^4`zr>{rU7hLk|jTidlyNA
zpk1^mkRn@wmMEJIB?=^!HvRg0NZF2G>D{>ULe`v_;hEuZhFAYy_8I&t=>MK}DF#L;
z?&PzyPQGQpovvk(|JH_+Ex6)l@Z~NyUGqohal|6}`uII>xiPX4N@<!z5k)NZ=1$fk
zw@$Qgn8P|syyBPJTsG3Zxej~|p7NEE<sa!J{x`U~be0EK7k&o#5#4|KJm#{tROnJr
zYxECMI1fDDj_BS<_j~+_FNLAc4K~hoZbV5GEqddJZnY9fZAn8VS8F$<QdGQC&Qhff
zJ;<=5^v-Eo!Z{DBvcYGe8)vj)vY|>UaqYd`3bLIM1h~}QQi*Y~7R3|s=7o%~!L438
zjx8?fr*vy_Yhhs|oRiI}U$fQLjS)s6tc7so9SgQ%qn!l}-4R#bl!RJaA<8AU(t3}U
z^&uuv61|TW@1r^0lqD9fsOp-+N!@s&+qik<U~PnKY%6+HS9B+o<K&Pc(w!@GExg-<
zYWcp#dOx{E$c+dQaHYKMjT(Pcff^Lx#K_|51)K|My>|px2tu{i{7Kj&r(0GyLPh6K
zoo+1Ef+M|rsa~koNVE9WipI+4e$_seLWx>5?u6x6@hl8f6tX(n#S#p^jp$)Sp!&{p
zMM^9nICt;^NL~|fTY-~&=n;xPI#g8kf~65*vDUH>A?cT{b0WVd5_~t$gWQl=DZS)s
z2csZ-1Mt}zc(~~bB|3Y+J5B>sb9*TF2Y=3@d6o^Xf`-c1+&Ck|o<_RCiq7S&KI}9T
zmhG+LKVlXI?NF0>DcT%%x~hVL7;l{!UP`WVXuU3#CX{WgH*k$gm#vbhQdkFsH!Bo}
z2_0=4Oh`o~MLFodOW&}4z4<<w&8JiR$)a=MVj2UC<1=8)k|bT=y-3f2li4Ek-8I>k
z$N`$p;|Kvw(z9rmC2*WAqO<5UnWsdv*?Dvp&1OW4**VV%OQY$W;^dVTs$Q6F`}bBS
z;t;~6t2cC^yIp1a)-bH`QFAryOXF{xnLg%cu7qzho37|MTG?P9=qndx6H;~-YI~@6
z7y>AYuH{YfGT2CRNDe&3>@3vw(B)%29A&&LL#ELf`nb3K-ZHxP6UOMW>s$POe+`oc
zn!5HK)c4bxd`s^q18+1W2BQ!IsK$&US-09a4%MSoh#TR3DH-Tg(pY!BnMNOhJA>6d
z04^o&HpYJN#hlR%Ml)_g;gxJYd+{W^|5BX{?>$3uXe~n;`?!pL?#IXn8fUW@tpUU5
z(YO5ZWX7V2|LRZA`lU3utWilROZG(xb{l7ZUzB3>PPbY}6mF3dlnX~s3^X1DE*0fl
zJmM*v?a|n>xH_V-IFMwtq6JG2WGR>(N@B2x*fa|)Fwf1KBqnUW*l~bKw8vo^QMrp~
zkC??)PLF6*G(V!|jVC9vmS$|;Z<OwgzXP2o7qQ7?k6av|B&gq%=}C%k0iPcUD@+2G
zoUn_JVzAivkhgo!Y<K^9JqvEl9aX|#i8|+dpFcmk#hqUM4(ASWG+NsJ#Nd{q7-RI0
e4*)l|;{Z}nn4Sw@da}vB6#fHzUd2W#4FCZ4epE^T

literal 0
HcmV?d00001

diff --git a/tests/io/aims/aims_input_generator_ref/md-si/geometry.in.gz b/tests/io/aims/aims_input_generator_ref/md-si/geometry.in.gz
new file mode 100644
index 0000000000000000000000000000000000000000..c110b4b3ddf8d88ddd93d71038572300a3f05cda
GIT binary patch
literal 106
zcmV-w0G0nAiwFpbjd^AO17~G#ZDn+Fc`j*g0Lw`%DalMujW0`0F3B%aP%zLlKmw`S
z1_lZWMtbIkrUb>fa?p&zrj0n`i86{f<GB(`@^i7<OQcwECe#c=J!4aIQ&jatiUnr^
M00TQJHE00<0B({f00000

literal 0
HcmV?d00001

diff --git a/tests/io/aims/aims_input_generator_ref/md-si/parameters.json b/tests/io/aims/aims_input_generator_ref/md-si/parameters.json
new file mode 100644
index 00000000000..fde9e691edb
--- /dev/null
+++ b/tests/io/aims/aims_input_generator_ref/md-si/parameters.json
@@ -0,0 +1 @@
+{"xc": "pbe", "relativistic": "atomic_zora scalar", "MD_run": "10.0 NVT_parrinello 300 0.4", "MD_time_step": 0.002, "MD_MB_init": 300, "species_dir": "/home/andrey/workspace/pymatgen/tests/io/aims/species_directory/light", "k_grid": [2, 2, 2]}
diff --git a/tests/io/aims/input_files/geometry.in.si.gz b/tests/io/aims/input_files/geometry.in.si.gz
index 6b8791fac6f22604dfca920e795d95cde235ccb4..9a1b5513afa666515a237ce7aa454a6e1d4183ef 100644
GIT binary patch
literal 237
zcmV<J022QniwFP!000001D%k;YQr!LhVOm~K`!l~#&MQ*4eSs~%XSz$<N<>5)J_oF
z;HZJV{oL%d)`QU>qr+$Yzl4gH$0Q0kyuPgrxe<;uU;`%%4mn;Vc{x)0-$gWxpKu<@
zpMbv*S`LmZbmY#1VG17hexew>L(i~iyZtix-V^_@43z@4ZED?A6=<a^Q9Qb98pdR?
zpU`rMprpDHXt^otxvp=!uW<91=Q-ECy;iL<9%0f2`eQUU7nnh-4C_ch5_w`WL+`?T
ny;A;8*Y#bxe!55Ne}$(lW<22#Eb%3QpI3`-Xw(6$K>`2(40vzi

literal 222
zcmV<403rV$iwFoW(_Cc$17~G#ZDn+Fc`j*gE^}!Bosh8#0x=AR_j`)KEjoDA);smU
zK}69(9PR;*QlkcJ3%w}#_EtB&x|kuum;e70k}v+NEQif@H_~J~IMEerIHR}7;Zcw)
zI*RjEK+SlBTSx8;d_h>Uw`8Cpd%J2T?_llj6uh(O7zWE`J&eA6<Ojo`1c-TE%33Lq
zLaHqP_tv<K$zXd&!#;p0#8-hVrsMM6t8euSPJel3DfRr-rAT-(9Y4^Xf;OqZ1R5n+
YLmx4+?8V4QA65O7Crwo<E&Krh06CCnxc~qF

diff --git a/tests/io/aims/input_files/geometry.in.si.ref.gz b/tests/io/aims/input_files/geometry.in.si.ref.gz
index c5b46dfae444ecb611f50ca4c7da08b056a10626..304a3b328a9cbdbd4a623e60d6f98c116f01035f 100644
GIT binary patch
literal 275
zcmV+u0qp)CiwFpX+<RsK17~G#ZDn+Fc`j*g0IiWdZ-X!phIf9&Nf|4^HZ=)IU8}Zh
zhmOdCBRUBiWUi_B_ccSL@)0#dZn5;(_q=EO@baLF4)FT+9viYFoUymaeu9=dEFon(
zq{GBGa@@DEagE363UrpvYvs{2)sH8}YNU#sNUxTJ+$;~OAa>{tV*{=4Eew-299Y=?
z3hd+CfyzP3Qs$-3Kne969UgYU&M;Gr)dg$rJ%C8WpTZ|009106dWYo;wo%PTj;pp?
z`qTfaV%w(Hs;xdU9Nu&{_fGan5zIx7m`qpM@PUp&-ine*rVF7K+Q3e_&}){-OzlNo
Zu<L8$3GN?UFIg;P^b1ir{r(06001DyhX()v

literal 243
zcmV<P01W>hiwFozUqNL6|7T@yZDn+Fc`j*gE^}!va%E-!t&qVA!Y~Ym?|X{Cj^diN
zRNcU<=s`UA08(b0g>98C3ckG^DCnl>!QApU-xr#A{-=s!SS(j#W9t@5ay7BP!ogOQ
zgE)p(@agOeswz=h7N=`%xTHofwcHBpL<foonAoQC1v<DI@`h;-2k&ZlfZ=)V8rT#J
z3L(W@=^QhVC{+~y?N60qwgv4jRIu{^nBY^<2oXRg(^S97CNJ4Q)s0Mh*eCt$yDA%E
tvacHIBg5gQZ}<L~ZSCEWCQ4^0U*<zL)0ysPDpj)QxB*EVdOe2%002#Ub3*_C

diff --git a/tests/io/aims/input_files/si_ref.json.gz b/tests/io/aims/input_files/si_ref.json.gz
index 29148f3f399b3c61848e3d642c1a1dd0fa8459a8..1fda517d267795b50bdfa3a1d12ba3f2f920935a 100644
GIT binary patch
literal 581
zcmV-L0=oSliwFP!000001KpKPZ`>ddhVT0;Rz9Z|U}Hm1>8a{D$0mwcN;gPgER0v#
zuJ*qdTxa7CSgn*wl{yDYo_Uzp%#7i**?P<FwfWI2k$v7~?NKwg7fmir&ZO>g*|fdu
zvb&MwigjH8zxd!+VYG1e_^o-1bJIA{xBw{ToaEy9Ah<Jj3v#fqEy`<%hiCQJEb!p1
zQ;SFxr{Re}WYJ^8oYBueE#tA25!a`P??KM<AiT<h%C)OnrFkn>=WNeiZ$sfvgDcq$
zZmh`P`MU{y>BvJY%wL$@hg^O`6ZcrYneY(sdRD%A|M!_c*xD0pmUn7HchjM26?t02
zamise;+e004f&WPO=d>Pk6A0uJPZA--SKGYeP_j5BkjE^!n{P0lM*0WQCiffK+7Fu
zyOAj%!X*L(00<T(&-ln-iVITKq^<!(WGSZFmmpaAVn76|y7Fp(z$Ld6?hW$>A*2Ko
z3}Ct7_Dt&lVwzJ@69g&5hyYYA!Glq~4g+3-92QkU38^o{dGaf?*0jPpDZ)>5nnpV5
z2IssVr&YzXt`%HH(DahaQlW$%56sKK5CskAy{BN5INvha8B0u8u;h<(EpU_S>+#n=
zP@Q)*n#!Mbdu?<mYD#T(e6EOdL|3t$P-8bYSK$A3icsRn4|iiSa?@RKb&z0QU<%Ot
zH4Ecno+JLeN(Kv9puay~$!Shp&oks8l;P4H!`=h69Uu7Vg9CYao9r*UKM31N)A$ul
TuhixbdEWd6DEKv0DhdDqJ$W9P

literal 570
zcmV-A0>%9wiwFo|UO{C5|8r?ya%E;NYIARH0Ns^MkDD+MhVS_m5$7%P2OoA%+f&u^
z9=p}baosEu#>kjx(<uMFHYF?=8%64&YUhB&%;R}sW*9EJy|v^~s_%U*l8^hOJxgYe
zqDd>2vPyPo)wI3ol82GxHS0PDezL*OLP=rt`Ac()bJZBp7zfnMn2L*+li)__JxGCP
zdz6+iAFjo7<KfO*#txAnPTduOz@g`c86{tSXvRY+1FjDN-&3{BgYs1#l&xLGD$T7}
zozXovy>^Aa46bN5xY8nh=O1SD)RCu9n7=Z8bh+#c&D>-87Q#co>gnpu`oAvx&ek4h
zi@b9ix*HD_tH`%C9F`nrBb<5jX~>^R(r9KBeVDc4!sF>D?SThNZ#yg28gcKY2(uD6
zB^f}ppcIz~BmWJO!^mKW@(ck200dsi6FxFI%`wSJQkDQB;)~Vos}n42F(86PSy(kd
zpwAtIxnb5Igp}kY2Qc%vBa_mBIZY`k34#>nhyYah;7QfJbOWA&6ygF?LduD_&OU`!
zt5#@J3HK3Q=8>*4gLB!B%c|l@*9u+*(D;$*sHlY;7v{7Wf}rBOw-gK#*Lx;AVUg)_
z7X5Ix0(YstoqzrX)n!+MsqC&hN+tc>xIpIXb46SOx-~n9dhF(I1O8v92t`)D`!_}-
zcl`@C2MMM)rvSbGW?@*&a>VYdXb?k;{?YlG?q-jhJf4K^D%IE%O<&i$-{f`o3w6F^
Iiunlu04+TjasU7T

diff --git a/tests/io/aims/test_sets/test_md_generator.py b/tests/io/aims/test_sets/test_md_generator.py
new file mode 100644
index 00000000000..13c6f8f6859
--- /dev/null
+++ b/tests/io/aims/test_sets/test_md_generator.py
@@ -0,0 +1,48 @@
+"""Tests the MD input set generator"""
+
+from __future__ import annotations
+
+from pathlib import Path
+
+import pytest
+from pymatgen.io.aims.sets.core import MDSetGenerator
+from pymatgen.util.testing.aims import Si, compare_files
+
+module_dir = Path(__file__).resolve().parents[1]
+species_dir = module_dir / "species_directory"
+ref_path = (module_dir / "aims_input_generator_ref").resolve()
+
+
+def test_si_md(tmp_path):
+    # default behaviour
+    parameters = {
+        "species_dir": str(species_dir / "light"),
+        "k_grid": [2, 2, 2],
+    }
+    test_name = "md-si"
+    # First do the exceptions
+    with pytest.raises(ValueError, match="Ensemble something not valid"):
+        MDSetGenerator(ensemble="something").get_input_set(Si)
+    with pytest.raises(ValueError, match="Type parrinello is not valid for nve ensemble"):
+        MDSetGenerator(ensemble="nve", ensemble_specs={"type": "parrinello"}).get_input_set(Si)
+    with pytest.raises(ValueError, match="Velocities must be initialized"):
+        MDSetGenerator(ensemble="nve", init_velocities=False).get_input_set(Si)
+    with pytest.raises(ValueError, match="Temperature must be set"):
+        MDSetGenerator(ensemble="nve").get_input_set(Si)
+    with pytest.raises(ValueError, match="Temperature must be set"):
+        MDSetGenerator(ensemble="nvt").get_input_set(Si)
+    with pytest.raises(ValueError, match="parameter is not defined"):
+        MDSetGenerator(ensemble="nve", ensemble_specs={"type": "damped"}, temp=300).get_input_set(Si)
+    # then do the actual input set
+    generator = MDSetGenerator(
+        ensemble="nvt",
+        ensemble_specs={"type": "parrinello", "parameter": 0.4},
+        temp=300,
+        time=10.0,
+        time_step=0.002,
+        user_params=parameters,
+    )
+    input_set = generator.get_input_set(Si)
+    input_set.write_input(tmp_path / test_name)
+
+    return compare_files(test_name, tmp_path, ref_path)

From 91e609ca9a9c64e384d518b89f504c15127cdf90 Mon Sep 17 00:00:00 2001
From: Jimmy Shen <14003693+jmmshn@users.noreply.github.com>
Date: Mon, 8 Jul 2024 05:11:13 -0700
Subject: [PATCH 72/95] comment (#3910)

comment

comment
---
 src/pymatgen/analysis/local_env.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/src/pymatgen/analysis/local_env.py b/src/pymatgen/analysis/local_env.py
index 56c5365955e..d4acd5a7d2f 100644
--- a/src/pymatgen/analysis/local_env.py
+++ b/src/pymatgen/analysis/local_env.py
@@ -588,6 +588,10 @@ def get_bonded_structure(
         """
         Obtain a StructureGraph object using this NearNeighbor class. Requires pip install networkx.
 
+        NOTE: The StructureGraph will not contain sites or bonds that are equivalent under lattice
+        vector translations. For more details please see the following discussion:
+        https://github.com/materialsproject/pymatgen/issues/3888
+
         Args:
             structure: Structure object.
             decorate (bool): whether to annotate site properties with order parameters using neighbors

From 35b1f448c5842b9b13c0ace0f3fe811bbcb5ffd1 Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Mon, 8 Jul 2024 05:11:27 -0700
Subject: [PATCH 73/95] pre-commit autoupdate (#3903)
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit

updates:
- [github.com/pre-commit/mirrors-mypy: v1.10.0 → v1.10.1](https://github.com/pre-commit/mirrors-mypy/compare/v1.10.0...v1.10.1)
- [github.com/adamchainz/blacken-docs: 1.16.0 → 1.18.0](https://github.com/adamchainz/blacken-docs/compare/1.16.0...1.18.0)
- [github.com/RobertCraigie/pyright-python: v1.1.366 → v1.1.369](https://github.com/RobertCraigie/pyright-python/compare/v1.1.366...v1.1.369)

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 .pre-commit-config.yaml | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 34a9dba513a..62f08e3e08f 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -22,7 +22,7 @@ repos:
       - id: trailing-whitespace
 
   - repo: https://github.com/pre-commit/mirrors-mypy
-    rev: v1.10.0
+    rev: v1.10.1
     hooks:
       - id: mypy
 
@@ -42,7 +42,7 @@ repos:
       - id: double-quote-cython-strings
 
   - repo: https://github.com/adamchainz/blacken-docs
-    rev: 1.16.0
+    rev: 1.18.0
     hooks:
       - id: blacken-docs
 
@@ -64,6 +64,6 @@ repos:
         args: [ --drop-empty-cells, --keep-output ]
 
   - repo: https://github.com/RobertCraigie/pyright-python
-    rev: v1.1.366
+    rev: v1.1.369
     hooks:
       - id: pyright

From c2c5ea6282110130bf9f497e43dad9ea55d387a8 Mon Sep 17 00:00:00 2001
From: Katharina Ueltzen <94910364+kaueltzen@users.noreply.github.com>
Date: Sun, 14 Jul 2024 21:30:28 +0200
Subject: [PATCH 74/95] SpaceGroup changes (#3859)

* Replaced SpaceGroup symbol attribute with its Hermann-Mauguin symbol, corrected Schoenflies point group attribute, changed handling of rhombohedral space group type settings by adding a SpaceGroup hexagonal bool attribute, modified and added tests.

* Removed crystal class key from symm_ops.json.

* Test for correct setting of hexagonal attribute when instantiating from int number.

* Noted change and replacement option for SpaceGroup symbol in compatibility.md

* Added from_space_group class method to PointGroup, added tests

* Added mapping to standard setting in PointGroup.from_space_group(), modified symm_ops.json and symm_data.json (documented in dev_scripts/update_space_group_data.py) to have same notation, added point group and short Hermann Mauguin symbol to symm_ops, fixed some typos, fixed rhombohedral space group type orbit issue.

* Updated core/test_surface.py to assign lattice as in SpaceGroup is_compatible().

* Modified databases and SpaceGroup init to ensure compatibility with non-underscore space group notations.

* Added tests for issue #3862, modified full_symbol and point_group attribute setting.

* Modified PointGroup.from_space_group() to also handle symbols with identity blickrichtungen and missed underscores, added warning to SpaceGroup init if full symbol is not available (for non-standard settings), added tests.

* Added test for warning if SpaceGroup.full_symbol is not available.

* Removed warning test.

* tweak incompat warning

* add test_full_symbol_warning

* add author + date to dev_scripts/update_spacegroup_data.py

* typos

* warning occurs only once, move test_full_symbol_warning up as workaround to annoying test pollution from side effects to std lib warnings registry

* Updated compatibility.md to also handle old symbol replacement of P2_12_12_1 and I2_12_12_1.

* pre-commit auto-fixes

* Updated dev script path to new src layout.

---------

Signed-off-by: Katharina Ueltzen <94910364+kaueltzen@users.noreply.github.com>
Co-authored-by: Janosh Riebesell <janosh.riebesell@gmail.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Co-authored-by: J. George <JaGeo@users.noreply.github.com>
---
 dev_scripts/update_spacegroup_data.py | 95 +++++++++++++++++++++++++++
 docs/compatibility.md                 | 18 +++++
 src/pymatgen/symmetry/groups.py       | 88 +++++++++++++++++++++++--
 src/pymatgen/symmetry/symm_data.json  |  2 +-
 src/pymatgen/symmetry/symm_ops.json   |  2 +-
 tests/analysis/test_piezo.py          |  2 +-
 tests/core/test_surface.py            |  4 +-
 tests/files/.pytest-split-durations   |  2 +-
 tests/io/lobster/test_lobsterenv.py   |  2 +-
 tests/io/test_pwscf.py                |  2 +-
 tests/io/vasp/test_sets.py            |  4 +-
 tests/symmetry/test_groups.py         | 77 +++++++++++++++-------
 12 files changed, 258 insertions(+), 40 deletions(-)
 create mode 100644 dev_scripts/update_spacegroup_data.py

diff --git a/dev_scripts/update_spacegroup_data.py b/dev_scripts/update_spacegroup_data.py
new file mode 100644
index 00000000000..a4607cdbee7
--- /dev/null
+++ b/dev_scripts/update_spacegroup_data.py
@@ -0,0 +1,95 @@
+"""Script to update symm_ops.json and symm_data.yaml in symmetry module due to issues #3845 and #3862.
+symm_ops.json:
+- adds Hermann_mauguin point group key and short Hermann Mauguin space group symbol
+- converts screw axis notation to symm_data standard
+symm_data.json
+- removes mapping of rhombohedral space group types onto symbol + appended H
+- replaces I/P2_12_121 key with I/P2_12_12_1
+"""
+
+from __future__ import annotations
+
+import sys
+
+from monty.serialization import dumpfn, loadfn
+from pymatgen.symmetry.groups import PointGroup
+
+__author__ = "Katharina Ueltzen @kaueltzen"
+__date__ = "2024-06-06"
+
+SYMM_OPS = loadfn("../src/pymatgen/symmetry/symm_ops.json")
+SYMM_DATA = loadfn("../src/pymatgen/symmetry/symm_data.json")
+
+
+def convert_symmops_to_sg_encoding(symbol: str) -> str:
+    """
+    Utility function to convert SYMMOPS space group type symbol notation
+    into SYMM_DATA["space_group_encoding"] key notation with underscores before
+    translational part of screw axes.
+    Args:
+        symbol (str): "hermann_mauguin" or "universal_h_m" key of symmops.json
+    Returns:
+        symbol in the format of SYMM_DATA["space_group_encoding"] keys
+    """
+    symbol_representation = symbol.split(":")
+    representation = ":" + "".join(symbol_representation[1].split(" ")) if len(symbol_representation) > 1 else ""
+
+    blickrichtungen = symbol_representation[0].split(" ")
+    blickrichtungen_new = []
+    for br in blickrichtungen:
+        if len(br) > 1 and br[0].isdigit() and br[1].isdigit():
+            blickrichtungen_new.append(br[0] + "_" + br[1:])
+        else:
+            blickrichtungen_new.append(br)
+    return "".join(blickrichtungen_new) + representation
+
+
+def remove_identity_from_full_hermann_mauguin(symbol: str) -> str:
+    """
+    Utility function to remove identity along blickrichtung (except in P1).
+    Args:
+        symbol (str): "hermann_mauguin" key of symmops.json
+    Returns:
+        short "hermann_mauguin" key
+    """
+    if symbol in ("P 1", "C 1", "P 1 "):
+        return symbol
+    blickrichtungen = symbol.split(" ")
+    blickrichtungen_new = []
+    for br in blickrichtungen:
+        if br != "1":
+            blickrichtungen_new.append(br + " ")
+    return "".join(blickrichtungen_new)
+
+
+new_symm_data = {}
+for k, v in SYMM_DATA["space_group_encoding"].items():
+    if k.endswith("H"):
+        new_symm_data[k.removesuffix("H")] = v
+    elif k == "I2_12_121":
+        new_symm_data["I2_12_12_1"] = v
+    elif k == "P2_12_121":
+        new_symm_data["P2_12_12_1"] = v
+    else:
+        new_symm_data[k] = v
+
+SYMM_DATA["space_group_encoding"] = new_symm_data
+
+for spg_idx, spg in enumerate(SYMM_OPS):
+    if "(" in spg["hermann_mauguin"]:
+        SYMM_OPS[spg_idx]["hermann_mauguin"] = spg["hermann_mauguin"].split("(")[0]
+
+    short_h_m = remove_identity_from_full_hermann_mauguin(SYMM_OPS[spg_idx]["hermann_mauguin"])
+    SYMM_OPS[spg_idx]["short_h_m"] = convert_symmops_to_sg_encoding(short_h_m)
+    SYMM_OPS[spg_idx]["hermann_mauguin_u"] = convert_symmops_to_sg_encoding(spg["hermann_mauguin"])
+
+for spg_idx, spg in enumerate(SYMM_OPS):
+    try:
+        pg = PointGroup.from_space_group(spg["short_h_m"])
+    except AssertionError as e:
+        print(spg, str(e))
+        sys.exit(1)
+    SYMM_OPS[spg_idx]["point_group"] = pg.symbol
+
+dumpfn(SYMM_DATA, "../src/pymatgen/symmetry/symm_data.json")
+dumpfn(SYMM_OPS, "../src/pymatgen/symmetry/symm_ops.json")
diff --git a/docs/compatibility.md b/docs/compatibility.md
index 61bdee2354c..115ed7ebe7e 100644
--- a/docs/compatibility.md
+++ b/docs/compatibility.md
@@ -67,6 +67,24 @@ Windows and Linux.
 
 ## Recent Breaking Changes
 
+### v2024.?.?
+
+The `symbol` attribute of `SpaceGroup` now always refers to its Hermann-Mauguin symbol
+(see [#3859](https://github.com/materialsproject/pymatgen/pull/3859)). In order to replace
+the old symbol, run
+
+```py
+from pymatgen.symmetry.groups import SpaceGroup
+
+try:
+    new_symbol = SpaceGroup(old_symbol).symbol
+except ValueError:
+    if old_symbol in ["P2_12_121", "I2_12_121"]:
+        new_symbol = SpaceGroup(old_symbol[:-1]+"_1").symbol
+    else:
+        new_symbol = SpaceGroup(old_symbol[:-1]).symbol
+```
+
 ### v2024.5.31
 
 * Update VASP sets to transition `atomate2` to use `pymatgen` input sets exclusively by @esoteric-ephemera in [#3835](https://github.com/materialsproject/pymatgen/pull/3835)
diff --git a/src/pymatgen/symmetry/groups.py b/src/pymatgen/symmetry/groups.py
index a0c3e79ab87..fab21815d5e 100644
--- a/src/pymatgen/symmetry/groups.py
+++ b/src/pymatgen/symmetry/groups.py
@@ -112,6 +112,7 @@ class PointGroup(SymmetryGroup):
 
     def __init__(self, int_symbol: str) -> None:
         """Initialize a Point Group from its international symbol.
+        Please note that only the 32 crystal classes are supported right now.
 
         Args:
             int_symbol (str): International or Hermann-Mauguin Symbol.
@@ -165,6 +166,54 @@ def get_orbit(self, p: ArrayLike, tol: float = 1e-5) -> list[np.ndarray]:
                 orbit.append(pp)
         return orbit
 
+    @classmethod
+    def from_space_group(cls, sg_symbol: str) -> PointGroup:
+        """Instantiate one of the 32 crystal classes from a space group symbol in
+        Hermann Mauguin notation (int symbol or full symbol).
+
+        Args:
+            sg_symbol: space group symbol in Hermann Mauguin notation.
+
+        Raises:
+            AssertionError if a valid crystal class cannot be created
+        Returns:
+            crystal class in Hermann-Mauguin notation.
+        """
+        abbrev_map = {
+            "2/m2/m2/m": "mmm",
+            "4/m2/m2/m": "4/mmm",
+            "-32/m": "-3m",
+            "6/m2/m2/m": "6/mmm",
+            "2/m-3": "m-3",
+            "4/m-32/m": "m-3m",
+        }
+        non_standard_map = {
+            "m2m": "mm2",
+            "2mm": "mm2",
+            "-4m2": "-42m",  # technically not non-standard
+            "-62m": "-6m2",  # technically not non-standard
+        }
+        symbol = re.sub(r" ", "", sg_symbol)
+
+        symm_ops = loadfn(os.path.join(os.path.dirname(__file__), "symm_ops.json"))  # get short symbol if possible
+        for spg in symm_ops:
+            if symbol in [spg["hermann_mauguin"], spg["universal_h_m"], spg["hermann_mauguin_u"]]:
+                symbol = spg["short_h_m"]
+
+        assert symbol[0].isupper(), f"Invalid sg_symbol {sg_symbol}"
+        assert not symbol[1:].isupper(), f"Invalid sg_symbol {sg_symbol}"
+
+        symbol = symbol[1:]  # Remove centering
+        symbol = symbol.translate(str.maketrans("abcden", "mmmmmm"))  # Remove translation from glide planes
+        symbol = re.sub(r"_.", "", symbol)  # Remove translation from screw axes
+        symbol = abbrev_map.get(symbol, symbol)
+        symbol = non_standard_map.get(symbol, symbol)
+
+        assert (
+            symbol in SYMM_DATA["point_group_encoding"]
+        ), f"Could not create a valid crystal class ({symbol}) from sg_symbol {sg_symbol}"
+        return cls(symbol)
+
 
 @cached_class
 class SpaceGroup(SymmetryGroup):
@@ -194,7 +243,7 @@ class SpaceGroup(SymmetryGroup):
         v["full_symbol"]: k for k, v in SYMM_DATA["space_group_encoding"].items()
     }
 
-    def __init__(self, int_symbol: str) -> None:
+    def __init__(self, int_symbol: str, hexagonal: bool = True) -> None:
         """Initialize a Space Group from its full or abbreviated international
         symbol. Only standard settings are supported.
 
@@ -209,9 +258,26 @@ def __init__(self, int_symbol: str) -> None:
                 possible settings for a spacegroup, use the get_settings()
                 classmethod. Alternative origin choices can be indicated by a
                 translation vector, e.g. 'Fm-3m(a-1/4,b-1/4,c-1/4)'.
+            hexagonal (bool): For rhombohedral groups, whether to handle as in
+                hexagonal setting (default) or rhombohedral setting.
+                If the int_symbol of a rhombohedral spacegroup is given with the
+                setting ("(:)H"/"(:)R"), this parameter is overwritten accordingly
+                (please note that the setting is not contained in the symbol
+                attribute anymore).
         """
         from pymatgen.core.operations import SymmOp
 
+        if int_symbol.endswith("H"):
+            self.hexagonal = True
+            if not int_symbol.endswith(":H"):
+                int_symbol = int_symbol[:-1] + ":H"
+        elif int_symbol.endswith("R"):
+            self.hexagonal = False
+            if not int_symbol.endswith(":R"):
+                int_symbol = int_symbol[:-1] + ":R"
+        else:
+            self.hexagonal = hexagonal
+
         int_symbol = re.sub(r" ", "", int_symbol)
         if int_symbol in SpaceGroup.abbrev_sg_mapping:
             int_symbol = SpaceGroup.abbrev_sg_mapping[int_symbol]
@@ -221,15 +287,22 @@ def __init__(self, int_symbol: str) -> None:
         self._symmetry_ops: set[SymmOp] | None
 
         for spg in SpaceGroup.SYMM_OPS:
-            if int_symbol in [spg["hermann_mauguin"], spg["universal_h_m"]]:
+            if int_symbol in [spg["hermann_mauguin"], spg["universal_h_m"], spg["hermann_mauguin_u"]]:
                 ops = [SymmOp.from_xyz_str(s) for s in spg["symops"]]
-                self.symbol = re.sub(r":", "", re.sub(r" ", "", spg["universal_h_m"]))
+                self.symbol = spg["hermann_mauguin_u"]
                 if int_symbol in SpaceGroup.sg_encoding:
                     self.full_symbol = SpaceGroup.sg_encoding[int_symbol]["full_symbol"]
                     self.point_group = SpaceGroup.sg_encoding[int_symbol]["point_group"]
+                elif self.symbol in SpaceGroup.sg_encoding:
+                    self.full_symbol = SpaceGroup.sg_encoding[self.symbol]["full_symbol"]
+                    self.point_group = SpaceGroup.sg_encoding[self.symbol]["point_group"]
                 else:
-                    self.full_symbol = re.sub(r" ", "", spg["universal_h_m"])
-                    self.point_group = spg["schoenflies"]
+                    self.full_symbol = spg["hermann_mauguin_u"]
+                    warnings.warn(
+                        f"Full symbol not available, falling back to short Hermann Mauguin symbol "
+                        f"{self.symbol} instead"
+                    )
+                    self.point_group = spg["point_group"]
                 self.int_number = spg["number"]
                 self.order = len(ops)
                 self._symmetry_ops = {*ops}
@@ -399,7 +472,7 @@ def check(param, ref, tolerance):
         if crys_system == "hexagonal" or (
             crys_system == "trigonal"
             and (
-                self.symbol.endswith("H")
+                self.hexagonal
                 or self.int_number
                 in [143, 144, 145, 147, 149, 150, 151, 152, 153, 154, 156, 157, 158, 159, 162, 163, 164, 165]
             )
@@ -531,7 +604,8 @@ def sg_symbol_from_int_number(int_number: int, hexagonal: bool = True) -> str:
             hexagonal setting (default) or rhombohedral setting.
 
     Returns:
-        str: Spacegroup symbol
+        str: Spacegroup symbol / Space group symbol + "H" if group is
+            rhombohedral and hexagonal=True
     """
     syms = []
     for n, v in SYMM_DATA["space_group_encoding"].items():
diff --git a/src/pymatgen/symmetry/symm_data.json b/src/pymatgen/symmetry/symm_data.json
index 067fcfe61fe..c2fd78a702a 100644
--- a/src/pymatgen/symmetry/symm_data.json
+++ b/src/pymatgen/symmetry/symm_data.json
@@ -1 +1 @@
-{"abbreviated_spacegroup_symbols": {"C2": "C121", "C2/c": "C12/c1", "C2/m": "C12/m1", "Cc": "C1c1", "Cm": "C1m1", "P2": "P121", "P2/c": "P12/c1", "P2/m": "P12/m1", "P2_1": "P12_11", "P2_1/c": "P12_1/c1", "P2_1/m": "P12_1/m1", "Pc": "P1c1", "Pm": "P1m1"}, "generator_matrices": {"a": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], "b": [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], "c": [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], "d": [[0, 0, 1], [1, 0, 0], [0, 1, 0]], "e": [[0, 1, 0], [1, 0, 0], [0, 0, -1]], "f": [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], "g": [[0, -1, 0], [1, 0, 0], [0, 0, 1]], "h": [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], "i": [[1, 0, 0], [0, 1, 0], [0, 0, -1]], "j": [[1, 0, 0], [0, -1, 0], [0, 0, 1]], "k": [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], "l": [[0, 1, 0], [1, 0, 0], [0, 0, 1]], "m": [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], "n": [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}, "maximal_subgroups": {"1": [1], "2": [1, 2], "3": [1, 3, 4, 5], "4": [1, 4], "5": [1, 3, 4, 5], "6": [1, 6, 7, 8], "7": [1, 7, 9], "8": [1, 6, 7, 8, 9], "9": [1, 7, 9], "10": [2, 3, 6, 10, 11, 12, 13], "11": [2, 4, 6, 11, 14], "12": [2, 5, 8, 10, 11, 12, 13, 14, 15], "13": [2, 3, 7, 13, 14, 15], "14": [2, 4, 7, 14], "15": [2, 5, 9, 13, 14, 15], "16": [3, 16, 17, 21, 22], "17": [3, 4, 17, 18, 20], "18": [3, 4, 18, 19], "19": [4, 19], "20": [4, 5, 17, 18, 19, 20], "21": [3, 5, 16, 17, 18, 20, 21, 23, 24], "22": [5, 20, 21, 22], "23": [5, 16, 18, 23], "24": [5, 17, 19, 24], "25": [3, 6, 25, 26, 27, 28, 35, 38, 39, 42], "26": [4, 6, 7, 26, 29, 31, 36], "27": [3, 7, 27, 30, 37], "28": [3, 6, 7, 28, 29, 30, 31, 32, 40, 41], "29": [4, 7, 29, 33], "30": [3, 7, 30, 34], "31": [4, 6, 7, 31, 33], "32": [3, 7, 32, 33, 34], "33": [4, 7, 33], "34": [3, 7, 34, 43], "35": [3, 8, 25, 28, 32, 35, 36, 37, 44, 45, 46], "36": [4, 8, 9, 26, 29, 31, 33, 36], "37": [3, 9, 27, 30, 34, 37], "38": [5, 6, 8, 25, 26, 30, 31, 38, 40, 44, 46], "39": [5, 7, 8, 26, 27, 28, 29, 39, 41, 45, 46], "40": [5, 6, 9, 28, 31, 33, 34, 40], "41": [5, 7, 9, 29, 30, 32, 33, 41], "42": [5, 8, 35, 36, 37, 38, 39, 40, 41, 42], "43": [5, 9, 43], "44": [5, 8, 25, 31, 34, 44], "45": [5, 9, 27, 29, 32, 45], "46": [5, 8, 9, 26, 28, 30, 33, 46], "47": [10, 16, 25, 47, 49, 51, 65, 67, 69], "48": [13, 16, 34, 48, 70], "49": [10, 13, 16, 27, 28, 49, 50, 53, 54, 66, 68], "50": [13, 16, 30, 32, 48, 50, 52], "51": [10, 11, 13, 17, 25, 26, 28, 51, 53, 54, 55, 57, 59, 63, 64], "52": [13, 14, 17, 30, 33, 34, 52], "53": [10, 13, 14, 17, 28, 30, 31, 52, 53, 58, 60], "54": [13, 14, 17, 27, 29, 32, 52, 54, 56, 60], "55": [10, 14, 18, 26, 32, 55, 58, 62], "56": [13, 14, 18, 27, 33, 56], "57": [11, 13, 14, 18, 26, 28, 29, 57, 60, 61, 62], "58": [10, 14, 18, 31, 34, 58], "59": [11, 13, 18, 25, 31, 56, 59, 62], "60": [13, 14, 18, 29, 30, 33, 60], "61": [14, 19, 29, 61], "62": [11, 14, 19, 26, 31, 33, 62], "63": [11, 12, 15, 20, 36, 38, 40, 51, 52, 57, 58, 59, 60, 62, 63], "64": [12, 14, 15, 20, 36, 39, 41, 53, 54, 55, 56, 57, 60, 61, 62, 64], "65": [10, 12, 21, 35, 38, 47, 50, 51, 53, 55, 59, 63, 65, 66, 71, 72, 74], "66": [10, 15, 21, 37, 40, 48, 49, 52, 53, 56, 58, 66], "67": [12, 13, 21, 35, 39, 49, 51, 54, 57, 64, 67, 68, 72, 73, 74], "68": [13, 15, 21, 37, 41, 50, 52, 54, 60, 68], "69": [12, 22, 42, 63, 64, 65, 66, 67, 68, 69], "70": [15, 22, 43, 70], "71": [12, 23, 44, 47, 48, 58, 59, 71], "72": [12, 15, 23, 45, 46, 49, 50, 55, 56, 57, 60, 72], "73": [15, 24, 45, 54, 61, 73], "74": [12, 15, 24, 44, 46, 51, 52, 53, 62, 74], "75": [3, 75, 77, 79], "76": [4, 76, 78], "77": [3, 76, 77, 78, 80], "78": [4, 76, 78], "79": [5, 75, 77, 79], "80": [5, 76, 78, 80], "81": [3, 81, 82], "82": [5, 81, 82], "83": [10, 75, 81, 83, 84, 85, 87], "84": [10, 77, 81, 84, 86], "85": [13, 75, 81, 85, 86], "86": [13, 77, 81, 86, 88], "87": [12, 79, 82, 83, 84, 85, 86, 87], "88": [15, 80, 82, 88], "89": [16, 21, 75, 89, 90, 93, 97], "90": [18, 21, 75, 90, 94], "91": [17, 20, 76, 91, 92, 95], "92": [19, 20, 76, 92, 96], "93": [16, 21, 77, 91, 93, 94, 95, 98], "94": [18, 21, 77, 92, 94, 96], "95": [17, 20, 78, 91, 95, 96], "96": [19, 20, 78, 92, 96], "97": [22, 23, 79, 89, 90, 93, 94, 97], "98": [22, 24, 80, 91, 92, 95, 96, 98], "99": [25, 35, 75, 99, 100, 101, 103, 105, 107, 108], "100": [32, 35, 75, 100, 102, 104, 106], "101": [27, 35, 77, 101, 105, 106], "102": [34, 35, 77, 102, 109, 110], "103": [27, 37, 75, 103, 104], "104": [34, 37, 75, 104], "105": [25, 37, 77, 101, 102, 105], "106": [32, 37, 77, 106], "107": [42, 44, 79, 99, 102, 104, 105, 107], "108": [42, 45, 79, 100, 101, 103, 106, 108], "109": [43, 44, 80, 109], "110": [43, 45, 80, 110], "111": [16, 35, 81, 111, 112, 115, 117, 119, 120], "112": [16, 37, 81, 112, 116, 118], "113": [18, 35, 81, 113, 114], "114": [18, 37, 81, 114], "115": [21, 25, 81, 111, 113, 115, 116, 121], "116": [21, 27, 81, 112, 114, 116], "117": [21, 32, 81, 117, 118], "118": [21, 34, 81, 118, 122], "119": [22, 44, 82, 115, 118, 119], "120": [22, 45, 82, 116, 117, 120], "121": [23, 42, 82, 111, 112, 113, 114, 121], "122": [24, 43, 82, 122], "123": [47, 65, 83, 89, 99, 111, 115, 123, 124, 125, 127, 129, 131, 132, 139, 140], "124": [49, 66, 83, 89, 103, 112, 116, 124, 126, 128, 130], "125": [50, 67, 85, 89, 100, 111, 117, 125, 126, 133, 134], "126": [48, 68, 85, 89, 104, 112, 118, 126], "127": [55, 65, 83, 90, 100, 113, 117, 127, 128, 135, 136], "128": [58, 66, 83, 90, 104, 114, 118, 128], "129": [59, 67, 85, 90, 99, 113, 115, 129, 130, 137, 138], "130": [56, 68, 85, 90, 103, 114, 116, 130], "131": [47, 66, 84, 93, 105, 112, 115, 131, 132, 134, 136, 138], "132": [49, 65, 84, 93, 101, 111, 116, 131, 132, 133, 135, 137], "133": [50, 68, 86, 93, 106, 112, 117, 133], "134": [48, 67, 86, 93, 102, 111, 118, 134, 141, 142], "135": [55, 66, 84, 94, 106, 114, 117, 135], "136": [58, 65, 84, 94, 102, 113, 118, 136], "137": [59, 68, 86, 94, 105, 114, 115, 137], "138": [56, 67, 86, 94, 101, 113, 116, 138], "139": [69, 71, 87, 97, 107, 119, 121, 123, 126, 128, 129, 131, 134, 136, 137, 139], "140": [69, 72, 87, 97, 108, 120, 121, 124, 125, 127, 130, 132, 133, 135, 138, 140], "141": [70, 74, 88, 98, 109, 119, 122, 141], "142": [70, 73, 88, 98, 110, 120, 122, 142], "143": [1, 143, 144, 145, 146], "144": [1, 144, 145], "145": [1, 144, 145], "146": [1, 143, 144, 145, 146], "147": [2, 143, 147, 148], "148": [2, 146, 147, 148], "149": [5, 143, 149, 150, 151, 153, 155], "150": [5, 143, 149, 150, 152, 154], "151": [5, 144, 151, 152, 153], "152": [5, 144, 151, 152, 154], "153": [5, 145, 151, 153, 154], "154": [5, 145, 152, 153, 154], "155": [5, 146, 150, 152, 154, 155], "156": [8, 143, 156, 157, 158], "157": [8, 143, 156, 157, 159, 160], "158": [9, 143, 158, 159], "159": [9, 143, 158, 159, 161], "160": [8, 146, 156, 160, 161], "161": [9, 146, 158, 161], "162": [12, 147, 149, 157, 162, 163, 164, 166], "163": [15, 147, 149, 159, 163, 165, 167], "164": [12, 147, 150, 156, 162, 164, 165], "165": [15, 147, 150, 158, 163, 165], "166": [12, 148, 155, 160, 164, 166, 167], "167": [15, 148, 155, 161, 165, 167], "168": [3, 143, 168, 171, 172, 173], "169": [4, 144, 169, 170], "170": [4, 145, 169, 170], "171": [3, 145, 169, 171, 172], "172": [3, 144, 170, 171, 172], "173": [4, 143, 169, 170, 173], "174": [6, 143, 174], "175": [10, 147, 168, 174, 175, 176], "176": [11, 147, 173, 174, 176], "177": [21, 149, 150, 168, 177, 180, 181, 182], "178": [20, 151, 152, 169, 178, 179], "179": [20, 153, 154, 170, 178, 179], "180": [21, 153, 154, 171, 178, 180, 181], "181": [21, 151, 152, 172, 179, 180, 181], "182": [20, 149, 150, 173, 178, 179, 182], "183": [35, 156, 157, 168, 183, 184, 185, 186], "184": [37, 158, 159, 168, 184], "185": [36, 157, 158, 173, 185, 186], "186": [36, 156, 159, 173, 185, 186], "187": [38, 149, 156, 174, 187, 188, 189], "188": [40, 149, 158, 174, 188, 190], "189": [38, 150, 157, 174, 187, 189, 190], "190": [40, 150, 159, 174, 188, 190], "191": [65, 162, 164, 175, 177, 183, 187, 189, 191, 192, 193, 194], "192": [66, 163, 165, 175, 177, 184, 188, 190, 192], "193": [63, 162, 165, 176, 182, 185, 188, 189, 193, 194], "194": [63, 163, 164, 176, 182, 186, 187, 190, 193, 194], "195": [16, 146, 196, 197, 199], "196": [22, 146, 195, 198], "197": [23, 146, 195], "198": [19, 146], "199": [24, 146, 198], "200": [47, 148, 195, 202, 204, 206], "201": [48, 148, 195, 203], "202": [69, 148, 196, 200, 201, 205], "203": [70, 148, 196], "204": [71, 148, 197, 200, 201], "205": [61, 148, 198], "206": [73, 148, 199, 205], "207": [89, 155, 195, 209, 211], "208": [93, 155, 195, 210, 214], "209": [97, 155, 196, 207, 208], "210": [98, 155, 196, 212, 213], "211": [97, 155, 197, 207, 208], "212": [96, 155, 198], "213": [92, 155, 198], "214": [98, 155, 199, 212, 213], "215": [111, 160, 195, 216, 217, 219], "216": [119, 160, 196, 215], "217": [121, 160, 197, 215, 218], "218": [112, 161, 195, 220], "219": [120, 161, 196, 218], "220": [122, 161, 199], "221": [123, 166, 200, 207, 215, 225, 226, 229], "222": [126, 167, 201, 207, 218], "223": [131, 167, 200, 208, 218, 230], "224": [134, 166, 201, 208, 215, 227, 228], "225": [139, 166, 202, 209, 216, 221, 224], "226": [140, 167, 202, 209, 219, 222, 223], "227": [141, 166, 203, 210, 216], "228": [142, 167, 203, 210, 219], "229": [139, 166, 204, 211, 217, 221, 222, 223, 224], "230": [142, 167, 206, 214, 220]}, "point_group_encoding": {"-1": "h", "-3": "hn", "-3m": "fhn", "-4": "m", "-42m": "cm", "-43m": "dml", "-6": "in", "-6m2": "ikn", "1": "a", "2": "c", "2/m": "ch", "222": "bc", "23": "cd", "3": "n", "32": "en", "3m": "kn", "4": "g", "4/m": "gh", "4/mmm": "cgh", "422": "cg", "432": "dg", "4mm": "gj", "6": "bn", "6/m": "bhn", "6/mmm": "benh", "622": "ben", "6mm": "bkn", "m": "j", "m-3": "cdh", "m-3m": "dghl", "mm2": "bj", "mmm": "bch"}, "space_group_encoding": {"Aba2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aea2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Abm2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aem2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Ama2": {"enc": "03aODDbOOOjDOO0", "full_symbol": "Ama2", "int_number": 40, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Amm2": {"enc": "03aODDbOOOjOOO0", "full_symbol": "Amm2", "int_number": 38, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "C12/c1": {"enc": "12aDDOcOOD0", "full_symbol": "C12/c1", "int_number": 15, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C12/m1": {"enc": "12aDDOcOOO0", "full_symbol": "C12/m1", "int_number": 12, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C121": {"enc": "02aDDOcOOO0", "full_symbol": "C121", "int_number": 5, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "2"}, "C1c1": {"enc": "02aDDOjOOD0", "full_symbol": "C1c1", "int_number": 9, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C1m1": {"enc": "02aDDOjOOO0", "full_symbol": "C1m1", "int_number": 8, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C222": {"enc": "03aDDObOOOcOOO0", "full_symbol": "C222", "int_number": 21, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "C222_1": {"enc": "03aDDObOODcOOD0", "full_symbol": "C222_1", "int_number": 20, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "Ccc2": {"enc": "03aDDObOOOjOOD0", "full_symbol": "Ccc2", "int_number": 37, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Ccca": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Ccce": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cccm": {"enc": "13aDDObOOOcOOD0", "full_symbol": "C2/c2/c2/m", "int_number": 66, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmc2_1": {"enc": "03aDDObOODjOOD0", "full_symbol": "Cmc2_1", "int_number": 36, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmce": {"enc": "13aDDObODDcODD0", "full_symbol": "C2/m2/c2_1/e", "int_number": 64, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmcm": {"enc": "13aDDObOODcOOD0", "full_symbol": "C2/m2/c2_1/m", "int_number": 63, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmm2": {"enc": "03aDDObOOOjOOO0", "full_symbol": "Cmm2", "int_number": 35, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmma": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmme": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmmm": {"enc": "13aDDObOOOcOOO0", "full_symbol": "C2/m2/m2/m", "int_number": 65, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "F-43c": {"enc": "06aODDaDODbOOOcOOOdOOOlDDD0", "full_symbol": "F-43c", "int_number": 219, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F-43m": {"enc": "06aODDaDODbOOOcOOOdOOOlOOO0", "full_symbol": "F-43m", "int_number": 216, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F222": {"enc": "04aODDaDODbOOOcOOO0", "full_symbol": "F222", "int_number": 22, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "222"}, "F23": {"enc": "05aODDaDODbOOOcOOOdOOO0", "full_symbol": "F23", "int_number": 196, "order": 48, "patterson_symmetry": "Fm-3", "point_group": "23"}, "F432": {"enc": "06aODDaDODbOOOcOOOdOOOeOOO0", "full_symbol": "F432", "int_number": 209, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "F4_132": {"enc": "06aODDaDODbODDcDDOdOOOeFBF0", "full_symbol": "F4_132", "int_number": 210, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "Fd-3": {"enc": "06aODDaDODbOOOcOOOdOOOhBBB1ZZZ", "full_symbol": "F2/d-3", "int_number": 203, "order": 96, "patterson_symmetry": "Fm-3", "point_group": "m-3"}, "Fd-3c": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX", "full_symbol": "F4_1/d-32/c", "int_number": 228, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fd-3m": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ", "full_symbol": "F4_1/d-32/m", "int_number": 227, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fdd2": {"enc": "04aODDaDODbOOOjBBB0", "full_symbol": "Fdd2", "int_number": 43, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "mm2"}, "Fddd": {"enc": "05aODDaDODbOOOcOOOhBBB1ZZZ", "full_symbol": "F2/d2/d2/d", "int_number": 70, "order": 32, "patterson_symmetry": "Fmmm", "point_group": "mmm"}, "Fm-3": {"enc": "15aODDaDODbOOOcOOOdOOO0", "full_symbol": "F2/m-3", "int_number": 202, "order": 96, "patterson_symmetry": "Fm-3", "point_group": "m-3"}, "Fm-3c": {"enc": "16aODDaDODbOOOcOOOdOOOeDDD0", "full_symbol": "F4/m-32/c", "int_number": 226, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fm-3m": {"enc": "16aODDaDODbOOOcOOOdOOOeOOO0", "full_symbol": "F4/m-32/m", "int_number": 225, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fmm2": {"enc": "04aODDaDODbOOOjOOO0", "full_symbol": "Fmm2", "int_number": 42, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "mm2"}, "Fmmm": {"enc": "14aODDaDODbOOOcOOO0", "full_symbol": "F2/m2/m2/m", "int_number": 69, "order": 32, "patterson_symmetry": "Fmmm", "point_group": "mmm"}, "I-4": {"enc": "03aDDDbOOOmOOO0", "full_symbol": "I-4", "int_number": 82, "order": 8, "patterson_symmetry": "I4/m", "point_group": "-4"}, "I-42d": {"enc": "04aDDDbOOOmOOOcDOF0", "full_symbol": "I-42d", "int_number": 122, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-42m"}, "I-42m": {"enc": "04aDDDbOOOmOOOcOOO0", "full_symbol": "I-42m", "int_number": 121, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-42m"}, "I-43d": {"enc": "05aDDDbDODcODDdOOOlBBB0", "full_symbol": "I-43d", "int_number": 220, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "-43m"}, "I-43m": {"enc": "05aDDDbOOOcOOOdOOOlOOO0", "full_symbol": "I-43m", "int_number": 217, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "-43m"}, "I-4c2": {"enc": "04aDDDbOOOmOOOjOOD0", "full_symbol": "I-4c2", "int_number": 120, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-4m2"}, "I-4m2": {"enc": "04aDDDbOOOmOOOjOOO0", "full_symbol": "I-4m2", "int_number": 119, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-4m2"}, "I222": {"enc": "03aDDDbOOOcOOO0", "full_symbol": "I222", "int_number": 23, "order": 8, "patterson_symmetry": "Immm", "point_group": "222"}, "I23": {"enc": "04aDDDbOOOcOOOdOOO0", "full_symbol": "I23", "int_number": 197, "order": 24, "patterson_symmetry": "Im-3", "point_group": "23"}, "I2_12_121": {"enc": "03aDDDbDODcODD0", "full_symbol": "I2_12_12_1", "int_number": 24, "order": 8, "patterson_symmetry": "Immm", "point_group": "222"}, "I2_13": {"enc": "04aDDDbDODcODDdOOO0", "full_symbol": "I2_13", "int_number": 199, "order": 24, "patterson_symmetry": "Im-3", "point_group": "23"}, "I4": {"enc": "03aDDDbOOOgOOO0", "full_symbol": "I4", "int_number": 79, "order": 8, "patterson_symmetry": "I4/m", "point_group": "4"}, "I4/m": {"enc": "13aDDDbOOOgOOO0", "full_symbol": "I4/m", "int_number": 87, "order": 16, "patterson_symmetry": "I4/m", "point_group": "4/m"}, "I4/mcm": {"enc": "14aDDDbOOOgOOOcOOD0", "full_symbol": "I4/m2/c2/m", "int_number": 140, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4/mmm": {"enc": "14aDDDbOOOgOOOcOOO0", "full_symbol": "I4/m2/m2/m", "int_number": 139, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I422": {"enc": "04aDDDbOOOgOOOcOOO0", "full_symbol": "I422", "int_number": 97, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "422"}, "I432": {"enc": "05aDDDbOOOcOOOdOOOeOOO0", "full_symbol": "I432", "int_number": 211, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "432"}, "I4_1": {"enc": "03aDDDbDDDgODB0", "full_symbol": "I4_1", "int_number": 80, "order": 8, "patterson_symmetry": "I4/m", "point_group": "4"}, "I4_1/a": {"enc": "04aDDDbDDDgODBhODB1OYZ", "full_symbol": "I4_1/a", "int_number": 88, "order": 16, "patterson_symmetry": "I4/m", "point_group": "4/m"}, "I4_1/acd": {"enc": "05aDDDbDDDgODBcDOBhODB1OBZ", "full_symbol": "I4_1/a2/c2/d", "int_number": 142, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4_1/amd": {"enc": "05aDDDbDDDgODBcDOFhODB1OBZ", "full_symbol": "I4_1/a2/m2/d", "int_number": 141, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4_122": {"enc": "04aDDDbDDDgODBcDOF0", "full_symbol": "I4_122", "int_number": 98, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "422"}, "I4_132": {"enc": "05aDDDbDODcODDdOOOeFBB0", "full_symbol": "I4_132", "int_number": 214, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "432"}, "I4_1cd": {"enc": "04aDDDbDDDgODBjOOD0", "full_symbol": "I4_1cd", "int_number": 110, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4_1md": {"enc": "04aDDDbDDDgODBjOOO0", "full_symbol": "I4_1md", "int_number": 109, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4cm": {"enc": "04aDDDbOOOgOOOjOOD0", "full_symbol": "I4cm", "int_number": 108, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4mm": {"enc": "04aDDDbOOOgOOOjOOO0", "full_symbol": "I4mm", "int_number": 107, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "Ia-3": {"enc": "14aDDDbDODcODDdOOO0", "full_symbol": "I2_1/a-3", "int_number": 206, "order": 48, "patterson_symmetry": "Im-3", "point_group": "m-3"}, "Ia-3d": {"enc": "15aDDDbDODcODDdOOOeFBB0", "full_symbol": "I4_1/a-32/d", "int_number": 230, "order": 96, "patterson_symmetry": "Im-3m", "point_group": "m-3m"}, "Iba2": {"enc": "03aDDDbOOOjDDO0", "full_symbol": "Iba2", "int_number": 45, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Ibam": {"enc": "13aDDDbOOOcDDO0", "full_symbol": "I2/b2/a2/m", "int_number": 72, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Ibca": {"enc": "13aDDDbDODcODD0", "full_symbol": "I2_1/b2_1/c2_1/a", "int_number": 73, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Im-3": {"enc": "14aDDDbOOOcOOOdOOO0", "full_symbol": "I2/m-3", "int_number": 204, "order": 48, "patterson_symmetry": "Im-3", "point_group": "m-3"}, "Im-3m": {"enc": "15aDDDbOOOcOOOdOOOeOOO0", "full_symbol": "I4/m-32/m", "int_number": 229, "order": 96, "patterson_symmetry": "Im-3m", "point_group": "m-3m"}, "Ima2": {"enc": "03aDDDbOOOjDOO0", "full_symbol": "Ima2", "int_number": 46, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Imm2": {"enc": "03aDDDbOOOjOOO0", "full_symbol": "Imm2", "int_number": 44, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Imma": {"enc": "13aDDDbODOcODO0", "full_symbol": "I2_1/m2_1/m2_1/a", "int_number": 74, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Immm": {"enc": "13aDDDbOOOcOOO0", "full_symbol": "I2/m2/m2/m", "int_number": 71, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "P-1": {"enc": "100", "full_symbol": "P-1", "int_number": 2, "order": 2, "patterson_symmetry": "P-1", "point_group": "-1"}, "P-3": {"enc": "11nOOO0", "full_symbol": "P-3", "int_number": 147, "order": 6, "patterson_symmetry": "P-3", "point_group": "-3"}, "P-31c": {"enc": "12nOOOfOOD0", "full_symbol": "P-312/c", "int_number": 163, "order": 12, "patterson_symmetry": "P-31m", "point_group": "-31m"}, "P-31m": {"enc": "12nOOOfOOO0", "full_symbol": "P-312/m", "int_number": 162, "order": 12, "patterson_symmetry": "P-31m", "point_group": "-31m"}, "P-3c1": {"enc": "12nOOOeOOD0", "full_symbol": "P-32/c1", "int_number": 165, "order": 12, "patterson_symmetry": "P-3m1", "point_group": "-3m1"}, "P-3m1": {"enc": "12nOOOeOOO0", "full_symbol": "P-32/m1", "int_number": 164, "order": 12, "patterson_symmetry": "P-3m1", "point_group": "-3m1"}, "P-4": {"enc": "02bOOOmOOO0", "full_symbol": "P-4", "int_number": 81, "order": 4, "patterson_symmetry": "P4/m", "point_group": "-4"}, "P-42_1c": {"enc": "03bOOOmOOOcDDD0", "full_symbol": "P-42_1c", "int_number": 114, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42_1m": {"enc": "03bOOOmOOOcDDO0", "full_symbol": "P-42_1m", "int_number": 113, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42c": {"enc": "03bOOOmOOOcOOD0", "full_symbol": "P-42c", "int_number": 112, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42m": {"enc": "03bOOOmOOOcOOO0", "full_symbol": "P-42m", "int_number": 111, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-43m": {"enc": "04bOOOcOOOdOOOlOOO0", "full_symbol": "P-43m", "int_number": 215, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "-43m"}, "P-43n": {"enc": "04bOOOcOOOdOOOlDDD0", "full_symbol": "P-43n", "int_number": 218, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "-43m"}, "P-4b2": {"enc": "03bOOOmOOOjDDO0", "full_symbol": "P-4b2", "int_number": 117, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4c2": {"enc": "03bOOOmOOOjOOD0", "full_symbol": "P-4c2", "int_number": 116, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4m2": {"enc": "03bOOOmOOOjOOO0", "full_symbol": "P-4m2", "int_number": 115, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4n2": {"enc": "03bOOOmOOOjDDD0", "full_symbol": "P-4n2", "int_number": 118, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-6": {"enc": "02nOOOiOOO0", "full_symbol": "P-6", "int_number": 174, "order": 6, "patterson_symmetry": "P6/m", "point_group": "-6"}, "P-62c": {"enc": "03nOOOiOODeOOO0", "full_symbol": "P-62c", "int_number": 190, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-62m"}, "P-62m": {"enc": "03nOOOiOOOeOOO0", "full_symbol": "P-62m", "int_number": 189, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-62m"}, "P-6c2": {"enc": "03nOOOiOODkOOD0", "full_symbol": "P-6c2", "int_number": 188, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-6m2"}, "P-6m2": {"enc": "03nOOOiOOOkOOO0", "full_symbol": "P-6m2", "int_number": 187, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-6m2"}, "P1": {"enc": "000", "full_symbol": "P1", "int_number": 1, "order": 1, "patterson_symmetry": "P-1", "point_group": "1"}, "P12/c1": {"enc": "11cOOD0", "full_symbol": "P12/c1", "int_number": 13, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12/m1": {"enc": "11cOOO0", "full_symbol": "P12/m1", "int_number": 10, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P121": {"enc": "01cOOO0", "full_symbol": "P121", "int_number": 3, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "2"}, "P12_1/c1": {"enc": "11cODD0", "full_symbol": "P12_1/c1", "int_number": 14, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12_1/m1": {"enc": "11cODO0", "full_symbol": "P12_1/m1", "int_number": 11, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12_11": {"enc": "01cODO0", "full_symbol": "P12_11", "int_number": 4, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "2"}, "P1c1": {"enc": "01jOOD0", "full_symbol": "P1c1", "int_number": 7, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "m"}, "P1m1": {"enc": "01jOOO0", "full_symbol": "P1m1", "int_number": 6, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "m"}, "P222": {"enc": "02bOOOcOOO0", "full_symbol": "P222", "int_number": 16, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P222_1": {"enc": "02bOODcOOD0", "full_symbol": "P222_1", "int_number": 17, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P23": {"enc": "03bOOOcOOOdOOO0", "full_symbol": "P23", "int_number": 195, "order": 12, "patterson_symmetry": "Pm-3", "point_group": "23"}, "P2_12_12": {"enc": "02bOOOcDDO0", "full_symbol": "P2_12_12", "int_number": 18, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P2_12_121": {"enc": "02bDODcODD0", "full_symbol": "P2_12_12_1", "int_number": 19, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P2_13": {"enc": "03bDODcODDdOOO0", "full_symbol": "P2_13", "int_number": 198, "order": 12, "patterson_symmetry": "Pm-3", "point_group": "23"}, "P3": {"enc": "01nOOO0", "full_symbol": "P3", "int_number": 143, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P312": {"enc": "02nOOOfOOO0", "full_symbol": "P312", "int_number": 149, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P31c": {"enc": "02nOOOlOOD0", "full_symbol": "P31c", "int_number": 159, "order": 6, "patterson_symmetry": "P-31m", "point_group": "31m"}, "P31m": {"enc": "02nOOOlOOO0", "full_symbol": "P31m", "int_number": 157, "order": 6, "patterson_symmetry": "P-31m", "point_group": "31m"}, "P321": {"enc": "02nOOOeOOO0", "full_symbol": "P321", "int_number": 150, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3_1": {"enc": "01nOOC0", "full_symbol": "P3_1", "int_number": 144, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P3_112": {"enc": "02nOOCfOOE0", "full_symbol": "P3_112", "int_number": 151, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P3_121": {"enc": "02nOOCeOOO0", "full_symbol": "P3_121", "int_number": 152, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3_2": {"enc": "01nOOE0", "full_symbol": "P3_2", "int_number": 145, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P3_212": {"enc": "02nOOEfOOC0", "full_symbol": "P3_212", "int_number": 153, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P3_221": {"enc": "02nOOEeOOO0", "full_symbol": "P3_221", "int_number": 154, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3c1": {"enc": "02nOOOkOOD0", "full_symbol": "P3c1", "int_number": 158, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "3m1"}, "P3m1": {"enc": "02nOOOkOOO0", "full_symbol": "P3m1", "int_number": 156, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "3m1"}, "P4": {"enc": "02bOOOgOOO0", "full_symbol": "P4", "int_number": 75, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4/m": {"enc": "12bOOOgOOO0", "full_symbol": "P4/m", "int_number": 83, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4/mbm": {"enc": "13bOOOgOOOcDDO0", "full_symbol": "P4/m2_1/b2/m", "int_number": 127, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mcc": {"enc": "13bOOOgOOOcOOD0", "full_symbol": "P4/m2/c2/c", "int_number": 124, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mmm": {"enc": "13bOOOgOOOcOOO0", "full_symbol": "P4/m2/m2/m", "int_number": 123, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mnc": {"enc": "13bOOOgOOOcDDD0", "full_symbol": "P4/m2_1/n2/c", "int_number": 128, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/n": {"enc": "03bOOOgDDOhDDO1YBO", "full_symbol": "P4/n", "int_number": 85, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4/nbm": {"enc": "04bOOOgOOOcOOOhDDO1YYO", "full_symbol": "P4/n2/b2/m", "int_number": 125, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/ncc": {"enc": "04bOOOgDDOcDDDhDDO1YBO", "full_symbol": "P4/n2_1/c2/c", "int_number": 130, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/nmm": {"enc": "04bOOOgDDOcDDOhDDO1YBO", "full_symbol": "P4/n2_1/m2/m", "int_number": 129, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/nnc": {"enc": "04bOOOgOOOcOOOhDDD1YYY", "full_symbol": "P4/n2/n2/c", "int_number": 126, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P422": {"enc": "03bOOOgOOOcOOO0", "full_symbol": "P422", "int_number": 89, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P42_12": {"enc": "03bOOOgDDOcDDO0", "full_symbol": "P42_12", "int_number": 90, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P432": {"enc": "04bOOOcOOOdOOOeOOO0", "full_symbol": "P432", "int_number": 207, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_1": {"enc": "02bOODgOOB0", "full_symbol": "P4_1", "int_number": 76, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_122": {"enc": "03bOODgOOBcOOO0", "full_symbol": "P4_122", "int_number": 91, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_12_12": {"enc": "03bOODgDDBcDDB0", "full_symbol": "P4_12_12", "int_number": 92, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_132": {"enc": "04bDODcODDdOOOeFBB0", "full_symbol": "P4_132", "int_number": 213, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_2": {"enc": "02bOOOgOOD0", "full_symbol": "P4_2", "int_number": 77, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_2/m": {"enc": "12bOOOgOOD0", "full_symbol": "P4_2/m", "int_number": 84, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4_2/mbc": {"enc": "13bOOOgOODcDDO0", "full_symbol": "P4_2/m2_1/b2/c", "int_number": 135, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mcm": {"enc": "13bOOOgOODcOOD0", "full_symbol": "P4_2/m2/c2/m", "int_number": 132, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mmc": {"enc": "13bOOOgOODcOOO0", "full_symbol": "P4_2/m2/m2/c", "int_number": 131, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mnm": {"enc": "13bOOOgDDDcDDD0", "full_symbol": "P4_2/m2_1/n2/m", "int_number": 136, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/n": {"enc": "03bOOOgDDDhDDD1YYY", "full_symbol": "P4_2/n", "int_number": 86, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4_2/nbc": {"enc": "04bOOOgDDDcOODhDDD1YBY", "full_symbol": "P4_2/n2/b2/c", "int_number": 133, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/ncm": {"enc": "04bOOOgDDDcDDOhDDD1YBY", "full_symbol": "P4_2/n2_1/c2/m", "int_number": 138, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/nmc": {"enc": "04bOOOgDDDcDDDhDDD1YBY", "full_symbol": "P4_2/n2_1/m2/c", "int_number": 137, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/nnm": {"enc": "04bOOOgDDDcOOOhDDD1YBY", "full_symbol": "P4_2/n2/n2/m", "int_number": 134, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_222": {"enc": "03bOOOgOODcOOO0", "full_symbol": "P4_222", "int_number": 93, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_22_12": {"enc": "03bOOOgDDDcDDD0", "full_symbol": "P4_22_12", "int_number": 94, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_232": {"enc": "04bOOOcOOOdOOOeDDD0", "full_symbol": "P4_232", "int_number": 208, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_2bc": {"enc": "03bOOOgOODjDDO0", "full_symbol": "P4_2bc", "int_number": 106, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2cm": {"enc": "03bOOOgOODjOOD0", "full_symbol": "P4_2cm", "int_number": 101, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2mc": {"enc": "03bOOOgOODjOOO0", "full_symbol": "P4_2mc", "int_number": 105, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2nm": {"enc": "03bOOOgDDDjDDD0", "full_symbol": "P4_2nm", "int_number": 102, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_3": {"enc": "02bOODgOOF0", "full_symbol": "P4_3", "int_number": 78, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_322": {"enc": "03bOODgOOFcOOO0", "full_symbol": "P4_322", "int_number": 95, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_32_12": {"enc": "03bOODgDDFcDDF0", "full_symbol": "P4_32_12", "int_number": 96, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_332": {"enc": "04bDODcODDdOOOeBFF0", "full_symbol": "P4_332", "int_number": 212, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4bm": {"enc": "03bOOOgOOOjDDO0", "full_symbol": "P4bm", "int_number": 100, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4cc": {"enc": "03bOOOgOOOjOOD0", "full_symbol": "P4cc", "int_number": 103, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4mm": {"enc": "03bOOOgOOOjOOO0", "full_symbol": "P4mm", "int_number": 99, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4nc": {"enc": "03bOOOgOOOjDDD0", "full_symbol": "P4nc", "int_number": 104, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P6": {"enc": "02nOOObOOO0", "full_symbol": "P6", "int_number": 168, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6/m": {"enc": "12nOOObOOO0", "full_symbol": "P6/m", "int_number": 175, "order": 12, "patterson_symmetry": "P6/m", "point_group": "6/m"}, "P6/mcc": {"enc": "13nOOObOOOeOOD0", "full_symbol": "P6/m2/c2/c", "int_number": 192, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6/mmm": {"enc": "13nOOObOOOeOOO0", "full_symbol": "P6/m2/m2/m", "int_number": 191, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P622": {"enc": "03nOOObOOOeOOO0", "full_symbol": "P622", "int_number": 177, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_1": {"enc": "02nOOCbOOD0", "full_symbol": "P6_1", "int_number": 169, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_122": {"enc": "03nOOCbOODeOOC0", "full_symbol": "P6_122", "int_number": 178, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_2": {"enc": "02nOOEbOOO0", "full_symbol": "P6_2", "int_number": 171, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_222": {"enc": "03nOOEbOOOeOOE0", "full_symbol": "P6_222", "int_number": 180, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_3": {"enc": "02nOOObOOD0", "full_symbol": "P6_3", "int_number": 173, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_3/m": {"enc": "12nOOObOOD0", "full_symbol": "P6_3/m", "int_number": 176, "order": 12, "patterson_symmetry": "P6/m", "point_group": "6/m"}, "P6_3/mcm": {"enc": "13nOOObOODeOOD0", "full_symbol": "P6_3/m2/c2/m", "int_number": 193, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6_3/mmc": {"enc": "13nOOObOODeOOO0", "full_symbol": "P6_3/m2/m2/c", "int_number": 194, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6_322": {"enc": "03nOOObOODeOOO0", "full_symbol": "P6_322", "int_number": 182, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_3cm": {"enc": "03nOOObOODkOOD0", "full_symbol": "P6_3cm", "int_number": 185, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6_3mc": {"enc": "03nOOObOODkOOO0", "full_symbol": "P6_3mc", "int_number": 186, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6_4": {"enc": "02nOOCbOOO0", "full_symbol": "P6_4", "int_number": 172, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_422": {"enc": "03nOOCbOOOeOOC0", "full_symbol": "P6_422", "int_number": 181, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_5": {"enc": "02nOOEbOOD0", "full_symbol": "P6_5", "int_number": 170, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_522": {"enc": "03nOOEbOODeOOE0", "full_symbol": "P6_522", "int_number": 179, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6cc": {"enc": "03nOOObOOOkOOD0", "full_symbol": "P6cc", "int_number": 184, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6mm": {"enc": "03nOOObOOOkOOO0", "full_symbol": "P6mm", "int_number": 183, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "Pa-3": {"enc": "13bDODcODDdOOO0", "full_symbol": "P2_1/a-3", "int_number": 205, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pba2": {"enc": "02bOOOjDDO0", "full_symbol": "Pba2", "int_number": 32, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pbam": {"enc": "12bOOOcDDO0", "full_symbol": "P2_1/b2_1/a2/m", "int_number": 55, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pban": {"enc": "03bOOOcOOOhDDO1BBO", "full_symbol": "P2/b2/a2/n", "int_number": 50, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbca": {"enc": "12bDODcODD0", "full_symbol": "P2_1/b2_1/c2_1/a", "int_number": 61, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbcm": {"enc": "12bOODcODD0", "full_symbol": "P2/b2_1/c2_1/m", "int_number": 57, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbcn": {"enc": "12bDDDcOOD0", "full_symbol": "P2_1/b2/c2_1/n", "int_number": 60, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pca2_1": {"enc": "02bOODjDOO0", "full_symbol": "Pca2_1", "int_number": 29, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pcc2": {"enc": "02bOOOjOOD0", "full_symbol": "Pcc2", "int_number": 27, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pcca": {"enc": "12bDOOcOOD0", "full_symbol": "P2_1/c2/c2/a", "int_number": 54, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pccm": {"enc": "12bOOOcOOD0", "full_symbol": "P2/c2/c2/m", "int_number": 49, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pccn": {"enc": "12bDDOcODD0", "full_symbol": "P2_1/c2_1/c2/n", "int_number": 56, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pm-3": {"enc": "13bOOOcOOOdOOO0", "full_symbol": "P2/m-3", "int_number": 200, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pm-3m": {"enc": "14bOOOcOOOdOOOeOOO0", "full_symbol": "P4/m-32/m", "int_number": 221, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pm-3n": {"enc": "14bOOOcOOOdOOOeDDD0", "full_symbol": "P4_2/m-32/n", "int_number": 223, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pma2": {"enc": "02bOOOjDOO0", "full_symbol": "Pma2", "int_number": 28, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmc2_1": {"enc": "02bOODjOOD0", "full_symbol": "Pmc2_1", "int_number": 26, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmm2": {"enc": "02bOOOjOOO0", "full_symbol": "Pmm2", "int_number": 25, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmma": {"enc": "12bDOOcOOO0", "full_symbol": "P2_1/m2/m2/a", "int_number": 51, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmmm": {"enc": "12bOOOcOOO0", "full_symbol": "P2/m2/m2/m", "int_number": 47, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmmn": {"enc": "03bOOOcDDOhDDO1BBO", "full_symbol": "P2_1/m2_1/m2/n", "int_number": 59, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmn2_1": {"enc": "02bDODjDOD0", "full_symbol": "Pmn2_1", "int_number": 31, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmna": {"enc": "12bDODcDOD0", "full_symbol": "P2/m2/n2_1/a", "int_number": 53, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pn-3": {"enc": "04bOOOcOOOdOOOhDDD1YYY", "full_symbol": "P2/n-3", "int_number": 201, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pn-3m": {"enc": "05bOOOcOOOdOOOeDDDhDDD1YYY", "full_symbol": "P4_2/n-32/m", "int_number": 224, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pn-3n": {"enc": "05bOOOcOOOdOOOeOOOhDDD1YYY", "full_symbol": "P4/n-32/n", "int_number": 222, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pna2_1": {"enc": "02bOODjDDO0", "full_symbol": "Pna2_1", "int_number": 33, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnc2": {"enc": "02bOOOjODD0", "full_symbol": "Pnc2", "int_number": 30, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnma": {"enc": "12bDODcODO0", "full_symbol": "P2_1/n2_1/m2_1/a", "int_number": 62, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnn2": {"enc": "02bOOOjDDD0", "full_symbol": "Pnn2", "int_number": 34, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnna": {"enc": "12bDOOcDDD0", "full_symbol": "P2/n2_1/n2/a", "int_number": 52, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnnm": {"enc": "12bOOOcDDD0", "full_symbol": "P2_1/n2_1/n2/m", "int_number": 58, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnnn": {"enc": "03bOOOcOOOhDDD1BBB", "full_symbol": "P2/n2/n2/n", "int_number": 48, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "R-3": {"enc": "11dOOO0", "full_symbol": "R-3", "int_number": 148, "order": 6, "patterson_symmetry": "R-3", "point_group": "-3"}, "R-3H": {"enc": "12aECCnOOO0", "full_symbol": "R-3", "int_number": 148, "order": 18, "patterson_symmetry": "R-3", "point_group": "-3"}, "R-3c": {"enc": "12dOOOfDDD0", "full_symbol": "R-32/c", "int_number": 167, "order": 12, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R-3cH": {"enc": "13aECCnOOOeOOD0", "full_symbol": "R-32/c", "int_number": 167, "order": 36, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R-3m": {"enc": "12dOOOfOOO0", "full_symbol": "R-32/m", "int_number": 166, "order": 12, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R-3mH": {"enc": "13aECCnOOOeOOO0", "full_symbol": "R-32/m", "int_number": 166, "order": 36, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R3": {"enc": "01dOOO0", "full_symbol": "R3", "int_number": 146, "order": 3, "patterson_symmetry": "R-3", "point_group": "3"}, "R32": {"enc": "02dOOOfOOO0", "full_symbol": "R32", "int_number": 155, "order": 6, "patterson_symmetry": "R-3m", "point_group": "32"}, "R32H": {"enc": "03aECCnOOOeOOO0", "full_symbol": "R32", "int_number": 155, "order": 18, "patterson_symmetry": "R-3m", "point_group": "32"}, "R3H": {"enc": "02aECCnOOO0", "full_symbol": "R3", "int_number": 146, "order": 9, "patterson_symmetry": "R-3", "point_group": "3"}, "R3c": {"enc": "02dOOOlDDD0", "full_symbol": "R3c", "int_number": 161, "order": 6, "patterson_symmetry": "R-3m", "point_group": "3m"}, "R3cH": {"enc": "03aECCnOOOkOOD0", "full_symbol": "R3c", "int_number": 161, "order": 18, "patterson_symmetry": "R-3m", "point_group": "3m"}, "R3m": {"enc": "02dOOOlOOO0", "full_symbol": "R3m", "int_number": 160, "order": 6, "patterson_symmetry": "R-3m", "point_group": "3m"}, "R3mH": {"enc": "03aECCnOOOkOOO0", "full_symbol": "R3m", "int_number": 160, "order": 18, "patterson_symmetry": "R-3m", "point_group": "3m"}}, "translations": {"A": "1/6", "B": "1/4", "C": "1/3", "D": "1/2", "E": "2/3", "F": "3/4", "G": "5/6", "O": "0", "X": "-3/8", "Y": "-1/4", "Z": "-1/8"}}
+{"abbreviated_spacegroup_symbols": {"C2": "C121", "C2/c": "C12/c1", "C2/m": "C12/m1", "Cc": "C1c1", "Cm": "C1m1", "P2": "P121", "P2/c": "P12/c1", "P2/m": "P12/m1", "P2_1": "P12_11", "P2_1/c": "P12_1/c1", "P2_1/m": "P12_1/m1", "Pc": "P1c1", "Pm": "P1m1"}, "generator_matrices": {"a": [[1, 0, 0], [0, 1, 0], [0, 0, 1]], "b": [[-1, 0, 0], [0, -1, 0], [0, 0, 1]], "c": [[-1, 0, 0], [0, 1, 0], [0, 0, -1]], "d": [[0, 0, 1], [1, 0, 0], [0, 1, 0]], "e": [[0, 1, 0], [1, 0, 0], [0, 0, -1]], "f": [[0, -1, 0], [-1, 0, 0], [0, 0, -1]], "g": [[0, -1, 0], [1, 0, 0], [0, 0, 1]], "h": [[-1, 0, 0], [0, -1, 0], [0, 0, -1]], "i": [[1, 0, 0], [0, 1, 0], [0, 0, -1]], "j": [[1, 0, 0], [0, -1, 0], [0, 0, 1]], "k": [[0, -1, 0], [-1, 0, 0], [0, 0, 1]], "l": [[0, 1, 0], [1, 0, 0], [0, 0, 1]], "m": [[0, 1, 0], [-1, 0, 0], [0, 0, -1]], "n": [[0, -1, 0], [1, -1, 0], [0, 0, 1]]}, "maximal_subgroups": {"1": [1], "2": [1, 2], "3": [1, 3, 4, 5], "4": [1, 4], "5": [1, 3, 4, 5], "6": [1, 6, 7, 8], "7": [1, 7, 9], "8": [1, 6, 7, 8, 9], "9": [1, 7, 9], "10": [2, 3, 6, 10, 11, 12, 13], "11": [2, 4, 6, 11, 14], "12": [2, 5, 8, 10, 11, 12, 13, 14, 15], "13": [2, 3, 7, 13, 14, 15], "14": [2, 4, 7, 14], "15": [2, 5, 9, 13, 14, 15], "16": [3, 16, 17, 21, 22], "17": [3, 4, 17, 18, 20], "18": [3, 4, 18, 19], "19": [4, 19], "20": [4, 5, 17, 18, 19, 20], "21": [3, 5, 16, 17, 18, 20, 21, 23, 24], "22": [5, 20, 21, 22], "23": [5, 16, 18, 23], "24": [5, 17, 19, 24], "25": [3, 6, 25, 26, 27, 28, 35, 38, 39, 42], "26": [4, 6, 7, 26, 29, 31, 36], "27": [3, 7, 27, 30, 37], "28": [3, 6, 7, 28, 29, 30, 31, 32, 40, 41], "29": [4, 7, 29, 33], "30": [3, 7, 30, 34], "31": [4, 6, 7, 31, 33], "32": [3, 7, 32, 33, 34], "33": [4, 7, 33], "34": [3, 7, 34, 43], "35": [3, 8, 25, 28, 32, 35, 36, 37, 44, 45, 46], "36": [4, 8, 9, 26, 29, 31, 33, 36], "37": [3, 9, 27, 30, 34, 37], "38": [5, 6, 8, 25, 26, 30, 31, 38, 40, 44, 46], "39": [5, 7, 8, 26, 27, 28, 29, 39, 41, 45, 46], "40": [5, 6, 9, 28, 31, 33, 34, 40], "41": [5, 7, 9, 29, 30, 32, 33, 41], "42": [5, 8, 35, 36, 37, 38, 39, 40, 41, 42], "43": [5, 9, 43], "44": [5, 8, 25, 31, 34, 44], "45": [5, 9, 27, 29, 32, 45], "46": [5, 8, 9, 26, 28, 30, 33, 46], "47": [10, 16, 25, 47, 49, 51, 65, 67, 69], "48": [13, 16, 34, 48, 70], "49": [10, 13, 16, 27, 28, 49, 50, 53, 54, 66, 68], "50": [13, 16, 30, 32, 48, 50, 52], "51": [10, 11, 13, 17, 25, 26, 28, 51, 53, 54, 55, 57, 59, 63, 64], "52": [13, 14, 17, 30, 33, 34, 52], "53": [10, 13, 14, 17, 28, 30, 31, 52, 53, 58, 60], "54": [13, 14, 17, 27, 29, 32, 52, 54, 56, 60], "55": [10, 14, 18, 26, 32, 55, 58, 62], "56": [13, 14, 18, 27, 33, 56], "57": [11, 13, 14, 18, 26, 28, 29, 57, 60, 61, 62], "58": [10, 14, 18, 31, 34, 58], "59": [11, 13, 18, 25, 31, 56, 59, 62], "60": [13, 14, 18, 29, 30, 33, 60], "61": [14, 19, 29, 61], "62": [11, 14, 19, 26, 31, 33, 62], "63": [11, 12, 15, 20, 36, 38, 40, 51, 52, 57, 58, 59, 60, 62, 63], "64": [12, 14, 15, 20, 36, 39, 41, 53, 54, 55, 56, 57, 60, 61, 62, 64], "65": [10, 12, 21, 35, 38, 47, 50, 51, 53, 55, 59, 63, 65, 66, 71, 72, 74], "66": [10, 15, 21, 37, 40, 48, 49, 52, 53, 56, 58, 66], "67": [12, 13, 21, 35, 39, 49, 51, 54, 57, 64, 67, 68, 72, 73, 74], "68": [13, 15, 21, 37, 41, 50, 52, 54, 60, 68], "69": [12, 22, 42, 63, 64, 65, 66, 67, 68, 69], "70": [15, 22, 43, 70], "71": [12, 23, 44, 47, 48, 58, 59, 71], "72": [12, 15, 23, 45, 46, 49, 50, 55, 56, 57, 60, 72], "73": [15, 24, 45, 54, 61, 73], "74": [12, 15, 24, 44, 46, 51, 52, 53, 62, 74], "75": [3, 75, 77, 79], "76": [4, 76, 78], "77": [3, 76, 77, 78, 80], "78": [4, 76, 78], "79": [5, 75, 77, 79], "80": [5, 76, 78, 80], "81": [3, 81, 82], "82": [5, 81, 82], "83": [10, 75, 81, 83, 84, 85, 87], "84": [10, 77, 81, 84, 86], "85": [13, 75, 81, 85, 86], "86": [13, 77, 81, 86, 88], "87": [12, 79, 82, 83, 84, 85, 86, 87], "88": [15, 80, 82, 88], "89": [16, 21, 75, 89, 90, 93, 97], "90": [18, 21, 75, 90, 94], "91": [17, 20, 76, 91, 92, 95], "92": [19, 20, 76, 92, 96], "93": [16, 21, 77, 91, 93, 94, 95, 98], "94": [18, 21, 77, 92, 94, 96], "95": [17, 20, 78, 91, 95, 96], "96": [19, 20, 78, 92, 96], "97": [22, 23, 79, 89, 90, 93, 94, 97], "98": [22, 24, 80, 91, 92, 95, 96, 98], "99": [25, 35, 75, 99, 100, 101, 103, 105, 107, 108], "100": [32, 35, 75, 100, 102, 104, 106], "101": [27, 35, 77, 101, 105, 106], "102": [34, 35, 77, 102, 109, 110], "103": [27, 37, 75, 103, 104], "104": [34, 37, 75, 104], "105": [25, 37, 77, 101, 102, 105], "106": [32, 37, 77, 106], "107": [42, 44, 79, 99, 102, 104, 105, 107], "108": [42, 45, 79, 100, 101, 103, 106, 108], "109": [43, 44, 80, 109], "110": [43, 45, 80, 110], "111": [16, 35, 81, 111, 112, 115, 117, 119, 120], "112": [16, 37, 81, 112, 116, 118], "113": [18, 35, 81, 113, 114], "114": [18, 37, 81, 114], "115": [21, 25, 81, 111, 113, 115, 116, 121], "116": [21, 27, 81, 112, 114, 116], "117": [21, 32, 81, 117, 118], "118": [21, 34, 81, 118, 122], "119": [22, 44, 82, 115, 118, 119], "120": [22, 45, 82, 116, 117, 120], "121": [23, 42, 82, 111, 112, 113, 114, 121], "122": [24, 43, 82, 122], "123": [47, 65, 83, 89, 99, 111, 115, 123, 124, 125, 127, 129, 131, 132, 139, 140], "124": [49, 66, 83, 89, 103, 112, 116, 124, 126, 128, 130], "125": [50, 67, 85, 89, 100, 111, 117, 125, 126, 133, 134], "126": [48, 68, 85, 89, 104, 112, 118, 126], "127": [55, 65, 83, 90, 100, 113, 117, 127, 128, 135, 136], "128": [58, 66, 83, 90, 104, 114, 118, 128], "129": [59, 67, 85, 90, 99, 113, 115, 129, 130, 137, 138], "130": [56, 68, 85, 90, 103, 114, 116, 130], "131": [47, 66, 84, 93, 105, 112, 115, 131, 132, 134, 136, 138], "132": [49, 65, 84, 93, 101, 111, 116, 131, 132, 133, 135, 137], "133": [50, 68, 86, 93, 106, 112, 117, 133], "134": [48, 67, 86, 93, 102, 111, 118, 134, 141, 142], "135": [55, 66, 84, 94, 106, 114, 117, 135], "136": [58, 65, 84, 94, 102, 113, 118, 136], "137": [59, 68, 86, 94, 105, 114, 115, 137], "138": [56, 67, 86, 94, 101, 113, 116, 138], "139": [69, 71, 87, 97, 107, 119, 121, 123, 126, 128, 129, 131, 134, 136, 137, 139], "140": [69, 72, 87, 97, 108, 120, 121, 124, 125, 127, 130, 132, 133, 135, 138, 140], "141": [70, 74, 88, 98, 109, 119, 122, 141], "142": [70, 73, 88, 98, 110, 120, 122, 142], "143": [1, 143, 144, 145, 146], "144": [1, 144, 145], "145": [1, 144, 145], "146": [1, 143, 144, 145, 146], "147": [2, 143, 147, 148], "148": [2, 146, 147, 148], "149": [5, 143, 149, 150, 151, 153, 155], "150": [5, 143, 149, 150, 152, 154], "151": [5, 144, 151, 152, 153], "152": [5, 144, 151, 152, 154], "153": [5, 145, 151, 153, 154], "154": [5, 145, 152, 153, 154], "155": [5, 146, 150, 152, 154, 155], "156": [8, 143, 156, 157, 158], "157": [8, 143, 156, 157, 159, 160], "158": [9, 143, 158, 159], "159": [9, 143, 158, 159, 161], "160": [8, 146, 156, 160, 161], "161": [9, 146, 158, 161], "162": [12, 147, 149, 157, 162, 163, 164, 166], "163": [15, 147, 149, 159, 163, 165, 167], "164": [12, 147, 150, 156, 162, 164, 165], "165": [15, 147, 150, 158, 163, 165], "166": [12, 148, 155, 160, 164, 166, 167], "167": [15, 148, 155, 161, 165, 167], "168": [3, 143, 168, 171, 172, 173], "169": [4, 144, 169, 170], "170": [4, 145, 169, 170], "171": [3, 145, 169, 171, 172], "172": [3, 144, 170, 171, 172], "173": [4, 143, 169, 170, 173], "174": [6, 143, 174], "175": [10, 147, 168, 174, 175, 176], "176": [11, 147, 173, 174, 176], "177": [21, 149, 150, 168, 177, 180, 181, 182], "178": [20, 151, 152, 169, 178, 179], "179": [20, 153, 154, 170, 178, 179], "180": [21, 153, 154, 171, 178, 180, 181], "181": [21, 151, 152, 172, 179, 180, 181], "182": [20, 149, 150, 173, 178, 179, 182], "183": [35, 156, 157, 168, 183, 184, 185, 186], "184": [37, 158, 159, 168, 184], "185": [36, 157, 158, 173, 185, 186], "186": [36, 156, 159, 173, 185, 186], "187": [38, 149, 156, 174, 187, 188, 189], "188": [40, 149, 158, 174, 188, 190], "189": [38, 150, 157, 174, 187, 189, 190], "190": [40, 150, 159, 174, 188, 190], "191": [65, 162, 164, 175, 177, 183, 187, 189, 191, 192, 193, 194], "192": [66, 163, 165, 175, 177, 184, 188, 190, 192], "193": [63, 162, 165, 176, 182, 185, 188, 189, 193, 194], "194": [63, 163, 164, 176, 182, 186, 187, 190, 193, 194], "195": [16, 146, 196, 197, 199], "196": [22, 146, 195, 198], "197": [23, 146, 195], "198": [19, 146], "199": [24, 146, 198], "200": [47, 148, 195, 202, 204, 206], "201": [48, 148, 195, 203], "202": [69, 148, 196, 200, 201, 205], "203": [70, 148, 196], "204": [71, 148, 197, 200, 201], "205": [61, 148, 198], "206": [73, 148, 199, 205], "207": [89, 155, 195, 209, 211], "208": [93, 155, 195, 210, 214], "209": [97, 155, 196, 207, 208], "210": [98, 155, 196, 212, 213], "211": [97, 155, 197, 207, 208], "212": [96, 155, 198], "213": [92, 155, 198], "214": [98, 155, 199, 212, 213], "215": [111, 160, 195, 216, 217, 219], "216": [119, 160, 196, 215], "217": [121, 160, 197, 215, 218], "218": [112, 161, 195, 220], "219": [120, 161, 196, 218], "220": [122, 161, 199], "221": [123, 166, 200, 207, 215, 225, 226, 229], "222": [126, 167, 201, 207, 218], "223": [131, 167, 200, 208, 218, 230], "224": [134, 166, 201, 208, 215, 227, 228], "225": [139, 166, 202, 209, 216, 221, 224], "226": [140, 167, 202, 209, 219, 222, 223], "227": [141, 166, 203, 210, 216], "228": [142, 167, 203, 210, 219], "229": [139, 166, 204, 211, 217, 221, 222, 223, 224], "230": [142, 167, 206, 214, 220]}, "point_group_encoding": {"-1": "h", "-3": "hn", "-3m": "fhn", "-4": "m", "-42m": "cm", "-43m": "dml", "-6": "in", "-6m2": "ikn", "1": "a", "2": "c", "2/m": "ch", "222": "bc", "23": "cd", "3": "n", "32": "en", "3m": "kn", "4": "g", "4/m": "gh", "4/mmm": "cgh", "422": "cg", "432": "dg", "4mm": "gj", "6": "bn", "6/m": "bhn", "6/mmm": "benh", "622": "ben", "6mm": "bkn", "m": "j", "m-3": "cdh", "m-3m": "dghl", "mm2": "bj", "mmm": "bch"}, "space_group_encoding": {"Aba2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aea2": {"enc": "03aODDbOOOjDDO0", "full_symbol": "Aea2", "int_number": 41, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Abm2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Aem2": {"enc": "03aODDbOOOjODO0", "full_symbol": "Aem2", "int_number": 39, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Ama2": {"enc": "03aODDbOOOjDOO0", "full_symbol": "Ama2", "int_number": 40, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "Amm2": {"enc": "03aODDbOOOjOOO0", "full_symbol": "Amm2", "int_number": 38, "order": 8, "patterson_symmetry": "Ammm (Cmmm)", "point_group": "mm2"}, "C12/c1": {"enc": "12aDDOcOOD0", "full_symbol": "C12/c1", "int_number": 15, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C12/m1": {"enc": "12aDDOcOOO0", "full_symbol": "C12/m1", "int_number": 12, "order": 8, "patterson_symmetry": "C12/m1", "point_group": "2/m"}, "C121": {"enc": "02aDDOcOOO0", "full_symbol": "C121", "int_number": 5, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "2"}, "C1c1": {"enc": "02aDDOjOOD0", "full_symbol": "C1c1", "int_number": 9, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C1m1": {"enc": "02aDDOjOOO0", "full_symbol": "C1m1", "int_number": 8, "order": 4, "patterson_symmetry": "C12/m1", "point_group": "m"}, "C222": {"enc": "03aDDObOOOcOOO0", "full_symbol": "C222", "int_number": 21, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "C222_1": {"enc": "03aDDObOODcOOD0", "full_symbol": "C222_1", "int_number": 20, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "222"}, "Ccc2": {"enc": "03aDDObOOOjOOD0", "full_symbol": "Ccc2", "int_number": 37, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Ccca": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Ccce": {"enc": "04aDDObDDOcOOOhODD1OBB", "full_symbol": "C2/c2/c2/e", "int_number": 68, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cccm": {"enc": "13aDDObOOOcOOD0", "full_symbol": "C2/c2/c2/m", "int_number": 66, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmc2_1": {"enc": "03aDDObOODjOOD0", "full_symbol": "Cmc2_1", "int_number": 36, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmce": {"enc": "13aDDObODDcODD0", "full_symbol": "C2/m2/c2_1/e", "int_number": 64, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmcm": {"enc": "13aDDObOODcOOD0", "full_symbol": "C2/m2/c2_1/m", "int_number": 63, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmm2": {"enc": "03aDDObOOOjOOO0", "full_symbol": "Cmm2", "int_number": 35, "order": 8, "patterson_symmetry": "Cmmm", "point_group": "mm2"}, "Cmma": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmme": {"enc": "13aDDObODOcODO0", "full_symbol": "C2/m2/m2/e", "int_number": 67, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "Cmmm": {"enc": "13aDDObOOOcOOO0", "full_symbol": "C2/m2/m2/m", "int_number": 65, "order": 16, "patterson_symmetry": "Cmmm", "point_group": "mmm"}, "F-43c": {"enc": "06aODDaDODbOOOcOOOdOOOlDDD0", "full_symbol": "F-43c", "int_number": 219, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F-43m": {"enc": "06aODDaDODbOOOcOOOdOOOlOOO0", "full_symbol": "F-43m", "int_number": 216, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "-43m"}, "F222": {"enc": "04aODDaDODbOOOcOOO0", "full_symbol": "F222", "int_number": 22, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "222"}, "F23": {"enc": "05aODDaDODbOOOcOOOdOOO0", "full_symbol": "F23", "int_number": 196, "order": 48, "patterson_symmetry": "Fm-3", "point_group": "23"}, "F432": {"enc": "06aODDaDODbOOOcOOOdOOOeOOO0", "full_symbol": "F432", "int_number": 209, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "F4_132": {"enc": "06aODDaDODbODDcDDOdOOOeFBF0", "full_symbol": "F4_132", "int_number": 210, "order": 96, "patterson_symmetry": "Fm-3m", "point_group": "432"}, "Fd-3": {"enc": "06aODDaDODbOOOcOOOdOOOhBBB1ZZZ", "full_symbol": "F2/d-3", "int_number": 203, "order": 96, "patterson_symmetry": "Fm-3", "point_group": "m-3"}, "Fd-3c": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhFFF1XXX", "full_symbol": "F4_1/d-32/c", "int_number": 228, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fd-3m": {"enc": "07aODDaDODbODDcDDOdOOOeFBFhBBB1ZZZ", "full_symbol": "F4_1/d-32/m", "int_number": 227, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fdd2": {"enc": "04aODDaDODbOOOjBBB0", "full_symbol": "Fdd2", "int_number": 43, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "mm2"}, "Fddd": {"enc": "05aODDaDODbOOOcOOOhBBB1ZZZ", "full_symbol": "F2/d2/d2/d", "int_number": 70, "order": 32, "patterson_symmetry": "Fmmm", "point_group": "mmm"}, "Fm-3": {"enc": "15aODDaDODbOOOcOOOdOOO0", "full_symbol": "F2/m-3", "int_number": 202, "order": 96, "patterson_symmetry": "Fm-3", "point_group": "m-3"}, "Fm-3c": {"enc": "16aODDaDODbOOOcOOOdOOOeDDD0", "full_symbol": "F4/m-32/c", "int_number": 226, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fm-3m": {"enc": "16aODDaDODbOOOcOOOdOOOeOOO0", "full_symbol": "F4/m-32/m", "int_number": 225, "order": 192, "patterson_symmetry": "Fm-3m", "point_group": "m-3m"}, "Fmm2": {"enc": "04aODDaDODbOOOjOOO0", "full_symbol": "Fmm2", "int_number": 42, "order": 16, "patterson_symmetry": "Fmmm", "point_group": "mm2"}, "Fmmm": {"enc": "14aODDaDODbOOOcOOO0", "full_symbol": "F2/m2/m2/m", "int_number": 69, "order": 32, "patterson_symmetry": "Fmmm", "point_group": "mmm"}, "I-4": {"enc": "03aDDDbOOOmOOO0", "full_symbol": "I-4", "int_number": 82, "order": 8, "patterson_symmetry": "I4/m", "point_group": "-4"}, "I-42d": {"enc": "04aDDDbOOOmOOOcDOF0", "full_symbol": "I-42d", "int_number": 122, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-42m"}, "I-42m": {"enc": "04aDDDbOOOmOOOcOOO0", "full_symbol": "I-42m", "int_number": 121, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-42m"}, "I-43d": {"enc": "05aDDDbDODcODDdOOOlBBB0", "full_symbol": "I-43d", "int_number": 220, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "-43m"}, "I-43m": {"enc": "05aDDDbOOOcOOOdOOOlOOO0", "full_symbol": "I-43m", "int_number": 217, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "-43m"}, "I-4c2": {"enc": "04aDDDbOOOmOOOjOOD0", "full_symbol": "I-4c2", "int_number": 120, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-4m2"}, "I-4m2": {"enc": "04aDDDbOOOmOOOjOOO0", "full_symbol": "I-4m2", "int_number": 119, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "-4m2"}, "I222": {"enc": "03aDDDbOOOcOOO0", "full_symbol": "I222", "int_number": 23, "order": 8, "patterson_symmetry": "Immm", "point_group": "222"}, "I23": {"enc": "04aDDDbOOOcOOOdOOO0", "full_symbol": "I23", "int_number": 197, "order": 24, "patterson_symmetry": "Im-3", "point_group": "23"}, "I2_12_12_1": {"enc": "03aDDDbDODcODD0", "full_symbol": "I2_12_12_1", "int_number": 24, "order": 8, "patterson_symmetry": "Immm", "point_group": "222"}, "I2_13": {"enc": "04aDDDbDODcODDdOOO0", "full_symbol": "I2_13", "int_number": 199, "order": 24, "patterson_symmetry": "Im-3", "point_group": "23"}, "I4": {"enc": "03aDDDbOOOgOOO0", "full_symbol": "I4", "int_number": 79, "order": 8, "patterson_symmetry": "I4/m", "point_group": "4"}, "I4/m": {"enc": "13aDDDbOOOgOOO0", "full_symbol": "I4/m", "int_number": 87, "order": 16, "patterson_symmetry": "I4/m", "point_group": "4/m"}, "I4/mcm": {"enc": "14aDDDbOOOgOOOcOOD0", "full_symbol": "I4/m2/c2/m", "int_number": 140, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4/mmm": {"enc": "14aDDDbOOOgOOOcOOO0", "full_symbol": "I4/m2/m2/m", "int_number": 139, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I422": {"enc": "04aDDDbOOOgOOOcOOO0", "full_symbol": "I422", "int_number": 97, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "422"}, "I432": {"enc": "05aDDDbOOOcOOOdOOOeOOO0", "full_symbol": "I432", "int_number": 211, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "432"}, "I4_1": {"enc": "03aDDDbDDDgODB0", "full_symbol": "I4_1", "int_number": 80, "order": 8, "patterson_symmetry": "I4/m", "point_group": "4"}, "I4_1/a": {"enc": "04aDDDbDDDgODBhODB1OYZ", "full_symbol": "I4_1/a", "int_number": 88, "order": 16, "patterson_symmetry": "I4/m", "point_group": "4/m"}, "I4_1/acd": {"enc": "05aDDDbDDDgODBcDOBhODB1OBZ", "full_symbol": "I4_1/a2/c2/d", "int_number": 142, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4_1/amd": {"enc": "05aDDDbDDDgODBcDOFhODB1OBZ", "full_symbol": "I4_1/a2/m2/d", "int_number": 141, "order": 32, "patterson_symmetry": "I4/mmm", "point_group": "4/mmm"}, "I4_122": {"enc": "04aDDDbDDDgODBcDOF0", "full_symbol": "I4_122", "int_number": 98, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "422"}, "I4_132": {"enc": "05aDDDbDODcODDdOOOeFBB0", "full_symbol": "I4_132", "int_number": 214, "order": 48, "patterson_symmetry": "Im-3m", "point_group": "432"}, "I4_1cd": {"enc": "04aDDDbDDDgODBjOOD0", "full_symbol": "I4_1cd", "int_number": 110, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4_1md": {"enc": "04aDDDbDDDgODBjOOO0", "full_symbol": "I4_1md", "int_number": 109, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4cm": {"enc": "04aDDDbOOOgOOOjOOD0", "full_symbol": "I4cm", "int_number": 108, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "I4mm": {"enc": "04aDDDbOOOgOOOjOOO0", "full_symbol": "I4mm", "int_number": 107, "order": 16, "patterson_symmetry": "I4/mmm", "point_group": "4mm"}, "Ia-3": {"enc": "14aDDDbDODcODDdOOO0", "full_symbol": "I2_1/a-3", "int_number": 206, "order": 48, "patterson_symmetry": "Im-3", "point_group": "m-3"}, "Ia-3d": {"enc": "15aDDDbDODcODDdOOOeFBB0", "full_symbol": "I4_1/a-32/d", "int_number": 230, "order": 96, "patterson_symmetry": "Im-3m", "point_group": "m-3m"}, "Iba2": {"enc": "03aDDDbOOOjDDO0", "full_symbol": "Iba2", "int_number": 45, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Ibam": {"enc": "13aDDDbOOOcDDO0", "full_symbol": "I2/b2/a2/m", "int_number": 72, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Ibca": {"enc": "13aDDDbDODcODD0", "full_symbol": "I2_1/b2_1/c2_1/a", "int_number": 73, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Im-3": {"enc": "14aDDDbOOOcOOOdOOO0", "full_symbol": "I2/m-3", "int_number": 204, "order": 48, "patterson_symmetry": "Im-3", "point_group": "m-3"}, "Im-3m": {"enc": "15aDDDbOOOcOOOdOOOeOOO0", "full_symbol": "I4/m-32/m", "int_number": 229, "order": 96, "patterson_symmetry": "Im-3m", "point_group": "m-3m"}, "Ima2": {"enc": "03aDDDbOOOjDOO0", "full_symbol": "Ima2", "int_number": 46, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Imm2": {"enc": "03aDDDbOOOjOOO0", "full_symbol": "Imm2", "int_number": 44, "order": 8, "patterson_symmetry": "Immm", "point_group": "mm2"}, "Imma": {"enc": "13aDDDbODOcODO0", "full_symbol": "I2_1/m2_1/m2_1/a", "int_number": 74, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "Immm": {"enc": "13aDDDbOOOcOOO0", "full_symbol": "I2/m2/m2/m", "int_number": 71, "order": 16, "patterson_symmetry": "Immm", "point_group": "mmm"}, "P-1": {"enc": "100", "full_symbol": "P-1", "int_number": 2, "order": 2, "patterson_symmetry": "P-1", "point_group": "-1"}, "P-3": {"enc": "11nOOO0", "full_symbol": "P-3", "int_number": 147, "order": 6, "patterson_symmetry": "P-3", "point_group": "-3"}, "P-31c": {"enc": "12nOOOfOOD0", "full_symbol": "P-312/c", "int_number": 163, "order": 12, "patterson_symmetry": "P-31m", "point_group": "-31m"}, "P-31m": {"enc": "12nOOOfOOO0", "full_symbol": "P-312/m", "int_number": 162, "order": 12, "patterson_symmetry": "P-31m", "point_group": "-31m"}, "P-3c1": {"enc": "12nOOOeOOD0", "full_symbol": "P-32/c1", "int_number": 165, "order": 12, "patterson_symmetry": "P-3m1", "point_group": "-3m1"}, "P-3m1": {"enc": "12nOOOeOOO0", "full_symbol": "P-32/m1", "int_number": 164, "order": 12, "patterson_symmetry": "P-3m1", "point_group": "-3m1"}, "P-4": {"enc": "02bOOOmOOO0", "full_symbol": "P-4", "int_number": 81, "order": 4, "patterson_symmetry": "P4/m", "point_group": "-4"}, "P-42_1c": {"enc": "03bOOOmOOOcDDD0", "full_symbol": "P-42_1c", "int_number": 114, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42_1m": {"enc": "03bOOOmOOOcDDO0", "full_symbol": "P-42_1m", "int_number": 113, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42c": {"enc": "03bOOOmOOOcOOD0", "full_symbol": "P-42c", "int_number": 112, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-42m": {"enc": "03bOOOmOOOcOOO0", "full_symbol": "P-42m", "int_number": 111, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-42m"}, "P-43m": {"enc": "04bOOOcOOOdOOOlOOO0", "full_symbol": "P-43m", "int_number": 215, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "-43m"}, "P-43n": {"enc": "04bOOOcOOOdOOOlDDD0", "full_symbol": "P-43n", "int_number": 218, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "-43m"}, "P-4b2": {"enc": "03bOOOmOOOjDDO0", "full_symbol": "P-4b2", "int_number": 117, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4c2": {"enc": "03bOOOmOOOjOOD0", "full_symbol": "P-4c2", "int_number": 116, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4m2": {"enc": "03bOOOmOOOjOOO0", "full_symbol": "P-4m2", "int_number": 115, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-4n2": {"enc": "03bOOOmOOOjDDD0", "full_symbol": "P-4n2", "int_number": 118, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "-4m2"}, "P-6": {"enc": "02nOOOiOOO0", "full_symbol": "P-6", "int_number": 174, "order": 6, "patterson_symmetry": "P6/m", "point_group": "-6"}, "P-62c": {"enc": "03nOOOiOODeOOO0", "full_symbol": "P-62c", "int_number": 190, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-62m"}, "P-62m": {"enc": "03nOOOiOOOeOOO0", "full_symbol": "P-62m", "int_number": 189, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-62m"}, "P-6c2": {"enc": "03nOOOiOODkOOD0", "full_symbol": "P-6c2", "int_number": 188, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-6m2"}, "P-6m2": {"enc": "03nOOOiOOOkOOO0", "full_symbol": "P-6m2", "int_number": 187, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "-6m2"}, "P1": {"enc": "000", "full_symbol": "P1", "int_number": 1, "order": 1, "patterson_symmetry": "P-1", "point_group": "1"}, "P12/c1": {"enc": "11cOOD0", "full_symbol": "P12/c1", "int_number": 13, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12/m1": {"enc": "11cOOO0", "full_symbol": "P12/m1", "int_number": 10, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P121": {"enc": "01cOOO0", "full_symbol": "P121", "int_number": 3, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "2"}, "P12_1/c1": {"enc": "11cODD0", "full_symbol": "P12_1/c1", "int_number": 14, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12_1/m1": {"enc": "11cODO0", "full_symbol": "P12_1/m1", "int_number": 11, "order": 4, "patterson_symmetry": "P12/m1", "point_group": "2/m"}, "P12_11": {"enc": "01cODO0", "full_symbol": "P12_11", "int_number": 4, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "2"}, "P1c1": {"enc": "01jOOD0", "full_symbol": "P1c1", "int_number": 7, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "m"}, "P1m1": {"enc": "01jOOO0", "full_symbol": "P1m1", "int_number": 6, "order": 2, "patterson_symmetry": "P12/m1", "point_group": "m"}, "P222": {"enc": "02bOOOcOOO0", "full_symbol": "P222", "int_number": 16, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P222_1": {"enc": "02bOODcOOD0", "full_symbol": "P222_1", "int_number": 17, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P23": {"enc": "03bOOOcOOOdOOO0", "full_symbol": "P23", "int_number": 195, "order": 12, "patterson_symmetry": "Pm-3", "point_group": "23"}, "P2_12_12": {"enc": "02bOOOcDDO0", "full_symbol": "P2_12_12", "int_number": 18, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P2_12_12_1": {"enc": "02bDODcODD0", "full_symbol": "P2_12_12_1", "int_number": 19, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "222"}, "P2_13": {"enc": "03bDODcODDdOOO0", "full_symbol": "P2_13", "int_number": 198, "order": 12, "patterson_symmetry": "Pm-3", "point_group": "23"}, "P3": {"enc": "01nOOO0", "full_symbol": "P3", "int_number": 143, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P312": {"enc": "02nOOOfOOO0", "full_symbol": "P312", "int_number": 149, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P31c": {"enc": "02nOOOlOOD0", "full_symbol": "P31c", "int_number": 159, "order": 6, "patterson_symmetry": "P-31m", "point_group": "31m"}, "P31m": {"enc": "02nOOOlOOO0", "full_symbol": "P31m", "int_number": 157, "order": 6, "patterson_symmetry": "P-31m", "point_group": "31m"}, "P321": {"enc": "02nOOOeOOO0", "full_symbol": "P321", "int_number": 150, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3_1": {"enc": "01nOOC0", "full_symbol": "P3_1", "int_number": 144, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P3_112": {"enc": "02nOOCfOOE0", "full_symbol": "P3_112", "int_number": 151, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P3_121": {"enc": "02nOOCeOOO0", "full_symbol": "P3_121", "int_number": 152, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3_2": {"enc": "01nOOE0", "full_symbol": "P3_2", "int_number": 145, "order": 3, "patterson_symmetry": "P-3", "point_group": "3"}, "P3_212": {"enc": "02nOOEfOOC0", "full_symbol": "P3_212", "int_number": 153, "order": 6, "patterson_symmetry": "P-31m", "point_group": "312"}, "P3_221": {"enc": "02nOOEeOOO0", "full_symbol": "P3_221", "int_number": 154, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "321"}, "P3c1": {"enc": "02nOOOkOOD0", "full_symbol": "P3c1", "int_number": 158, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "3m1"}, "P3m1": {"enc": "02nOOOkOOO0", "full_symbol": "P3m1", "int_number": 156, "order": 6, "patterson_symmetry": "P-3m1", "point_group": "3m1"}, "P4": {"enc": "02bOOOgOOO0", "full_symbol": "P4", "int_number": 75, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4/m": {"enc": "12bOOOgOOO0", "full_symbol": "P4/m", "int_number": 83, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4/mbm": {"enc": "13bOOOgOOOcDDO0", "full_symbol": "P4/m2_1/b2/m", "int_number": 127, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mcc": {"enc": "13bOOOgOOOcOOD0", "full_symbol": "P4/m2/c2/c", "int_number": 124, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mmm": {"enc": "13bOOOgOOOcOOO0", "full_symbol": "P4/m2/m2/m", "int_number": 123, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/mnc": {"enc": "13bOOOgOOOcDDD0", "full_symbol": "P4/m2_1/n2/c", "int_number": 128, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/n": {"enc": "03bOOOgDDOhDDO1YBO", "full_symbol": "P4/n", "int_number": 85, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4/nbm": {"enc": "04bOOOgOOOcOOOhDDO1YYO", "full_symbol": "P4/n2/b2/m", "int_number": 125, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/ncc": {"enc": "04bOOOgDDOcDDDhDDO1YBO", "full_symbol": "P4/n2_1/c2/c", "int_number": 130, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/nmm": {"enc": "04bOOOgDDOcDDOhDDO1YBO", "full_symbol": "P4/n2_1/m2/m", "int_number": 129, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4/nnc": {"enc": "04bOOOgOOOcOOOhDDD1YYY", "full_symbol": "P4/n2/n2/c", "int_number": 126, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P422": {"enc": "03bOOOgOOOcOOO0", "full_symbol": "P422", "int_number": 89, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P42_12": {"enc": "03bOOOgDDOcDDO0", "full_symbol": "P42_12", "int_number": 90, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P432": {"enc": "04bOOOcOOOdOOOeOOO0", "full_symbol": "P432", "int_number": 207, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_1": {"enc": "02bOODgOOB0", "full_symbol": "P4_1", "int_number": 76, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_122": {"enc": "03bOODgOOBcOOO0", "full_symbol": "P4_122", "int_number": 91, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_12_12": {"enc": "03bOODgDDBcDDB0", "full_symbol": "P4_12_12", "int_number": 92, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_132": {"enc": "04bDODcODDdOOOeFBB0", "full_symbol": "P4_132", "int_number": 213, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_2": {"enc": "02bOOOgOOD0", "full_symbol": "P4_2", "int_number": 77, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_2/m": {"enc": "12bOOOgOOD0", "full_symbol": "P4_2/m", "int_number": 84, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4_2/mbc": {"enc": "13bOOOgOODcDDO0", "full_symbol": "P4_2/m2_1/b2/c", "int_number": 135, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mcm": {"enc": "13bOOOgOODcOOD0", "full_symbol": "P4_2/m2/c2/m", "int_number": 132, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mmc": {"enc": "13bOOOgOODcOOO0", "full_symbol": "P4_2/m2/m2/c", "int_number": 131, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/mnm": {"enc": "13bOOOgDDDcDDD0", "full_symbol": "P4_2/m2_1/n2/m", "int_number": 136, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/n": {"enc": "03bOOOgDDDhDDD1YYY", "full_symbol": "P4_2/n", "int_number": 86, "order": 8, "patterson_symmetry": "P4/m", "point_group": "4/m"}, "P4_2/nbc": {"enc": "04bOOOgDDDcOODhDDD1YBY", "full_symbol": "P4_2/n2/b2/c", "int_number": 133, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/ncm": {"enc": "04bOOOgDDDcDDOhDDD1YBY", "full_symbol": "P4_2/n2_1/c2/m", "int_number": 138, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/nmc": {"enc": "04bOOOgDDDcDDDhDDD1YBY", "full_symbol": "P4_2/n2_1/m2/c", "int_number": 137, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_2/nnm": {"enc": "04bOOOgDDDcOOOhDDD1YBY", "full_symbol": "P4_2/n2/n2/m", "int_number": 134, "order": 16, "patterson_symmetry": "P4/mmm", "point_group": "4/mmm"}, "P4_222": {"enc": "03bOOOgOODcOOO0", "full_symbol": "P4_222", "int_number": 93, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_22_12": {"enc": "03bOOOgDDDcDDD0", "full_symbol": "P4_22_12", "int_number": 94, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_232": {"enc": "04bOOOcOOOdOOOeDDD0", "full_symbol": "P4_232", "int_number": 208, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4_2bc": {"enc": "03bOOOgOODjDDO0", "full_symbol": "P4_2bc", "int_number": 106, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2cm": {"enc": "03bOOOgOODjOOD0", "full_symbol": "P4_2cm", "int_number": 101, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2mc": {"enc": "03bOOOgOODjOOO0", "full_symbol": "P4_2mc", "int_number": 105, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_2nm": {"enc": "03bOOOgDDDjDDD0", "full_symbol": "P4_2nm", "int_number": 102, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4_3": {"enc": "02bOODgOOF0", "full_symbol": "P4_3", "int_number": 78, "order": 4, "patterson_symmetry": "P4/m", "point_group": "4"}, "P4_322": {"enc": "03bOODgOOFcOOO0", "full_symbol": "P4_322", "int_number": 95, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_32_12": {"enc": "03bOODgDDFcDDF0", "full_symbol": "P4_32_12", "int_number": 96, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "422"}, "P4_332": {"enc": "04bDODcODDdOOOeBFF0", "full_symbol": "P4_332", "int_number": 212, "order": 24, "patterson_symmetry": "Pm-3m", "point_group": "432"}, "P4bm": {"enc": "03bOOOgOOOjDDO0", "full_symbol": "P4bm", "int_number": 100, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4cc": {"enc": "03bOOOgOOOjOOD0", "full_symbol": "P4cc", "int_number": 103, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4mm": {"enc": "03bOOOgOOOjOOO0", "full_symbol": "P4mm", "int_number": 99, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P4nc": {"enc": "03bOOOgOOOjDDD0", "full_symbol": "P4nc", "int_number": 104, "order": 8, "patterson_symmetry": "P4/mmm", "point_group": "4mm"}, "P6": {"enc": "02nOOObOOO0", "full_symbol": "P6", "int_number": 168, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6/m": {"enc": "12nOOObOOO0", "full_symbol": "P6/m", "int_number": 175, "order": 12, "patterson_symmetry": "P6/m", "point_group": "6/m"}, "P6/mcc": {"enc": "13nOOObOOOeOOD0", "full_symbol": "P6/m2/c2/c", "int_number": 192, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6/mmm": {"enc": "13nOOObOOOeOOO0", "full_symbol": "P6/m2/m2/m", "int_number": 191, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P622": {"enc": "03nOOObOOOeOOO0", "full_symbol": "P622", "int_number": 177, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_1": {"enc": "02nOOCbOOD0", "full_symbol": "P6_1", "int_number": 169, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_122": {"enc": "03nOOCbOODeOOC0", "full_symbol": "P6_122", "int_number": 178, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_2": {"enc": "02nOOEbOOO0", "full_symbol": "P6_2", "int_number": 171, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_222": {"enc": "03nOOEbOOOeOOE0", "full_symbol": "P6_222", "int_number": 180, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_3": {"enc": "02nOOObOOD0", "full_symbol": "P6_3", "int_number": 173, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_3/m": {"enc": "12nOOObOOD0", "full_symbol": "P6_3/m", "int_number": 176, "order": 12, "patterson_symmetry": "P6/m", "point_group": "6/m"}, "P6_3/mcm": {"enc": "13nOOObOODeOOD0", "full_symbol": "P6_3/m2/c2/m", "int_number": 193, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6_3/mmc": {"enc": "13nOOObOODeOOO0", "full_symbol": "P6_3/m2/m2/c", "int_number": 194, "order": 24, "patterson_symmetry": "P6/mmm", "point_group": "6/mmm"}, "P6_322": {"enc": "03nOOObOODeOOO0", "full_symbol": "P6_322", "int_number": 182, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_3cm": {"enc": "03nOOObOODkOOD0", "full_symbol": "P6_3cm", "int_number": 185, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6_3mc": {"enc": "03nOOObOODkOOO0", "full_symbol": "P6_3mc", "int_number": 186, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6_4": {"enc": "02nOOCbOOO0", "full_symbol": "P6_4", "int_number": 172, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_422": {"enc": "03nOOCbOOOeOOC0", "full_symbol": "P6_422", "int_number": 181, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6_5": {"enc": "02nOOEbOOD0", "full_symbol": "P6_5", "int_number": 170, "order": 6, "patterson_symmetry": "P6/m", "point_group": "6"}, "P6_522": {"enc": "03nOOEbOODeOOE0", "full_symbol": "P6_522", "int_number": 179, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "622"}, "P6cc": {"enc": "03nOOObOOOkOOD0", "full_symbol": "P6cc", "int_number": 184, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "P6mm": {"enc": "03nOOObOOOkOOO0", "full_symbol": "P6mm", "int_number": 183, "order": 12, "patterson_symmetry": "P6/mmm", "point_group": "6mm"}, "Pa-3": {"enc": "13bDODcODDdOOO0", "full_symbol": "P2_1/a-3", "int_number": 205, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pba2": {"enc": "02bOOOjDDO0", "full_symbol": "Pba2", "int_number": 32, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pbam": {"enc": "12bOOOcDDO0", "full_symbol": "P2_1/b2_1/a2/m", "int_number": 55, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pban": {"enc": "03bOOOcOOOhDDO1BBO", "full_symbol": "P2/b2/a2/n", "int_number": 50, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbca": {"enc": "12bDODcODD0", "full_symbol": "P2_1/b2_1/c2_1/a", "int_number": 61, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbcm": {"enc": "12bOODcODD0", "full_symbol": "P2/b2_1/c2_1/m", "int_number": 57, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pbcn": {"enc": "12bDDDcOOD0", "full_symbol": "P2_1/b2/c2_1/n", "int_number": 60, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pca2_1": {"enc": "02bOODjDOO0", "full_symbol": "Pca2_1", "int_number": 29, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pcc2": {"enc": "02bOOOjOOD0", "full_symbol": "Pcc2", "int_number": 27, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pcca": {"enc": "12bDOOcOOD0", "full_symbol": "P2_1/c2/c2/a", "int_number": 54, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pccm": {"enc": "12bOOOcOOD0", "full_symbol": "P2/c2/c2/m", "int_number": 49, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pccn": {"enc": "12bDDOcODD0", "full_symbol": "P2_1/c2_1/c2/n", "int_number": 56, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pm-3": {"enc": "13bOOOcOOOdOOO0", "full_symbol": "P2/m-3", "int_number": 200, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pm-3m": {"enc": "14bOOOcOOOdOOOeOOO0", "full_symbol": "P4/m-32/m", "int_number": 221, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pm-3n": {"enc": "14bOOOcOOOdOOOeDDD0", "full_symbol": "P4_2/m-32/n", "int_number": 223, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pma2": {"enc": "02bOOOjDOO0", "full_symbol": "Pma2", "int_number": 28, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmc2_1": {"enc": "02bOODjOOD0", "full_symbol": "Pmc2_1", "int_number": 26, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmm2": {"enc": "02bOOOjOOO0", "full_symbol": "Pmm2", "int_number": 25, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmma": {"enc": "12bDOOcOOO0", "full_symbol": "P2_1/m2/m2/a", "int_number": 51, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmmm": {"enc": "12bOOOcOOO0", "full_symbol": "P2/m2/m2/m", "int_number": 47, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmmn": {"enc": "03bOOOcDDOhDDO1BBO", "full_symbol": "P2_1/m2_1/m2/n", "int_number": 59, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pmn2_1": {"enc": "02bDODjDOD0", "full_symbol": "Pmn2_1", "int_number": 31, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pmna": {"enc": "12bDODcDOD0", "full_symbol": "P2/m2/n2_1/a", "int_number": 53, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pn-3": {"enc": "04bOOOcOOOdOOOhDDD1YYY", "full_symbol": "P2/n-3", "int_number": 201, "order": 24, "patterson_symmetry": "Pm-3", "point_group": "m-3"}, "Pn-3m": {"enc": "05bOOOcOOOdOOOeDDDhDDD1YYY", "full_symbol": "P4_2/n-32/m", "int_number": 224, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pn-3n": {"enc": "05bOOOcOOOdOOOeOOOhDDD1YYY", "full_symbol": "P4/n-32/n", "int_number": 222, "order": 48, "patterson_symmetry": "Pm-3m", "point_group": "m-3m"}, "Pna2_1": {"enc": "02bOODjDDO0", "full_symbol": "Pna2_1", "int_number": 33, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnc2": {"enc": "02bOOOjODD0", "full_symbol": "Pnc2", "int_number": 30, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnma": {"enc": "12bDODcODO0", "full_symbol": "P2_1/n2_1/m2_1/a", "int_number": 62, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnn2": {"enc": "02bOOOjDDD0", "full_symbol": "Pnn2", "int_number": 34, "order": 4, "patterson_symmetry": "Pmmm", "point_group": "mm2"}, "Pnna": {"enc": "12bDOOcDDD0", "full_symbol": "P2/n2_1/n2/a", "int_number": 52, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnnm": {"enc": "12bOOOcDDD0", "full_symbol": "P2_1/n2_1/n2/m", "int_number": 58, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "Pnnn": {"enc": "03bOOOcOOOhDDD1BBB", "full_symbol": "P2/n2/n2/n", "int_number": 48, "order": 8, "patterson_symmetry": "Pmmm", "point_group": "mmm"}, "R-3": {"enc": "12aECCnOOO0", "full_symbol": "R-3", "int_number": 148, "order": 18, "patterson_symmetry": "R-3", "point_group": "-3"}, "R-3c": {"enc": "13aECCnOOOeOOD0", "full_symbol": "R-32/c", "int_number": 167, "order": 36, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R-3m": {"enc": "13aECCnOOOeOOO0", "full_symbol": "R-32/m", "int_number": 166, "order": 36, "patterson_symmetry": "R-3m", "point_group": "-3m"}, "R3": {"enc": "02aECCnOOO0", "full_symbol": "R3", "int_number": 146, "order": 9, "patterson_symmetry": "R-3", "point_group": "3"}, "R32": {"enc": "03aECCnOOOeOOO0", "full_symbol": "R32", "int_number": 155, "order": 18, "patterson_symmetry": "R-3m", "point_group": "32"}, "R3c": {"enc": "03aECCnOOOkOOD0", "full_symbol": "R3c", "int_number": 161, "order": 18, "patterson_symmetry": "R-3m", "point_group": "3m"}, "R3m": {"enc": "03aECCnOOOkOOO0", "full_symbol": "R3m", "int_number": 160, "order": 18, "patterson_symmetry": "R-3m", "point_group": "3m"}}, "translations": {"A": "1/6", "B": "1/4", "C": "1/3", "D": "1/2", "E": "2/3", "F": "3/4", "G": "5/6", "O": "0", "X": "-3/8", "Y": "-1/4", "Z": "-1/8"}}
diff --git a/src/pymatgen/symmetry/symm_ops.json b/src/pymatgen/symmetry/symm_ops.json
index 13927a5a1bd..0b845bdf5de 100644
--- a/src/pymatgen/symmetry/symm_ops.json
+++ b/src/pymatgen/symmetry/symm_ops.json
@@ -1 +1 @@
-[{"symops": ["x,y,z"], "universal_h_m": "P 1", "number": 1, "schoenflies": "C1^1", "hall": " P 1", "hermann_mauguin": "P 1", "crystal_class": "triclinic", "ncsym": ["x,y,z"]}, {"symops": ["x,y,z", "-x,-y,-z"], "universal_h_m": "P -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1", "hermann_mauguin": "P -1", "crystal_class": "triclinic", "ncsym": ["x,y,z", "-x,-y,-z"]}, {"symops": ["x,y,z", "-x,y,-z"], "universal_h_m": "P 1 2 1", "number": 3, "schoenflies": "C2^1", "hall": " P 2y", "hermann_mauguin": "P 1 2 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z"], "universal_h_m": "P 1 1 2", "number": 3, "schoenflies": "C2^1", "hall": " P 2", "hermann_mauguin": "P 1 1 2", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "x,-y,-z"], "universal_h_m": "P 2 1 1", "number": 3, "schoenflies": "C2^1", "hall": " P 2x", "hermann_mauguin": "P 2 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z"], "universal_h_m": "P 1 21 1", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb", "hermann_mauguin": "P 1 21 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2"], "universal_h_m": "P 1 1 21", "number": 4, "schoenflies": "C2^2", "hall": " P 2c", "hermann_mauguin": "P 1 1 21", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,-z"], "universal_h_m": "P 21 1 1", "number": 4, "schoenflies": "C2^2", "hall": " P 2xa", "hermann_mauguin": "P 21 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z"]}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " C 2y", "hermann_mauguin": "C 1 2 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " A 2y", "hermann_mauguin": "A 1 2 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " I 2y", "hermann_mauguin": "I 1 2 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2"], "universal_h_m": "A 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " A 2", "hermann_mauguin": "A 1 1 2", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "B 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " B 2", "hermann_mauguin": "B 1 1 2", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " I 2", "hermann_mauguin": "I 1 1 2", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2"], "universal_h_m": "B 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " B 2x", "hermann_mauguin": "B 2 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z"], "universal_h_m": "C 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " C 2x", "hermann_mauguin": "C 2 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2"], "universal_h_m": "I 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " I 2x", "hermann_mauguin": "I 2 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z"]}, {"symops": ["x,y,z", "x,-y,z"], "universal_h_m": "P 1 m 1", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y", "hermann_mauguin": "P 1 m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z"], "universal_h_m": "P 1 1 m", "number": 6, "schoenflies": "Cs^1", "hall": " P -2", "hermann_mauguin": "P 1 1 m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,y,z"], "universal_h_m": "P m 1 1", "number": 6, "schoenflies": "Cs^1", "hall": " P -2x", "hermann_mauguin": "P m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y,z+1/2"], "universal_h_m": "P 1 c 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc", "hermann_mauguin": "P 1 c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 n 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yac", "hermann_mauguin": "P 1 n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,z"], "universal_h_m": "P 1 a 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2ya", "hermann_mauguin": "P 1 a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z"], "universal_h_m": "P 1 1 a", "number": 7, "schoenflies": "Cs^2", "hall": " P -2a", "hermann_mauguin": "P 1 1 a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 1 n", "number": 7, "schoenflies": "Cs^2", "hall": " P -2ab", "hermann_mauguin": "P 1 1 n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z"], "universal_h_m": "P 1 1 b", "number": 7, "schoenflies": "Cs^2", "hall": " P -2b", "hermann_mauguin": "P 1 1 b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y+1/2,z"], "universal_h_m": "P b 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xb", "hermann_mauguin": "P b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "P n 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xbc", "hermann_mauguin": "P n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x,y,z+1/2"], "universal_h_m": "P c 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xc", "hermann_mauguin": "P c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y", "hermann_mauguin": "C 1 m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " A -2y", "hermann_mauguin": "A 1 m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " I -2y", "hermann_mauguin": "I 1 m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " A -2", "hermann_mauguin": "A 1 1 m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "B 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " B -2", "hermann_mauguin": "B 1 1 m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " I -2", "hermann_mauguin": "I 1 1 m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y,z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "B m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " B -2x", "hermann_mauguin": "B m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z"], "universal_h_m": "C m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " C -2x", "hermann_mauguin": "C m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " I -2x", "hermann_mauguin": "I m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 1 c 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yc", "hermann_mauguin": "C 1 c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A 1 n 1", "number": 9, "schoenflies": "Cs^4", "hall": " A -2yab", "hermann_mauguin": "A 1 n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I 1 a 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2ya", "hermann_mauguin": "I 1 a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 1 a 1", "number": 9, "schoenflies": "Cs^4", "hall": " A -2ya", "hermann_mauguin": "A 1 a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C 1 n 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yac", "hermann_mauguin": "C 1 n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I 1 c 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2yc", "hermann_mauguin": "I 1 c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 a", "number": 9, "schoenflies": "Cs^4", "hall": " A -2a", "hermann_mauguin": "A 1 1 a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,y,z+1/2", "x+1,y+1/2,-z+1/2"], "universal_h_m": "B 1 1 n", "number": 9, "schoenflies": "Cs^4", "hall": " B -2ab", "hermann_mauguin": "B 1 1 n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2"], "universal_h_m": "I 1 1 b", "number": 9, "schoenflies": "Cs^4", "hall": " I -2b", "hermann_mauguin": "I 1 1 b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B 1 1 b", "number": 9, "schoenflies": "Cs^4", "hall": " B -2b", "hermann_mauguin": "B 1 1 b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y+1/2,-z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2"], "universal_h_m": "A 1 1 n", "number": 9, "schoenflies": "Cs^4", "hall": " A -2ab", "hermann_mauguin": "A 1 1 n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 a", "number": 9, "schoenflies": "Cs^4", "hall": " I -2a", "hermann_mauguin": "I 1 1 a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "B b 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " B -2xb", "hermann_mauguin": "B b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x+1,y+1/2,z+1/2"], "universal_h_m": "C n 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2xac", "hermann_mauguin": "C n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,z+1/2"]}, {"symops": ["x,y,z", "-x,y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1"], "universal_h_m": "I c 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2xc", "hermann_mauguin": "I c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z+1/2"]}, {"symops": ["x,y,z", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "C c 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2xc", "hermann_mauguin": "C c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x+1,y+1/2,z+1/2"], "universal_h_m": "B n 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " B -2xab", "hermann_mauguin": "B n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,z"]}, {"symops": ["x,y,z", "-x,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1,z+1/2"], "universal_h_m": "I b 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2xb", "hermann_mauguin": "I b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "universal_h_m": "P 1 2/m 1", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y", "hermann_mauguin": "P 1 2/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "universal_h_m": "P 1 1 2/m", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2", "hermann_mauguin": "P 1 1 2/m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "universal_h_m": "P 2/m 1 1", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2x", "hermann_mauguin": "P 2/m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z"], "universal_h_m": "P 1 21/m 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb", "hermann_mauguin": "P 1 21/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z-1/2"], "universal_h_m": "P 1 1 21/m", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2c", "hermann_mauguin": "P 1 1 21/m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z-1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x-1/2,y,z"], "universal_h_m": "P 21/m 1 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2xa", "hermann_mauguin": "P 21/m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x-1/2,y,z"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y", "hermann_mauguin": "C 1 2/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-A 2y", "hermann_mauguin": "A 1 2/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2y", "hermann_mauguin": "I 1 2/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-A 2", "hermann_mauguin": "A 1 1 2/m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "B 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-B 2", "hermann_mauguin": "B 1 1 2/m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2", "hermann_mauguin": "I 1 1 2/m", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "B 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-B 2x", "hermann_mauguin": "B 2/m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2x", "hermann_mauguin": "C 2/m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2x", "hermann_mauguin": "I 2/m 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"], "universal_h_m": "P 1 2/c 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc", "hermann_mauguin": "P 1 2/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"], "universal_h_m": "P 1 2/n 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yac", "hermann_mauguin": "P 1 2/n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"], "universal_h_m": "P 1 2/a 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2ya", "hermann_mauguin": "P 1 2/a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"], "universal_h_m": "P 1 1 2/a", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2a", "hermann_mauguin": "P 1 1 2/a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"], "universal_h_m": "P 1 1 2/n", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2ab", "hermann_mauguin": "P 1 1 2/n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"], "universal_h_m": "P 1 1 2/b", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2b", "hermann_mauguin": "P 1 1 2/b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"], "universal_h_m": "P 2/b 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xb", "hermann_mauguin": "P 2/b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,-y,-z", "-x,y-1/2,z-1/2"], "universal_h_m": "P 2/n 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xbc", "hermann_mauguin": "P 2/n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,-y,-z", "-x,y-1/2,z-1/2"]}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"], "universal_h_m": "P 2/c 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xc", "hermann_mauguin": "P 2/c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"]}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y-1/2,z-1/2"], "universal_h_m": "P 1 21/c 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc", "hermann_mauguin": "P 1 21/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P 1 21/n 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2yn", "hermann_mauguin": "P 1 21/n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"], "universal_h_m": "P 1 21/a 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2yab", "hermann_mauguin": "P 1 21/a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2"], "universal_h_m": "P 1 1 21/a", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ac", "hermann_mauguin": "P 1 1 21/a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2"], "universal_h_m": "P 1 1 21/n", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2n", "hermann_mauguin": "P 1 1 21/n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2"], "universal_h_m": "P 1 1 21/b", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2bc", "hermann_mauguin": "P 1 1 21/b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"], "universal_h_m": "P 21/b 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xab", "hermann_mauguin": "P 21/b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "-x-1/2,y-1/2,z-1/2"], "universal_h_m": "P 21/n 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xn", "hermann_mauguin": "P 21/n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "-x-1/2,y-1/2,z-1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"], "universal_h_m": "P 21/c 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xac", "hermann_mauguin": "P 21/c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yc", "hermann_mauguin": "C 1 2/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A 1 2/n 1", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2yab", "hermann_mauguin": "A 1 2/n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I 1 2/a 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2ya", "hermann_mauguin": "I 1 2/a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A 1 2/a 1", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2ya", "hermann_mauguin": "A 1 2/a 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z-1/2"], "universal_h_m": "C 1 2/n 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yac", "hermann_mauguin": "C 1 2/n 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "I 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2yc", "hermann_mauguin": "I 1 2/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 2/a", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2a", "hermann_mauguin": "A 1 1 2/a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2"], "universal_h_m": "B 1 1 2/n", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2ab", "hermann_mauguin": "B 1 1 2/n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "I 1 1 2/b", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2b", "hermann_mauguin": "I 1 1 2/b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2"], "universal_h_m": "B 1 1 2/b", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2b", "hermann_mauguin": "B 1 1 2/b", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2"], "universal_h_m": "A 1 1 2/n", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2ab", "hermann_mauguin": "A 1 1 2/n", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 2/a", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2a", "hermann_mauguin": "I 1 1 2/a", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z", "x+1/2,y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y-1/2,z+1/2"], "universal_h_m": "B 2/b 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2xb", "hermann_mauguin": "B 2/b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"]}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2", "x+1/2,y+1/2,z", "x+1,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x,y+1/2,z-1/2"], "universal_h_m": "C 2/n 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2xac", "hermann_mauguin": "C 2/n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"]}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z"], "universal_h_m": "I 2/c 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2xc", "hermann_mauguin": "I 2/c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"]}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z-1/2"], "universal_h_m": "C 2/c 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2xc", "hermann_mauguin": "C 2/c 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z", "x+1/2,y,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x,y-1/2,z+1/2"], "universal_h_m": "B 2/n 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2xab", "hermann_mauguin": "B 2/n 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "I 2/b 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2xb", "hermann_mauguin": "I 2/b 1 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "universal_h_m": "P 2 2 2", "number": 16, "schoenflies": "D2^1", "hall": " P 2 2", "hermann_mauguin": "P 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"], "universal_h_m": "P 2 2 21", "number": 17, "schoenflies": "D2^2", "hall": " P 2c 2", "hermann_mauguin": "P 2 2 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"], "universal_h_m": "P 21 2 2", "number": 17, "schoenflies": "D2^2", "hall": " P 2a 2a", "hermann_mauguin": "P 21 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"], "universal_h_m": "P 2 21 2", "number": 17, "schoenflies": "D2^2", "hall": " P 2 2b", "hermann_mauguin": "P 2 21 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P 21 21 2", "number": 18, "schoenflies": "D2^3", "hall": " P 2 2ab", "hermann_mauguin": "P 21 21 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2"], "universal_h_m": "P 2 21 21", "number": 18, "schoenflies": "D2^3", "hall": " P 2bc 2", "hermann_mauguin": "P 2 21 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z"], "universal_h_m": "P 21 2 21", "number": 18, "schoenflies": "D2^3", "hall": " P 2ac 2ac", "hermann_mauguin": "P 21 2 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2"], "universal_h_m": "P 21 21 21", "number": 19, "schoenflies": "D2^4", "hall": " P 2ac 2ab", "hermann_mauguin": "P 21 21 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C 2 2 21", "number": 20, "schoenflies": "D2^5", "hall": " C 2c 2", "hermann_mauguin": "C 2 2 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 21 2 2", "number": 20, "schoenflies": "D2^5", "hall": " A 2a 2a", "hermann_mauguin": "A 21 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B 2 21 2", "number": 20, "schoenflies": "D2^5", "hall": " B 2 2b", "hermann_mauguin": "B 2 21 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " C 2 2", "hermann_mauguin": "C 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " A 2 2", "hermann_mauguin": "A 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " B 2 2", "hermann_mauguin": "B 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "F 2 2 2", "number": 22, "schoenflies": "D2^7", "hall": " F 2 2", "hermann_mauguin": "F 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 2 2 2", "number": 23, "schoenflies": "D2^8", "hall": " I 2 2", "hermann_mauguin": "I 2 2 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1"], "universal_h_m": "I 21 21 21", "number": 24, "schoenflies": "D2^9", "hall": " I 2b 2c", "hermann_mauguin": "I 21 21 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m 2", "number": 25, "schoenflies": "C2v^1", "hall": " P 2 -2", "hermann_mauguin": "P m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "universal_h_m": "P 2 m m", "number": 25, "schoenflies": "C2v^1", "hall": " P -2 2", "hermann_mauguin": "P 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "universal_h_m": "P m 2 m", "number": 25, "schoenflies": "C2v^1", "hall": " P -2 -2", "hermann_mauguin": "P m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "universal_h_m": "P m c 21", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2", "hermann_mauguin": "P m c 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "universal_h_m": "P c m 21", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2c", "hermann_mauguin": "P c m 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"], "universal_h_m": "P 21 m a", "number": 26, "schoenflies": "C2v^2", "hall": " P -2a 2a", "hermann_mauguin": "P 21 m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"], "universal_h_m": "P 21 a m", "number": 26, "schoenflies": "C2v^2", "hall": " P -2 2a", "hermann_mauguin": "P 21 a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "P b 21 m", "number": 26, "schoenflies": "C2v^2", "hall": " P -2 -2b", "hermann_mauguin": "P b 21 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "universal_h_m": "P m 21 b", "number": 26, "schoenflies": "C2v^2", "hall": " P -2b -2", "hermann_mauguin": "P m 21 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "P c c 2", "number": 27, "schoenflies": "C2v^3", "hall": " P 2 -2c", "hermann_mauguin": "P c c 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "universal_h_m": "P 2 a a", "number": 27, "schoenflies": "C2v^3", "hall": " P -2a 2", "hermann_mauguin": "P 2 a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "universal_h_m": "P b 2 b", "number": 27, "schoenflies": "C2v^3", "hall": " P -2b -2b", "hermann_mauguin": "P b 2 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "universal_h_m": "P m a 2", "number": 28, "schoenflies": "C2v^4", "hall": " P 2 -2a", "hermann_mauguin": "P m a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "universal_h_m": "P b m 2", "number": 28, "schoenflies": "C2v^4", "hall": " P 2 -2b", "hermann_mauguin": "P b m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"], "universal_h_m": "P 2 m b", "number": 28, "schoenflies": "C2v^4", "hall": " P -2b 2", "hermann_mauguin": "P 2 m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"], "universal_h_m": "P 2 c m", "number": 28, "schoenflies": "C2v^4", "hall": " P -2c 2", "hermann_mauguin": "P 2 c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "universal_h_m": "P c 2 m", "number": 28, "schoenflies": "C2v^4", "hall": " P -2c -2c", "hermann_mauguin": "P c 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "universal_h_m": "P m 2 a", "number": 28, "schoenflies": "C2v^4", "hall": " P -2a -2a", "hermann_mauguin": "P m 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P c a 21", "number": 29, "schoenflies": "C2v^5", "hall": " P 2c -2ac", "hermann_mauguin": "P c a 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"], "universal_h_m": "P b c 21", "number": 29, "schoenflies": "C2v^5", "hall": " P 2c -2b", "hermann_mauguin": "P b c 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,-y,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 21 a b", "number": 29, "schoenflies": "C2v^5", "hall": " P -2b 2a", "hermann_mauguin": "P 21 a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "x+1/2,-y,-z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x+1/2,-y,-z", "x,-y,z+1/2"], "universal_h_m": "P 21 c a", "number": 29, "schoenflies": "C2v^5", "hall": " P -2ac 2a", "hermann_mauguin": "P 21 c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x+1/2,-y,-z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P c 21 b", "number": 29, "schoenflies": "C2v^5", "hall": " P -2bc -2c", "hermann_mauguin": "P c 21 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "P b 21 a", "number": 29, "schoenflies": "C2v^5", "hall": " P -2a -2ab", "hermann_mauguin": "P b 21 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "P n c 2", "number": 30, "schoenflies": "C2v^6", "hall": " P 2 -2bc", "hermann_mauguin": "P n c 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P c n 2", "number": 30, "schoenflies": "C2v^6", "hall": " P 2 -2ac", "hermann_mauguin": "P c n 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 2 n a", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ac 2", "hermann_mauguin": "P 2 n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 2 a n", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ab 2", "hermann_mauguin": "P 2 a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"], "universal_h_m": "P b 2 n", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ab -2ab", "hermann_mauguin": "P b 2 n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y,-z"], "universal_h_m": "P n 2 b", "number": 30, "schoenflies": "C2v^6", "hall": " P -2bc -2bc", "hermann_mauguin": "P n 2 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P m n 21", "number": 31, "schoenflies": "C2v^7", "hall": " P 2ac -2", "hermann_mauguin": "P m n 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "universal_h_m": "P n m 21", "number": 31, "schoenflies": "C2v^7", "hall": " P 2bc -2bc", "hermann_mauguin": "P n m 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x,-y,z"], "universal_h_m": "P 21 m n", "number": 31, "schoenflies": "C2v^7", "hall": " P -2ab 2ab", "hermann_mauguin": "P 21 m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 21 n m", "number": 31, "schoenflies": "C2v^7", "hall": " P -2 2ac", "hermann_mauguin": "P 21 n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "P n 21 m", "number": 31, "schoenflies": "C2v^7", "hall": " P -2 -2bc", "hermann_mauguin": "P n 21 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P m 21 n", "number": 31, "schoenflies": "C2v^7", "hall": " P -2ab -2", "hermann_mauguin": "P m 21 n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P b a 2", "number": 32, "schoenflies": "C2v^8", "hall": " P 2 -2ab", "hermann_mauguin": "P b a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "x,-y,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 2 c b", "number": 32, "schoenflies": "C2v^8", "hall": " P -2bc 2", "hermann_mauguin": "P 2 c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "x,-y,-z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"], "universal_h_m": "P c 2 a", "number": 32, "schoenflies": "C2v^8", "hall": " P -2ac -2ac", "hermann_mauguin": "P c 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P n a 21", "number": 33, "schoenflies": "C2v^9", "hall": " P 2c -2n", "hermann_mauguin": "P n a 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P b n 21", "number": 33, "schoenflies": "C2v^9", "hall": " P 2c -2ab", "hermann_mauguin": "P b n 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "x+1/2,-y,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 21 n b", "number": 33, "schoenflies": "C2v^9", "hall": " P -2bc 2a", "hermann_mauguin": "P 21 n b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "x+1/2,-y,-z", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 21 c n", "number": 33, "schoenflies": "C2v^9", "hall": " P -2n 2a", "hermann_mauguin": "P 21 c n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P c 21 n", "number": 33, "schoenflies": "C2v^9", "hall": " P -2n -2ac", "hermann_mauguin": "P c 21 n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P n 21 a", "number": 33, "schoenflies": "C2v^9", "hall": " P -2ac -2n", "hermann_mauguin": "P n 21 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P n n 2", "number": 34, "schoenflies": "C2v^10", "hall": " P 2 -2n", "hermann_mauguin": "P n n 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x,-y,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 2 n n", "number": 34, "schoenflies": "C2v^10", "hall": " P -2n 2", "hermann_mauguin": "P 2 n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x,-y,-z", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y,-z"], "universal_h_m": "P n 2 n", "number": 34, "schoenflies": "C2v^10", "hall": " P -2n -2n", "hermann_mauguin": "P n 2 n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m 2", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2", "hermann_mauguin": "C m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 2 m m", "number": 35, "schoenflies": "C2v^11", "hall": " A -2 2", "hermann_mauguin": "A 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B m 2 m", "number": 35, "schoenflies": "C2v^11", "hall": " B -2 -2", "hermann_mauguin": "B m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C m c 21", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2", "hermann_mauguin": "C m c 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m 21", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2c", "hermann_mauguin": "C c m 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 21 m a", "number": 36, "schoenflies": "C2v^12", "hall": " A -2a 2a", "hermann_mauguin": "A 21 m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 21 a m", "number": 36, "schoenflies": "C2v^12", "hall": " A -2 2a", "hermann_mauguin": "A 21 a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B b 21 m", "number": 36, "schoenflies": "C2v^12", "hall": " B -2 -2b", "hermann_mauguin": "B b 21 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B m 21 b", "number": 36, "schoenflies": "C2v^12", "hall": " B -2b -2", "hermann_mauguin": "B m 21 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C c c 2", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c", "hermann_mauguin": "C c c 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 2 a a", "number": 37, "schoenflies": "C2v^13", "hall": " A -2a 2", "hermann_mauguin": "A 2 a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B b 2 b", "number": 37, "schoenflies": "C2v^13", "hall": " B -2b -2b", "hermann_mauguin": "B b 2 b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m 2", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2", "hermann_mauguin": "A m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B m m 2", "number": 38, "schoenflies": "C2v^14", "hall": " B 2 -2", "hermann_mauguin": "B m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B 2 m m", "number": 38, "schoenflies": "C2v^14", "hall": " B -2 2", "hermann_mauguin": "B 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 2 m m", "number": 38, "schoenflies": "C2v^14", "hall": " C -2 2", "hermann_mauguin": "C 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C m 2 m", "number": 38, "schoenflies": "C2v^14", "hall": " C -2 -2", "hermann_mauguin": "C m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A m 2 m", "number": 38, "schoenflies": "C2v^14", "hall": " A -2 -2", "hermann_mauguin": "A m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1,z+1/2", "x,-y+1,z+1/2"], "universal_h_m": "A e m 2", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b", "hermann_mauguin": "A e m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1,y,z+1/2", "x+1,-y,z+1/2"], "universal_h_m": "B m e 2", "number": 39, "schoenflies": "C2v^15", "hall": " B 2 -2a", "hermann_mauguin": "B m e 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "x+1,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1,-y,z+1/2"], "universal_h_m": "B 2 e m", "number": 39, "schoenflies": "C2v^15", "hall": " B -2a 2", "hermann_mauguin": "B 2 e m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1,-y+1/2,z"], "universal_h_m": "C 2 m e", "number": 39, "schoenflies": "C2v^15", "hall": " C -2a 2", "hermann_mauguin": "C 2 m e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z", "-x+1,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C m 2 e", "number": 39, "schoenflies": "C2v^15", "hall": " C -2a -2a", "hermann_mauguin": "C m 2 e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1,-z+1/2", "-x,y+1,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A e 2 m", "number": 39, "schoenflies": "C2v^15", "hall": " A -2b -2b", "hermann_mauguin": "A e 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a 2", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a", "hermann_mauguin": "A m a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "B b m 2", "number": 40, "schoenflies": "C2v^16", "hall": " B 2 -2b", "hermann_mauguin": "B b m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "B 2 m b", "number": 40, "schoenflies": "C2v^16", "hall": " B -2b 2", "hermann_mauguin": "B 2 m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 2 c m", "number": 40, "schoenflies": "C2v^16", "hall": " C -2c 2", "hermann_mauguin": "C 2 c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z"], "universal_h_m": "C c 2 m", "number": 40, "schoenflies": "C2v^16", "hall": " C -2c -2c", "hermann_mauguin": "C c 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A m 2 a", "number": 40, "schoenflies": "C2v^16", "hall": " A -2a -2a", "hermann_mauguin": "A m 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A e a 2", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab", "hermann_mauguin": "A e a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B b e 2", "number": 41, "schoenflies": "C2v^17", "hall": " B 2 -2ab", "hermann_mauguin": "B b e 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "x+1,y+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B 2 e b", "number": 41, "schoenflies": "C2v^17", "hall": " B -2ab 2", "hermann_mauguin": "B 2 e b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C 2 e b", "number": 41, "schoenflies": "C2v^17", "hall": " C -2ac 2", "hermann_mauguin": "C 2 e b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "-x+1/2,y+1/2,-z"], "universal_h_m": "C c 2 e", "number": 41, "schoenflies": "C2v^17", "hall": " C -2ac -2ac", "hermann_mauguin": "C c 2 e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A e 2 a", "number": 41, "schoenflies": "C2v^17", "hall": " A -2ab -2ab", "hermann_mauguin": "A e 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m 2", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2", "hermann_mauguin": "F m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "F 2 m m", "number": 42, "schoenflies": "C2v^18", "hall": " F -2 2", "hermann_mauguin": "F 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "F m 2 m", "number": 42, "schoenflies": "C2v^18", "hall": " F -2 -2", "hermann_mauguin": "F m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/4,y+1/4,z+1/4", "x+3/4,-y+3/4,z+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/4,y+3/4,z+3/4", "x+3/4,-y+5/4,z+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+3/4,y+1/4,z+3/4", "x+5/4,-y+3/4,z+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+3/4,y+3/4,z+1/4", "x+5/4,-y+5/4,z+1/4"], "universal_h_m": "F d d 2", "number": 43, "schoenflies": "C2v^19", "hall": " F 2 -2d", "hermann_mauguin": "F d d 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/4,y+1/4,z+1/4", "x+3/4,-y+3/4,z+1/4"]}, {"symops": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "x,-y,-z", "x+1/4,-y+1/4,z+1/4", "x,y+1/2,z+1/2", "x+1/4,y+3/4,-z+3/4", "x,-y+1/2,-z+1/2", "x+1/4,-y+3/4,z+3/4", "x+1/2,y,z+1/2", "x+3/4,y+1/4,-z+3/4", "x+1/2,-y,-z+1/2", "x+3/4,-y+1/4,z+3/4", "x+1/2,y+1/2,z", "x+3/4,y+3/4,-z+1/4", "x+1/2,-y+1/2,-z", "x+3/4,-y+3/4,z+1/4"], "universal_h_m": "F 2 d d", "number": 43, "schoenflies": "C2v^19", "hall": " F -2d 2", "hermann_mauguin": "F 2 d d", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "x,-y,-z", "x+1/4,-y+1/4,z+1/4"]}, {"symops": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "-x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "-x+1/2,y+1,-z+1/2", "x+1/2,y,z+1/2", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "-x+1,y+1/2,-z+1/2", "x+1/2,y+1/2,z", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "-x+1,y+1,-z"], "universal_h_m": "F d 2 d", "number": 43, "schoenflies": "C2v^19", "hall": " F -2d -2d", "hermann_mauguin": "F d 2 d", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m 2", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2", "hermann_mauguin": "I m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 2 m m", "number": 44, "schoenflies": "C2v^20", "hall": " I -2 2", "hermann_mauguin": "I 2 m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I m 2 m", "number": 44, "schoenflies": "C2v^20", "hall": " I -2 -2", "hermann_mauguin": "I m 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I b a 2", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c", "hermann_mauguin": "I b a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I 2 c b", "number": 45, "schoenflies": "C2v^21", "hall": " I -2a 2", "hermann_mauguin": "I 2 c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I c 2 a", "number": 45, "schoenflies": "C2v^21", "hall": " I -2b -2b", "hermann_mauguin": "I c 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I m a 2", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a", "hermann_mauguin": "I m a 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "I b m 2", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2b", "hermann_mauguin": "I b m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "I 2 m b", "number": 46, "schoenflies": "C2v^22", "hall": " I -2b 2", "hermann_mauguin": "I 2 m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I 2 c m", "number": 46, "schoenflies": "C2v^22", "hall": " I -2c 2", "hermann_mauguin": "I 2 c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1", "-x+1/2,y+1/2,z+1", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I c 2 m", "number": 46, "schoenflies": "C2v^22", "hall": " I -2c -2c", "hermann_mauguin": "I c 2 m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I m 2 a", "number": 46, "schoenflies": "C2v^22", "hall": " I -2a -2a", "hermann_mauguin": "I m 2 a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m m", "number": 47, "schoenflies": "D2h^1", "hall": "-P 2 2", "hermann_mauguin": "P m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P n n n :1", "number": 48, "schoenflies": "D2h^2", "hall": " P 2 2 -1n", "hermann_mauguin": "P n n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P n n n :2", "number": 48, "schoenflies": "D2h^2", "hall": "-P 2ab 2bc", "hermann_mauguin": "P n n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P c c m", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2 2c", "hermann_mauguin": "P c c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "universal_h_m": "P m a a", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2a 2", "hermann_mauguin": "P m a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "universal_h_m": "P b m b", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2b 2b", "hermann_mauguin": "P b m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P b a n :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1ab", "hermann_mauguin": "P b a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"], "universal_h_m": "P b a n :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2ab 2b", "hermann_mauguin": "P b a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "P n c b :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1bc", "hermann_mauguin": "P n c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P n c b :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2b 2bc", "hermann_mauguin": "P n c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P c n a :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1ac", "hermann_mauguin": "P c n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P c n a :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2a 2c", "hermann_mauguin": "P c n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "universal_h_m": "P m m a", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a", "hermann_mauguin": "P m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"], "universal_h_m": "P m m b", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2b 2", "hermann_mauguin": "P m m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "universal_h_m": "P b m m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2 2b", "hermann_mauguin": "P b m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"], "universal_h_m": "P c m m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2c 2c", "hermann_mauguin": "P c m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"], "universal_h_m": "P m c m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2c 2", "hermann_mauguin": "P m c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "universal_h_m": "P m a m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2 2a", "hermann_mauguin": "P m a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P n n a", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2a 2bc", "hermann_mauguin": "P n n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P n n b", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2b 2n", "hermann_mauguin": "P n n b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P b n n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2n 2b", "hermann_mauguin": "P b n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P c n n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2ab 2c", "hermann_mauguin": "P c n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z-1/2", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P n c n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2ab 2n", "hermann_mauguin": "P n c n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P n a n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2n 2bc", "hermann_mauguin": "P n a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P m n a", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ac 2", "hermann_mauguin": "P m n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x,-y,z"], "universal_h_m": "P n m b", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2bc 2bc", "hermann_mauguin": "P n m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"], "universal_h_m": "P b m n", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ab 2ab", "hermann_mauguin": "P b m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P c n m", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2 2ac", "hermann_mauguin": "P c n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z-1/2", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P n c m", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2 2bc", "hermann_mauguin": "P n c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z-1/2", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P m a n", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ab 2", "hermann_mauguin": "P m a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P c c a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2a 2ac", "hermann_mauguin": "P c c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P c c b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2b 2c", "hermann_mauguin": "P c c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P b a a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2a 2b", "hermann_mauguin": "P b a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P c a a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2ac 2c", "hermann_mauguin": "P c a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z-1/2", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z", "x,-y,z-1/2"], "universal_h_m": "P b c b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2bc 2b", "hermann_mauguin": "P b c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"], "universal_h_m": "P b a b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2b 2ab", "hermann_mauguin": "P b a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P b a m", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2 2ab", "hermann_mauguin": "P b a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P m c b", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2bc 2", "hermann_mauguin": "P m c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"], "universal_h_m": "P c m a", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2ac 2ac", "hermann_mauguin": "P c m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P c c n", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2ab 2ac", "hermann_mauguin": "P c c n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z-1/2", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P n a a", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2ac 2bc", "hermann_mauguin": "P n a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P b n b", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2bc 2ab", "hermann_mauguin": "P b n b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P b c m", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2c 2b", "hermann_mauguin": "P b c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P c a m", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2c 2ac", "hermann_mauguin": "P c a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z", "x,-y,z-1/2"], "universal_h_m": "P m c a", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2ac 2a", "hermann_mauguin": "P m c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P m a b", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2b 2a", "hermann_mauguin": "P m a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z", "x,-y-1/2,z"], "universal_h_m": "P b m a", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2a 2ab", "hermann_mauguin": "P b m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P c m b", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2bc 2c", "hermann_mauguin": "P c m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z-1/2", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P n n m", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2 2n", "hermann_mauguin": "P n n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P m n n", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2n 2", "hermann_mauguin": "P m n n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y,z"], "universal_h_m": "P n m n", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2n 2n", "hermann_mauguin": "P n m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m n :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2 2ab -1ab", "hermann_mauguin": "P m m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z", "x,-y-1/2,z"], "universal_h_m": "P m m n :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2ab 2a", "hermann_mauguin": "P m m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "universal_h_m": "P n m m :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2bc 2 -1bc", "hermann_mauguin": "P n m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P n m m :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2c 2bc", "hermann_mauguin": "P n m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z-1/2", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P m n m :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2ac 2ac -1ac", "hermann_mauguin": "P m n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P m n m :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2c 2a", "hermann_mauguin": "P m n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x,-y,z-1/2"], "universal_h_m": "P b c n", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2n 2ab", "hermann_mauguin": "P b c n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P c a n", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2n 2c", "hermann_mauguin": "P c a n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z-1/2", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P n c a", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2a 2n", "hermann_mauguin": "P n c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P n a b", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2bc 2n", "hermann_mauguin": "P n a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P b n a", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2ac 2b", "hermann_mauguin": "P b n a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P c n b", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2b 2ac", "hermann_mauguin": "P c n b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P b c a", "number": 61, "schoenflies": "D2h^15", "hall": "-P 2ac 2ab", "hermann_mauguin": "P b c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P c a b", "number": 61, "schoenflies": "D2h^15", "hall": "-P 2bc 2ac", "hermann_mauguin": "P c a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P n m a", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2ac 2n", "hermann_mauguin": "P n m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P m n b", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2bc 2a", "hermann_mauguin": "P m n b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P b n m", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2c 2ab", "hermann_mauguin": "P b n m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P c m n", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2n 2ac", "hermann_mauguin": "P c m n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P m c n", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2n 2a", "hermann_mauguin": "P m c n", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P n a m", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2c 2n", "hermann_mauguin": "P n a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C m c m", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2", "hermann_mauguin": "C m c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "-x+1/2,y+1/2,z-1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m m", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2c", "hermann_mauguin": "C c m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x-1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m a", "number": 63, "schoenflies": "D2h^17", "hall": "-A 2a 2a", "hermann_mauguin": "A m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x-1/2,y+1/2,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a m", "number": 63, "schoenflies": "D2h^17", "hall": "-A 2 2a", "hermann_mauguin": "A m a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B b m m", "number": 63, "schoenflies": "D2h^17", "hall": "-B 2 2b", "hermann_mauguin": "B b m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B m m b", "number": 63, "schoenflies": "D2h^17", "hall": "-B 2b 2", "hermann_mauguin": "B m m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z-1/2", "-x+1/2,y+1/2,z", "x,-y+1/2,z-1/2"], "universal_h_m": "C m c e", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2", "hermann_mauguin": "C m c e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z-1/2", "-x,y+1/2,z-1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m e", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2ac", "hermann_mauguin": "C c m e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-x-1/2,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A e m a", "number": 64, "schoenflies": "D2h^18", "hall": "-A 2ab 2ab", "hermann_mauguin": "A e m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x-1/2,y,z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A e a m", "number": 64, "schoenflies": "D2h^18", "hall": "-A 2 2ab", "hermann_mauguin": "A e a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y-1/2,z+1/2", "x,-y-1/2,z+1/2"], "universal_h_m": "B b e m", "number": 64, "schoenflies": "D2h^18", "hall": "-B 2 2ab", "hermann_mauguin": "B b e m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,-y-1/2,z+1/2"], "universal_h_m": "B m e b", "number": 64, "schoenflies": "D2h^18", "hall": "-B 2ab 2", "hermann_mauguin": "B m e b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2", "hermann_mauguin": "C m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-A 2 2", "hermann_mauguin": "A m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-B 2 2", "hermann_mauguin": "B m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z-1/2", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C c c m", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c", "hermann_mauguin": "C c c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a a", "number": 66, "schoenflies": "D2h^20", "hall": "-A 2a 2", "hermann_mauguin": "A m a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B b m b", "number": 66, "schoenflies": "D2h^20", "hall": "-B 2b 2b", "hermann_mauguin": "B b m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z", "x,-y+1/2,z"], "universal_h_m": "C m m a", "number": 67, "schoenflies": "D2h^21", "hall": "-C 2a 2", "hermann_mauguin": "C m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m b", "number": 67, "schoenflies": "D2h^21", "hall": "-C 2a 2a", "hermann_mauguin": "C m m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1,z+1/2", "x,-y+1,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A b m m", "number": 67, "schoenflies": "D2h^21", "hall": "-A 2b 2b", "hermann_mauguin": "A b m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1,-z+1/2", "-x,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "A c m m", "number": 67, "schoenflies": "D2h^21", "hall": "-A 2 2b", "hermann_mauguin": "A c m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1,-y,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B m c m", "number": 67, "schoenflies": "D2h^21", "hall": "-B 2 2a", "hermann_mauguin": "B m c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B m a m", "number": 67, "schoenflies": "D2h^21", "hall": "-B 2a 2", "hermann_mauguin": "B m a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1,-y+1/2,-z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C c c e :1", "number": 68, "schoenflies": "D2h^22", "hall": " C 2 2 -1ac", "hermann_mauguin": "C c c e", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z-1/2", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C c c a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-C 2a 2ac", "hermann_mauguin": "C c c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z-1/2", "x,-y+1/2,z-1/2"], "universal_h_m": "C c c b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-C 2a 2c", "hermann_mauguin": "C c c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x+1/2,-y+1,-z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A e a a :1", "number": 68, "schoenflies": "D2h^22", "hall": " A 2 2 -1ab", "hermann_mauguin": "A e a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x,y,z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A b a a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-A 2a 2b", "hermann_mauguin": "A b a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x,-y+1,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-x,y,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A c a a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-A 2ab 2b", "hermann_mauguin": "A c a a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1,-y+1/2,-z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B b e b :1", "number": 68, "schoenflies": "D2h^22", "hall": " B 2 2 -1ab", "hermann_mauguin": "B b e b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B b c b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-B 2ab 2b", "hermann_mauguin": "B b c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x,y-1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B b a b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-B 2b 2ab", "hermann_mauguin": "B b a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m m", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2", "hermann_mauguin": "F m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x+1/4,-y+3/4,-z+3/4", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "x+1/4,-y+3/4,z+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+3/4,-y+1/4,-z+3/4", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "x+3/4,-y+1/4,z+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+3/4,-y+3/4,-z+1/4", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "x+3/4,-y+3/4,z+1/4"], "universal_h_m": "F d d d :1", "number": 70, "schoenflies": "D2h^24", "hall": " F 2 2 -1d", "hermann_mauguin": "F d d d", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4"]}, {"symops": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "x,y+1/2,z+1/2", "-x+1/4,-y+3/4,z+1/2", "x,-y+3/4,-z+3/4", "-x+1/4,y+1/2,-z+3/4", "-x,-y+1/2,-z+1/2", "x-1/4,y+1/4,-z+1/2", "-x,y+1/4,z+1/4", "x-1/4,-y+1/2,z+1/4", "x+1/2,y,z+1/2", "-x+3/4,-y+1/4,z+1/2", "x+1/2,-y+1/4,-z+3/4", "-x+3/4,y,-z+3/4", "-x+1/2,-y,-z+1/2", "x+1/4,y-1/4,-z+1/2", "-x+1/2,y-1/4,z+1/4", "x+1/4,-y,z+1/4", "x+1/2,y+1/2,z", "-x+3/4,-y+3/4,z", "x+1/2,-y+3/4,-z+1/4", "-x+3/4,y+1/2,-z+1/4", "-x+1/2,-y+1/2,-z", "x+1/4,y+1/4,-z", "-x+1/2,y+1/4,z-1/4", "x+1/4,-y+1/2,z-1/4"], "universal_h_m": "F d d d :2", "number": 70, "schoenflies": "D2h^24", "hall": "-F 2uv 2vw", "hermann_mauguin": "F d d d", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2", "hermann_mauguin": "I m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "I b a m", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c", "hermann_mauguin": "I b a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I m c b", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2a 2", "hermann_mauguin": "I m c b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I c m a", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2b 2b", "hermann_mauguin": "I c m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b c a", "number": 73, "schoenflies": "D2h^27", "hall": "-I 2b 2c", "hermann_mauguin": "I b c a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I c a b", "number": 73, "schoenflies": "D2h^27", "hall": "-I 2a 2b", "hermann_mauguin": "I c a b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m a", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2b 2", "hermann_mauguin": "I m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m b", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2a 2a", "hermann_mauguin": "I m m b", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I b m m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2c 2c", "hermann_mauguin": "I b m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I c m m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2 2b", "hermann_mauguin": "I c m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I m c m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2 2a", "hermann_mauguin": "I m c m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "I m a m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2c 2", "hermann_mauguin": "I m a m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"], "universal_h_m": "P 4", "number": 75, "schoenflies": "C4^1", "hall": " P 4", "hermann_mauguin": "P 4", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"]}, {"symops": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4"], "universal_h_m": "P 41", "number": 76, "schoenflies": "C4^2", "hall": " P 4w", "hermann_mauguin": "P 41", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2"], "universal_h_m": "P 42", "number": 77, "schoenflies": "C4^3", "hall": " P 4c", "hermann_mauguin": "P 42", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4"], "universal_h_m": "P 43", "number": 78, "schoenflies": "C4^4", "hall": " P 4cw", "hermann_mauguin": "P 43", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2"], "universal_h_m": "I 4", "number": 79, "schoenflies": "C4^5", "hall": " I 4", "hermann_mauguin": "I 4", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4"], "universal_h_m": "I 41", "number": 80, "schoenflies": "C4^6", "hall": " I 4bw", "hermann_mauguin": "I 41", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"], "universal_h_m": "P -4", "number": 81, "schoenflies": "S4^1", "hall": " P -4", "hermann_mauguin": "P -4", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "I -4", "number": 82, "schoenflies": "S4^2", "hall": " I -4", "hermann_mauguin": "I -4", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "universal_h_m": "P 4/m", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4", "hermann_mauguin": "P 4/m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2"], "universal_h_m": "P 42/m", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c", "hermann_mauguin": "P 42/m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "universal_h_m": "P 4/n :1", "number": 85, "schoenflies": "C4h^3", "hall": " P 4ab -1ab", "hermann_mauguin": "P 4/n", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z"], "universal_h_m": "P 4/n :2", "number": 85, "schoenflies": "C4h^3", "hall": "-P 4a", "hermann_mauguin": "P 4/n", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"], "universal_h_m": "P 42/n :1", "number": 86, "schoenflies": "C4h^4", "hall": " P 4n -1n", "hermann_mauguin": "P 42/n", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2"], "universal_h_m": "P 42/n :2", "number": 86, "schoenflies": "C4h^4", "hall": "-P 4bc", "hermann_mauguin": "P 42/n", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "I 4/m", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4", "hermann_mauguin": "I 4/m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z"], "universal_h_m": "I 41/a :1", "number": 88, "schoenflies": "C4h^6", "hall": " I 4bw -1bw", "hermann_mauguin": "I 41/a", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2"]}, {"symops": ["x,y,z", "-y+3/4,x+1/4,z+1/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+3/4", "-x,-y,-z", "y-3/4,-x-1/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-3/4,x-3/4,-z-3/4", "x+1/2,y+1/2,z+1/2", "-y+5/4,x+3/4,z+3/4", "-x+1,-y+1/2,z+1", "y+5/4,-x+5/4,z+5/4", "-x+1/2,-y+1/2,-z+1/2", "y-1/4,-x+1/4,-z+1/4", "x,y+1/2,-z", "-y-1/4,x-1/4,-z-1/4"], "universal_h_m": "I 41/a :2", "number": 88, "schoenflies": "C4h^6", "hall": "-I 4ad", "hermann_mauguin": "I 41/a", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+3/4,x+1/4,z+1/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+3/4", "-x,-y,-z", "y-3/4,-x-1/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-3/4,x-3/4,-z-3/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"], "universal_h_m": "P 4 2 2", "number": 89, "schoenflies": "D4^1", "hall": " P 4 2", "hermann_mauguin": "P 4 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z"], "universal_h_m": "P 4 21 2", "number": 90, "schoenflies": "D4^2", "hall": " P 4ab 2ab", "hermann_mauguin": "P 4 21 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z"]}, {"symops": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4", "x,-y,-z+1/2", "y,x,-z+3/4", "-x,y,-z", "-y,-x,-z+1/4"], "universal_h_m": "P 41 2 2", "number": 91, "schoenflies": "D4^3", "hall": " P 4w 2c", "hermann_mauguin": "P 41 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4", "x,-y,-z+1/2", "y,x,-z+3/4", "-x,y,-z", "-y,-x,-z+1/4"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+3/4", "x+1/2,-y+1/2,-z+3/4", "y,x,-z", "-x+1/2,y+1/2,-z+1/4", "-y,-x,-z+1/2"], "universal_h_m": "P 41 21 2", "number": 92, "schoenflies": "D4^4", "hall": " P 4abw 2nw", "hermann_mauguin": "P 41 21 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+3/4", "x+1/2,-y+1/2,-z+3/4", "y,x,-z", "-x+1/2,y+1/2,-z+1/4", "-y,-x,-z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2"], "universal_h_m": "P 42 2 2", "number": 93, "schoenflies": "D4^5", "hall": " P 4c 2", "hermann_mauguin": "P 42 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z"], "universal_h_m": "P 42 21 2", "number": 94, "schoenflies": "D4^6", "hall": " P 4n 2n", "hermann_mauguin": "P 42 21 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z"]}, {"symops": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4", "x,-y,-z+1/2", "y,x,-z+1/4", "-x,y,-z", "-y,-x,-z+3/4"], "universal_h_m": "P 43 2 2", "number": 95, "schoenflies": "D4^7", "hall": " P 4cw 2c", "hermann_mauguin": "P 43 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4", "x,-y,-z+1/2", "y,x,-z+1/4", "-x,y,-z", "-y,-x,-z+3/4"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+3/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+1/4", "x+1/2,-y+1/2,-z+1/4", "y,x,-z", "-x+1/2,y+1/2,-z+3/4", "-y,-x,-z+1/2"], "universal_h_m": "P 43 21 2", "number": 96, "schoenflies": "D4^8", "hall": " P 4nw 2abw", "hermann_mauguin": "P 43 21 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+3/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+1/4", "x+1/2,-y+1/2,-z+1/4", "y,x,-z", "-x+1/2,y+1/2,-z+3/4", "-y,-x,-z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I 4 2 2", "number": 97, "schoenflies": "D4^9", "hall": " I 4 2", "hermann_mauguin": "I 4 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1/2,-y+1,-z+3/4", "y+1,x+1,-z+1", "-x+1,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I 41 2 2", "number": 98, "schoenflies": "D4^10", "hall": " I 4bw 2bw", "hermann_mauguin": "I 41 2 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "universal_h_m": "P 4 m m", "number": 99, "schoenflies": "C4v^1", "hall": " P 4 -2", "hermann_mauguin": "P 4 m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4 b m", "number": 100, "schoenflies": "C4v^2", "hall": " P 4 -2ab", "hermann_mauguin": "P 4 b m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"], "universal_h_m": "P 42 c m", "number": 101, "schoenflies": "C4v^3", "hall": " P 4c -2c", "hermann_mauguin": "P 42 c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "universal_h_m": "P 42 n m", "number": 102, "schoenflies": "C4v^4", "hall": " P 4n -2n", "hermann_mauguin": "P 42 n m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "universal_h_m": "P 4 c c", "number": 103, "schoenflies": "C4v^5", "hall": " P 4 -2c", "hermann_mauguin": "P 4 c c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4 n c", "number": 104, "schoenflies": "C4v^6", "hall": " P 4 -2n", "hermann_mauguin": "P 4 n c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"], "universal_h_m": "P 42 m c", "number": 105, "schoenflies": "C4v^7", "hall": " P 4c -2", "hermann_mauguin": "P 42 m c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 42 b c", "number": 106, "schoenflies": "C4v^8", "hall": " P 4c -2ab", "hermann_mauguin": "P 42 b c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4 m m", "number": 107, "schoenflies": "C4v^9", "hall": " I 4 -2", "hermann_mauguin": "I 4 m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1", "-y+1/2,-x+1/2,z+1", "x+1/2,-y+1/2,z+1", "y+1/2,x+1/2,z+1"], "universal_h_m": "I 4 c m", "number": 108, "schoenflies": "C4v^10", "hall": " I 4 -2c", "hermann_mauguin": "I 4 c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z", "-y,-x+1/2,z+1/4", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+3/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1,z+3/4", "x+1,-y+1,z+1", "y+1,x+1/2,z+5/4"], "universal_h_m": "I 41 m d", "number": 109, "schoenflies": "C4v^11", "hall": " I 4bw -2", "hermann_mauguin": "I 41 m d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z", "-y,-x+1/2,z+1/4", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+3/4"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z+1/2", "-y,-x+1/2,z+3/4", "x+1/2,-y+1/2,z", "y+1/2,x,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,y+1/2,z+1", "-y+1/2,-x+1,z+5/4", "x+1,-y+1,z+1/2", "y+1,x+1/2,z+3/4"], "universal_h_m": "I 41 c d", "number": 110, "schoenflies": "C4v^12", "hall": " I 4bw -2c", "hermann_mauguin": "I 41 c d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z+1/2", "-y,-x+1/2,z+3/4", "x+1/2,-y+1/2,z", "y+1/2,x,z+1/4"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"], "universal_h_m": "P -4 2 m", "number": 111, "schoenflies": "D2d^1", "hall": " P -4 2", "hermann_mauguin": "P -4 2 m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z+1/2", "-y,-x,z+1/2", "-x,y,-z+1/2", "y,x,z+1/2"], "universal_h_m": "P -4 2 c", "number": 112, "schoenflies": "D2d^2", "hall": " P -4 2c", "hermann_mauguin": "P -4 2 c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z+1/2", "-y,-x,z+1/2", "-x,y,-z+1/2", "y,x,z+1/2"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z"], "universal_h_m": "P -4 21 m", "number": 113, "schoenflies": "D2d^3", "hall": " P -4 2ab", "hermann_mauguin": "P -4 21 m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P -4 21 c", "number": 114, "schoenflies": "D2d^4", "hall": " P -4 2n", "hermann_mauguin": "P -4 21 c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"], "universal_h_m": "P -4 m 2", "number": 115, "schoenflies": "D2d^5", "hall": " P -4 -2", "hermann_mauguin": "P -4 m 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"], "universal_h_m": "P -4 c 2", "number": 116, "schoenflies": "D2d^6", "hall": " P -4 -2c", "hermann_mauguin": "P -4 c 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z", "y+1/2,x+1/2,-z", "x+1/2,-y+1/2,z", "-y+1/2,-x+1/2,-z"], "universal_h_m": "P -4 b 2", "number": 117, "schoenflies": "D2d^7", "hall": " P -4 -2ab", "hermann_mauguin": "P -4 b 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z", "y+1/2,x+1/2,-z", "x+1/2,-y+1/2,z", "-y+1/2,-x+1/2,-z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "P -4 n 2", "number": 118, "schoenflies": "D2d^8", "hall": " P -4 -2n", "hermann_mauguin": "P -4 n 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I -4 m 2", "number": 119, "schoenflies": "D2d^9", "hall": " I -4 -2", "hermann_mauguin": "I -4 m 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1", "y+1/2,x+1/2,-z+1", "x+1/2,-y+1/2,z+1", "-y+1/2,-x+1/2,-z+1"], "universal_h_m": "I -4 c 2", "number": 120, "schoenflies": "D2d^10", "hall": " I -4 -2c", "hermann_mauguin": "I -4 c 2", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I -4 2 m", "number": 121, "schoenflies": "D2d^11", "hall": " I -4 2", "hermann_mauguin": "I -4 2 m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y+1/2,-z+1/4", "-y+1/2,-x,z+3/4", "-x,y+1/2,-z+1/4", "y+1/2,x,z+3/4", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1,-z+3/4", "-y+1,-x+1/2,z+5/4", "-x+1/2,y+1,-z+3/4", "y+1,x+1/2,z+5/4"], "universal_h_m": "I -4 2 d", "number": 122, "schoenflies": "D2d^12", "hall": " I -4 2bw", "hermann_mauguin": "I -4 2 d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y+1/2,-z+1/4", "-y+1/2,-x,z+3/4", "-x,y+1/2,-z+1/4", "y+1/2,x,z+3/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "universal_h_m": "P 4/m m m", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2", "hermann_mauguin": "P 4/m m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"], "universal_h_m": "P 4/m c c", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c", "hermann_mauguin": "P 4/m c c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4/n b m :1", "number": 125, "schoenflies": "D4h^3", "hall": " P 4 2 -1ab", "hermann_mauguin": "P 4/n b m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z", "-y,-x,z", "x-1/2,-y,z", "y-1/2,x-1/2,z"], "universal_h_m": "P 4/n b m :2", "number": 125, "schoenflies": "D4h^3", "hall": "-P 4a 2b", "hermann_mauguin": "P 4/n b m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z", "-y,-x,z", "x-1/2,-y,z", "y-1/2,x-1/2,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4/n n c :1", "number": 126, "schoenflies": "D4h^4", "hall": " P 4 2 -1n", "hermann_mauguin": "P 4/n n c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 4/n n c :2", "number": 126, "schoenflies": "D4h^4", "hall": "-P 4a 2bc", "hermann_mauguin": "P 4/n n c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z"], "universal_h_m": "P 4/m b m", "number": 127, "schoenflies": "D4h^5", "hall": "-P 4 2ab", "hermann_mauguin": "P 4/m b m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 4/m n c", "number": 128, "schoenflies": "D4h^6", "hall": "-P 4 2n", "hermann_mauguin": "P 4/m n c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2", "y-1/2,x-1/2,z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4/n m m :1", "number": 129, "schoenflies": "D4h^7", "hall": " P 4ab 2ab -1ab", "hermann_mauguin": "P 4/n m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z", "-y-1/2,-x-1/2,z", "x,-y-1/2,z", "y,x,z"], "universal_h_m": "P 4/n m m :2", "number": 129, "schoenflies": "D4h^7", "hall": "-P 4a 2a", "hermann_mauguin": "P 4/n m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z", "-y-1/2,-x-1/2,z", "x,-y-1/2,z", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z-1/2", "-y+1/2,-x+1/2,z-1/2", "x,-y,z-1/2", "y+1/2,x+1/2,z-1/2"], "universal_h_m": "P 4/n c c :1", "number": 130, "schoenflies": "D4h^8", "hall": " P 4ab 2n -1ab", "hermann_mauguin": "P 4/n c c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z-1/2", "-y+1/2,-x+1/2,z-1/2", "x,-y,z-1/2", "y+1/2,x+1/2,z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z-1/2", "y,x,z-1/2"], "universal_h_m": "P 4/n c c :2", "number": 130, "schoenflies": "D4h^8", "hall": "-P 4a 2ac", "hermann_mauguin": "P 4/n c c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z-1/2", "y,x,z-1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z", "-y,-x,z-1/2", "x,-y,z", "y,x,z-1/2"], "universal_h_m": "P 42/m m c", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2", "hermann_mauguin": "P 42/m m c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z", "-y,-x,z-1/2", "x,-y,z", "y,x,z-1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z-1/2", "-y,-x,z", "x,-y,z-1/2", "y,x,z"], "universal_h_m": "P 42/m c m", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c", "hermann_mauguin": "P 42/m c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z-1/2", "-y,-x,z", "x,-y,z-1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"], "universal_h_m": "P 42/n b c :1", "number": 133, "schoenflies": "D4h^11", "hall": " P 4n 2c -1n", "hermann_mauguin": "P 42/n b c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z", "-y,-x,z-1/2", "x-1/2,-y,z", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 42/n b c :2", "number": 133, "schoenflies": "D4h^11", "hall": "-P 4ac 2b", "hermann_mauguin": "P 42/n b c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z", "-y,-x,z-1/2", "x-1/2,-y,z", "y-1/2,x-1/2,z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "universal_h_m": "P 42/n n m :1", "number": 134, "schoenflies": "D4h^12", "hall": " P 4n 2 -1n", "hermann_mauguin": "P 42/n n m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z"], "universal_h_m": "P 42/n n m :2", "number": 134, "schoenflies": "D4h^12", "hall": "-P 4ac 2bc", "hermann_mauguin": "P 42/n n m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 42/m b c", "number": 135, "schoenflies": "D4h^13", "hall": "-P 4c 2ab", "hermann_mauguin": "P 42/m b c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y-1/2,z-1/2", "y,x,z"], "universal_h_m": "P 42/m n m", "number": 136, "schoenflies": "D4h^14", "hall": "-P 4n 2n", "hermann_mauguin": "P 42/m n m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y-1/2,z-1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y,z", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 42/n m c :1", "number": 137, "schoenflies": "D4h^15", "hall": " P 4n 2n -1n", "hermann_mauguin": "P 42/n m c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y,z", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z", "y,x,z-1/2"], "universal_h_m": "P 42/n m c :2", "number": 137, "schoenflies": "D4h^15", "hall": "-P 4ac 2a", "hermann_mauguin": "P 42/n m c", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z", "y,x,z-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y+1/2,-z", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y,z+1/2", "y+1/2,x+1/2,z"], "universal_h_m": "P 42/n c m :1", "number": 138, "schoenflies": "D4h^16", "hall": " P 4n 2ab -1n", "hermann_mauguin": "P 42/n c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y+1/2,-z", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y,z+1/2", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z", "x,-y-1/2,z-1/2", "y,x,z"], "universal_h_m": "P 42/n c m :2", "number": 138, "schoenflies": "D4h^16", "hall": "-P 4ac 2ac", "hermann_mauguin": "P 42/n c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z", "x,-y-1/2,z-1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4/m m m", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2", "hermann_mauguin": "I 4/m m m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "y+1/2,x+1/2,-z+1", "-x+1/2,y+1/2,-z+1", "-y+1/2,-x+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c", "hermann_mauguin": "I 4/m c m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x,y,z", "-y-1/2,-x,z-1/4", "x-1/2,-y+1/2,z-1/2", "y,x+1/2,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1/2,-y+1,-z+3/4", "y+1,x+1,-z+1", "-x+1,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/4", "x,-y+1,z", "y+1/2,x+1,z+3/4"], "universal_h_m": "I 41/a m d :1", "number": 141, "schoenflies": "D4h^19", "hall": " I 4bw 2bw -1bw", "hermann_mauguin": "I 41/a m d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x,y,z", "-y-1/2,-x,z-1/4", "x-1/2,-y+1/2,z-1/2", "y,x+1/2,z+1/4"]}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+3/4,-z+1/4", "-x+1/2,y,-z+1/2", "-y+1/4,-x+1/4,-z+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z", "-y-1/4,-x-3/4,z-1/4", "x-1/2,-y,z-1/2", "y-1/4,x-1/4,z-3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1/2", "y+3/4,x+5/4,-z+3/4", "-x+1,y+1/2,-z+1", "-y+3/4,-x+3/4,-z+5/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z+1/2", "-y+1/4,-x-1/4,z+1/4", "x,-y+1/2,z", "y+1/4,x+1/4,z-1/4"], "universal_h_m": "I 41/a m d :2", "number": 141, "schoenflies": "D4h^19", "hall": "-I 4bd 2", "hermann_mauguin": "I 41/a m d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+3/4,-z+1/4", "-x+1/2,y,-z+1/2", "-y+1/4,-x+1/4,-z+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z", "-y-1/4,-x-3/4,z-1/4", "x-1/2,-y,z-1/2", "y-1/4,x-1/4,z-3/4"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,-y,-z+1/4", "y,x,-z+1/2", "-x,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x-1/2,y+1/2,z", "-y,-x+1/2,z-1/4", "x,-y,z-1/2", "y-1/2,x,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1,-y+1/2,-z+3/4", "y+1/2,x+1/2,-z+1", "-x+1/2,y+1,-z+5/4", "-y+1,-x+1,-z+1/2", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z", "-x,y+1,z+1/2", "-y+1/2,-x+1,z+1/4", "x+1/2,-y+1/2,z", "y,x+1/2,z+3/4"], "universal_h_m": "I 41/a c d :1", "number": 142, "schoenflies": "D4h^20", "hall": " I 4bw 2aw -1bw", "hermann_mauguin": "I 41/a c d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,-y,-z+1/4", "y,x,-z+1/2", "-x,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x-1/2,y+1/2,z", "-y,-x+1/2,z-1/4", "x,-y,z-1/2", "y-1/2,x,z+1/4"]}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z", "-y+1/4,-x-1/4,z-1/4", "x,-y+1/2,z+1/2", "y+1/4,x+1/4,z+1/4"], "universal_h_m": "I 41/a c d :2", "number": 142, "schoenflies": "D4h^20", "hall": "-I 4bd 2c", "hermann_mauguin": "I 41/a c d", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"], "universal_h_m": "P 3", "number": 143, "schoenflies": "C3^1", "hall": " P 3", "hermann_mauguin": "P 3", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"]}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3"], "universal_h_m": "P 31", "number": 144, "schoenflies": "C3^2", "hall": " P 31", "hermann_mauguin": "P 31", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3"]}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3"], "universal_h_m": "P 32", "number": 145, "schoenflies": "C3^3", "hall": " P 32", "hermann_mauguin": "P 32", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3"], "universal_h_m": "R 3 :H", "number": 146, "schoenflies": "C3^4", "hall": " R 3", "hermann_mauguin": "R 3", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x"], "universal_h_m": "R 3 :R", "number": 146, "schoenflies": "C3^4", "hall": " P 3*", "hermann_mauguin": "R 3", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"], "universal_h_m": "P -3", "number": 147, "schoenflies": "C3i^1", "hall": "-P 3", "hermann_mauguin": "P -3", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3"], "universal_h_m": "R -3 :H", "number": 148, "schoenflies": "C3i^2", "hall": "-R 3", "hermann_mauguin": "R -3", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x"], "universal_h_m": "R -3 :R", "number": 148, "schoenflies": "C3i^2", "hall": "-P 3*", "hermann_mauguin": "R -3", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z"], "universal_h_m": "P 3 1 2", "number": 149, "schoenflies": "D3^1", "hall": " P 3 2", "hermann_mauguin": "P 3 1 2", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"], "universal_h_m": "P 3 2 1", "number": 150, "schoenflies": "D3^2", "hall": " P 3 2\"", "hermann_mauguin": "P 3 2 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"]}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "-y,-x,-z+2/3", "x,x-y,-z", "-x+y,y,-z+1/3"], "universal_h_m": "P 31 1 2", "number": 151, "schoenflies": "D3^3", "hall": " P 31 2 (0 0 4)", "hermann_mauguin": "P 31 1 2", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "-y,-x,-z+2/3", "x,x-y,-z", "-x+y,y,-z+1/3"]}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "y,x,-z", "-x,-x+y,-z+1/3", "x-y,-y,-z+2/3"], "universal_h_m": "P 31 2 1", "number": 152, "schoenflies": "D3^4", "hall": " P 31 2\"", "hermann_mauguin": "P 31 2 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "y,x,-z", "-x,-x+y,-z+1/3", "x-y,-y,-z+2/3"]}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "-y,-x,-z+1/3", "x,x-y,-z", "-x+y,y,-z+2/3"], "universal_h_m": "P 32 1 2", "number": 153, "schoenflies": "D3^5", "hall": " P 32 2 (0 0 2)", "hermann_mauguin": "P 32 1 2", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "-y,-x,-z+1/3", "x,x-y,-z", "-x+y,y,-z+2/3"]}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "y,x,-z", "-x,-x+y,-z+2/3", "x-y,-y,-z+1/3"], "universal_h_m": "P 32 2 1", "number": 154, "schoenflies": "D3^6", "hall": " P 32 2\"", "hermann_mauguin": "P 32 2 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "y,x,-z", "-x,-x+y,-z+2/3", "x-y,-y,-z+1/3"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+1/3", "-x+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,-y+1/3,-z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+2/3", "-x+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,-y+2/3,-z+2/3"], "universal_h_m": "R 3 2 :H", "number": 155, "schoenflies": "D3^7", "hall": " R 3 2\"", "hermann_mauguin": "R 3 2", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y"], "universal_h_m": "R 3 2 :R", "number": 155, "schoenflies": "D3^7", "hall": " P 3* 2", "hermann_mauguin": "R 3 2", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "universal_h_m": "P 3 m 1", "number": 156, "schoenflies": "C3v^1", "hall": " P 3 -2\"", "hermann_mauguin": "P 3 m 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "universal_h_m": "P 3 1 m", "number": 157, "schoenflies": "C3v^2", "hall": " P 3 -2", "hermann_mauguin": "P 3 1 m", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"], "universal_h_m": "P 3 c 1", "number": 158, "schoenflies": "C3v^3", "hall": " P 3 -2\"c", "hermann_mauguin": "P 3 c 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z+1/2", "-x,-x+y,z+1/2", "x-y,-y,z+1/2"], "universal_h_m": "P 3 1 c", "number": 159, "schoenflies": "C3v^4", "hall": " P 3 -2c", "hermann_mauguin": "P 3 1 c", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z+1/2", "-x,-x+y,z+1/2", "x-y,-y,z+1/2"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-y+2/3,-x+1/3,z+1/3", "x+2/3,x-y+1/3,z+1/3", "-x+y+2/3,y+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-y+1/3,-x+2/3,z+2/3", "x+1/3,x-y+2/3,z+2/3", "-x+y+1/3,y+2/3,z+2/3"], "universal_h_m": "R 3 m :H", "number": 160, "schoenflies": "C3v^5", "hall": " R 3 -2\"", "hermann_mauguin": "R 3 m", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "y,x,z", "z,y,x", "x,z,y"], "universal_h_m": "R 3 m :R", "number": 160, "schoenflies": "C3v^5", "hall": " P 3* -2", "hermann_mauguin": "R 3 m", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "y,x,z", "z,y,x", "x,z,y"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-y+2/3,-x+1/3,z+5/6", "x+2/3,x-y+1/3,z+5/6", "-x+y+2/3,y+1/3,z+5/6", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-y+1/3,-x+2/3,z+7/6", "x+1/3,x-y+2/3,z+7/6", "-x+y+1/3,y+2/3,z+7/6"], "universal_h_m": "R 3 c :H", "number": 161, "schoenflies": "C3v^6", "hall": " R 3 -2\"c", "hermann_mauguin": "R 3 c", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "y+1/2,x+1/2,z+1/2", "z+1/2,y+1/2,x+1/2", "x+1/2,z+1/2,y+1/2"], "universal_h_m": "R 3 c :R", "number": 161, "schoenflies": "C3v^6", "hall": " P 3* -2n", "hermann_mauguin": "R 3 c", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "y+1/2,x+1/2,z+1/2", "z+1/2,y+1/2,x+1/2", "x+1/2,z+1/2,y+1/2"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "universal_h_m": "P -3 1 m", "number": 162, "schoenflies": "D3d^1", "hall": "-P 3 2", "hermann_mauguin": "P -3 1 m", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z+1/2", "x,x-y,-z+1/2", "-x+y,y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z-1/2", "-x,-x+y,z-1/2", "x-y,-y,z-1/2"], "universal_h_m": "P -3 1 c", "number": 163, "schoenflies": "D3d^2", "hall": "-P 3 2c", "hermann_mauguin": "P -3 1 c", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z+1/2", "x,x-y,-z+1/2", "-x+y,y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z-1/2", "-x,-x+y,z-1/2", "x-y,-y,z-1/2"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "universal_h_m": "P -3 m 1", "number": 164, "schoenflies": "D3d^3", "hall": "-P 3 2\"", "hermann_mauguin": "P -3 m 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"], "universal_h_m": "P -3 c 1", "number": 165, "schoenflies": "D3d^4", "hall": "-P 3 2\"c", "hermann_mauguin": "P -3 c 1", "crystal_class": "trigonal", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+1/3", "-x+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,-y+1/3,-z+1/3", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "-y+2/3,-x+1/3,z+1/3", "x+2/3,x-y+1/3,z+1/3", "-x+y+2/3,y+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+2/3", "-x+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,-y+2/3,-z+2/3", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3", "-y+1/3,-x+2/3,z+2/3", "x+1/3,x-y+2/3,z+2/3", "-x+y+1/3,y+2/3,z+2/3"], "universal_h_m": "R -3 m :H", "number": 166, "schoenflies": "D3d^5", "hall": "-R 3 2\"", "hermann_mauguin": "R -3 m", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y,x,z", "z,y,x", "x,z,y"], "universal_h_m": "R -3 m :R", "number": 166, "schoenflies": "D3d^5", "hall": "-P 3* 2", "hermann_mauguin": "R -3 m", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y,x,z", "z,y,x", "x,z,y"]}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+5/6", "-x+2/3,-x+y+1/3,-z+5/6", "x-y+2/3,-y+1/3,-z+5/6", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "-y+2/3,-x+1/3,z-1/6", "x+2/3,x-y+1/3,z-1/6", "-x+y+2/3,y+1/3,z-1/6", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+7/6", "-x+1/3,-x+y+2/3,-z+7/6", "x-y+1/3,-y+2/3,-z+7/6", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3", "-y+1/3,-x+2/3,z+1/6", "x+1/3,x-y+2/3,z+1/6", "-x+y+1/3,y+2/3,z+1/6"], "universal_h_m": "R -3 c :H", "number": 167, "schoenflies": "D3d^6", "hall": "-R 3 2\"c", "hermann_mauguin": "R -3 c", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"]}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y+1/2,-x+1/2,-z+1/2", "-z+1/2,-y+1/2,-x+1/2", "-x+1/2,-z+1/2,-y+1/2", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y-1/2,x-1/2,z-1/2", "z-1/2,y-1/2,x-1/2", "x-1/2,z-1/2,y-1/2"], "universal_h_m": "R -3 c :R", "number": 167, "schoenflies": "D3d^6", "hall": "-P 3* 2n", "hermann_mauguin": "R -3 c", "crystal_class": "rhombohedral", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y+1/2,-x+1/2,-z+1/2", "-z+1/2,-y+1/2,-x+1/2", "-x+1/2,-z+1/2,-y+1/2", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y-1/2,x-1/2,z-1/2", "z-1/2,y-1/2,x-1/2", "x-1/2,z-1/2,y-1/2"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z"], "universal_h_m": "P 6", "number": 168, "schoenflies": "C6^1", "hall": " P 6", "hermann_mauguin": "P 6", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z"]}, {"symops": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6"], "universal_h_m": "P 61", "number": 169, "schoenflies": "C6^2", "hall": " P 61", "hermann_mauguin": "P 61", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6"]}, {"symops": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6"], "universal_h_m": "P 65", "number": 170, "schoenflies": "C6^3", "hall": " P 65", "hermann_mauguin": "P 65", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6"]}, {"symops": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3"], "universal_h_m": "P 62", "number": 171, "schoenflies": "C6^4", "hall": " P 62", "hermann_mauguin": "P 62", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3"]}, {"symops": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3"], "universal_h_m": "P 64", "number": 172, "schoenflies": "C6^5", "hall": " P 64", "hermann_mauguin": "P 64", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2"], "universal_h_m": "P 63", "number": 173, "schoenflies": "C6^6", "hall": " P 6c", "hermann_mauguin": "P 63", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2"]}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z"], "universal_h_m": "P -6", "number": 174, "schoenflies": "C3h^1", "hall": " P -6", "hermann_mauguin": "P -6", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"], "universal_h_m": "P 6/m", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6", "hermann_mauguin": "P 6/m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2"], "universal_h_m": "P 63/m", "number": 176, "schoenflies": "C6h^2", "hall": "-P 6c", "hermann_mauguin": "P 63/m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z"], "universal_h_m": "P 6 2 2", "number": 177, "schoenflies": "D6^1", "hall": " P 6 2", "hermann_mauguin": "P 6 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z"]}, {"symops": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6", "-y,-x,-z+5/6", "x-y,-y,-z", "x,x-y,-z+1/6", "y,x,-z+1/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+2/3"], "universal_h_m": "P 61 2 2", "number": 178, "schoenflies": "D6^2", "hall": " P 61 2 (0 0 5)", "hermann_mauguin": "P 61 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6", "-y,-x,-z+5/6", "x-y,-y,-z", "x,x-y,-z+1/6", "y,x,-z+1/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+2/3"]}, {"symops": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6", "-y,-x,-z+1/6", "x-y,-y,-z", "x,x-y,-z+5/6", "y,x,-z+2/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/3"], "universal_h_m": "P 65 2 2", "number": 179, "schoenflies": "D6^3", "hall": " P 65 2 (0 0 1)", "hermann_mauguin": "P 65 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6", "-y,-x,-z+1/6", "x-y,-y,-z", "x,x-y,-z+5/6", "y,x,-z+2/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/3"]}, {"symops": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3", "-y,-x,-z+2/3", "x-y,-y,-z", "x,x-y,-z+1/3", "y,x,-z+2/3", "-x+y,y,-z", "-x,-x+y,-z+1/3"], "universal_h_m": "P 62 2 2", "number": 180, "schoenflies": "D6^4", "hall": " P 62 2 (0 0 4)", "hermann_mauguin": "P 62 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3", "-y,-x,-z+2/3", "x-y,-y,-z", "x,x-y,-z+1/3", "y,x,-z+2/3", "-x+y,y,-z", "-x,-x+y,-z+1/3"]}, {"symops": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3", "-y,-x,-z+1/3", "x-y,-y,-z", "x,x-y,-z+2/3", "y,x,-z+1/3", "-x+y,y,-z", "-x,-x+y,-z+2/3"], "universal_h_m": "P 64 2 2", "number": 181, "schoenflies": "D6^5", "hall": " P 64 2 (0 0 2)", "hermann_mauguin": "P 64 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3", "-y,-x,-z+1/3", "x-y,-y,-z", "x,x-y,-z+2/3", "y,x,-z+1/3", "-x+y,y,-z", "-x,-x+y,-z+2/3"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z"], "universal_h_m": "P 63 2 2", "number": 182, "schoenflies": "D6^6", "hall": " P 6c 2c", "hermann_mauguin": "P 63 2 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "universal_h_m": "P 6 m m", "number": 183, "schoenflies": "C6v^1", "hall": " P 6 -2", "hermann_mauguin": "P 6 m m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"], "universal_h_m": "P 6 c c", "number": 184, "schoenflies": "C6v^2", "hall": " P 6 -2c", "hermann_mauguin": "P 6 c c", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"], "universal_h_m": "P 63 c m", "number": 185, "schoenflies": "C6v^3", "hall": " P 6c -2", "hermann_mauguin": "P 63 c m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"], "universal_h_m": "P 63 m c", "number": 186, "schoenflies": "C6v^4", "hall": " P 6c -2c", "hermann_mauguin": "P 63 m c", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"]}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "-y,-x,-z", "-x+y,y,z", "x,x-y,-z", "-y,-x,z", "-x+y,y,-z", "x,x-y,z"], "universal_h_m": "P -6 m 2", "number": 187, "schoenflies": "D3h^1", "hall": " P -6 2", "hermann_mauguin": "P -6 m 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "-y,-x,-z", "-x+y,y,z", "x,x-y,-z", "-y,-x,z", "-x+y,y,-z", "x,x-y,z"]}, {"symops": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "-y,-x,-z", "-x+y,y,z+1/2", "x,x-y,-z", "-y,-x,z+1/2", "-x+y,y,-z", "x,x-y,z+1/2"], "universal_h_m": "P -6 c 2", "number": 188, "schoenflies": "D3h^2", "hall": " P -6c 2", "hermann_mauguin": "P -6 c 2", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "-y,-x,-z", "-x+y,y,z+1/2", "x,x-y,-z", "-y,-x,z+1/2", "-x+y,y,-z", "x,x-y,z+1/2"]}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "y,x,z", "x-y,-y,-z", "-x,-x+y,z", "y,x,-z", "x-y,-y,z", "-x,-x+y,-z"], "universal_h_m": "P -6 2 m", "number": 189, "schoenflies": "D3h^3", "hall": " P -6 -2", "hermann_mauguin": "P -6 2 m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "y,x,z", "x-y,-y,-z", "-x,-x+y,z", "y,x,-z", "x-y,-y,z", "-x,-x+y,-z"]}, {"symops": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "y,x,z+1/2", "x-y,-y,-z", "-x,-x+y,z+1/2", "y,x,-z", "x-y,-y,z+1/2", "-x,-x+y,-z"], "universal_h_m": "P -6 2 c", "number": 190, "schoenflies": "D3h^4", "hall": " P -6c -2c", "hermann_mauguin": "P -6 2 c", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "y,x,z+1/2", "x-y,-y,-z", "-x,-x+y,z+1/2", "y,x,-z", "x-y,-y,z+1/2", "-x,-x+y,-z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "universal_h_m": "P 6/m m m", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2", "hermann_mauguin": "P 6/m m m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z-1/2", "-x+y,y,z-1/2", "-x,-x+y,z-1/2", "-y,-x,z-1/2", "x-y,-y,z-1/2", "x,x-y,z-1/2"], "universal_h_m": "P 6/m c c", "number": 192, "schoenflies": "D6h^2", "hall": "-P 6 2c", "hermann_mauguin": "P 6/m c c", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z-1/2", "-x+y,y,z-1/2", "-x,-x+y,z-1/2", "-y,-x,z-1/2", "x-y,-y,z-1/2", "x,x-y,z-1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z", "-x+y,y,z-1/2", "-x,-x+y,z", "-y,-x,z-1/2", "x-y,-y,z", "x,x-y,z-1/2"], "universal_h_m": "P 63/m c m", "number": 193, "schoenflies": "D6h^3", "hall": "-P 6c 2", "hermann_mauguin": "P 63/m c m", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z", "-x+y,y,z-1/2", "-x,-x+y,z", "-y,-x,z-1/2", "x-y,-y,z", "x,x-y,z-1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z-1/2", "-x+y,y,z", "-x,-x+y,z-1/2", "-y,-x,z", "x-y,-y,z-1/2", "x,x-y,z"], "universal_h_m": "P 63/m m c", "number": 194, "schoenflies": "D6h^4", "hall": "-P 6c 2c", "hermann_mauguin": "P 63/m m c", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z-1/2", "-x+y,y,z", "-x,-x+y,z-1/2", "-y,-x,z", "x-y,-y,z-1/2", "x,x-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"], "universal_h_m": "P 2 3", "number": 195, "schoenflies": "T^1", "hall": " P 2 2 3", "hermann_mauguin": "P 2 3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x"], "universal_h_m": "F 2 3", "number": 196, "schoenflies": "T^2", "hall": " F 2 2 3", "hermann_mauguin": "F 2 3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2"], "universal_h_m": "I 2 3", "number": 197, "schoenflies": "T^3", "hall": " I 2 2 3", "hermann_mauguin": "I 2 3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"], "universal_h_m": "P 21 3", "number": 198, "schoenflies": "T^4", "hall": " P 2ac 2ab 3", "hermann_mauguin": "P 21 3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "z+1/2,-x+1/2,-y+1", "-z+1/2,x+1,-y+1", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-y+1/2,z+1,-x+1", "-y+1,-z+1/2,x+1"], "universal_h_m": "I 21 3", "number": 199, "schoenflies": "T^5", "hall": " I 2b 2c 3", "hermann_mauguin": "I 21 3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"], "universal_h_m": "P m -3", "number": 200, "schoenflies": "Th^1", "hall": "-P 2 2 3", "hermann_mauguin": "P m -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "P n -3 :1", "number": 201, "schoenflies": "Th^2", "hall": " P 2 2 3 -1n", "hermann_mauguin": "P n -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2", "-z,-x,-y", "z-1/2,x-1/2,-y", "-z,x-1/2,y-1/2", "z-1/2,-x,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "y-1/2,-z,x-1/2", "y-1/2,z-1/2,-x"], "universal_h_m": "P n -3 :2", "number": 201, "schoenflies": "Th^2", "hall": "-P 2ab 2bc 3", "hermann_mauguin": "P n -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2", "-z,-x,-y", "z-1/2,x-1/2,-y", "-z,x-1/2,y-1/2", "z-1/2,-x,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "y-1/2,-z,x-1/2", "y-1/2,z-1/2,-x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "z,x+1/2,-y+1/2", "-z,x+1/2,y+1/2", "z,-x+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z+1/2,x+1/2", "y,-z+1/2,x+1/2", "y,z+1/2,-x+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "-z+1/2,-x,-y+1/2", "z+1/2,x,-y+1/2", "-z+1/2,x,y+1/2", "z+1/2,-x,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z,-x+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "-z+1/2,-x+1/2,-y", "z+1/2,x+1/2,-y", "-z+1/2,x+1/2,y", "z+1/2,-x+1/2,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,x", "y+1/2,-z+1/2,x", "y+1/2,z+1/2,-x"], "universal_h_m": "F m -3", "number": 202, "schoenflies": "Th^3", "hall": "-F 2 2 3", "hermann_mauguin": "F m -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "-z+1/4,-x+1/4,-y+1/4", "z+1/4,x+1/4,-y+1/4", "-z+1/4,x+1/4,y+1/4", "z+1/4,-x+1/4,y+1/4", "-y+1/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x+1/4", "y+1/4,-z+1/4,x+1/4", "y+1/4,z+1/4,-x+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "-x+1/4,-y+3/4,-z+3/4", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "x+1/4,-y+3/4,z+3/4", "-z+1/4,-x+3/4,-y+3/4", "z+1/4,x+3/4,-y+3/4", "-z+1/4,x+3/4,y+3/4", "z+1/4,-x+3/4,y+3/4", "-y+1/4,-z+3/4,-x+3/4", "-y+1/4,z+3/4,x+3/4", "y+1/4,-z+3/4,x+3/4", "y+1/4,z+3/4,-x+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "-x+3/4,-y+1/4,-z+3/4", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "x+3/4,-y+1/4,z+3/4", "-z+3/4,-x+1/4,-y+3/4", "z+3/4,x+1/4,-y+3/4", "-z+3/4,x+1/4,y+3/4", "z+3/4,-x+1/4,y+3/4", "-y+3/4,-z+1/4,-x+3/4", "-y+3/4,z+1/4,x+3/4", "y+3/4,-z+1/4,x+3/4", "y+3/4,z+1/4,-x+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x", "-x+3/4,-y+3/4,-z+1/4", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "x+3/4,-y+3/4,z+1/4", "-z+3/4,-x+3/4,-y+1/4", "z+3/4,x+3/4,-y+1/4", "-z+3/4,x+3/4,y+1/4", "z+3/4,-x+3/4,y+1/4", "-y+3/4,-z+3/4,-x+1/4", "-y+3/4,z+3/4,x+1/4", "y+3/4,-z+3/4,x+1/4", "y+3/4,z+3/4,-x+1/4"], "universal_h_m": "F d -3 :1", "number": 203, "schoenflies": "Th^4", "hall": " F 2 2 3 -1d", "hermann_mauguin": "F d -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "-z+1/4,-x+1/4,-y+1/4", "z+1/4,x+1/4,-y+1/4", "-z+1/4,x+1/4,y+1/4", "z+1/4,-x+1/4,y+1/4", "-y+1/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x+1/4", "y+1/4,-z+1/4,x+1/4", "y+1/4,z+1/4,-x+1/4"]}, {"symops": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "z,x,y", "-z+1/4,-x+1/4,y", "z,-x+1/4,-y+1/4", "-z+1/4,x,-y+1/4", "y,z,x", "y,-z+1/4,-x+1/4", "-y+1/4,z,-x+1/4", "-y+1/4,-z+1/4,x", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "-z,-x,-y", "z-1/4,x-1/4,-y", "-z,x-1/4,y-1/4", "z-1/4,-x,y-1/4", "-y,-z,-x", "-y,z-1/4,x-1/4", "y-1/4,-z,x-1/4", "y-1/4,z-1/4,-x", "x,y+1/2,z+1/2", "-x+1/4,-y+3/4,z+1/2", "x,-y+3/4,-z+3/4", "-x+1/4,y+1/2,-z+3/4", "z,x+1/2,y+1/2", "-z+1/4,-x+3/4,y+1/2", "z,-x+3/4,-y+3/4", "-z+1/4,x+1/2,-y+3/4", "y,z+1/2,x+1/2", "y,-z+3/4,-x+3/4", "-y+1/4,z+1/2,-x+3/4", "-y+1/4,-z+3/4,x+1/2", "-x,-y+1/2,-z+1/2", "x-1/4,y+1/4,-z+1/2", "-x,y+1/4,z+1/4", "x-1/4,-y+1/2,z+1/4", "-z,-x+1/2,-y+1/2", "z-1/4,x+1/4,-y+1/2", "-z,x+1/4,y+1/4", "z-1/4,-x+1/2,y+1/4", "-y,-z+1/2,-x+1/2", "-y,z+1/4,x+1/4", "y-1/4,-z+1/2,x+1/4", "y-1/4,z+1/4,-x+1/2", "x+1/2,y,z+1/2", "-x+3/4,-y+1/4,z+1/2", "x+1/2,-y+1/4,-z+3/4", "-x+3/4,y,-z+3/4", "z+1/2,x,y+1/2", "-z+3/4,-x+1/4,y+1/2", "z+1/2,-x+1/4,-y+3/4", "-z+3/4,x,-y+3/4", "y+1/2,z,x+1/2", "y+1/2,-z+1/4,-x+3/4", "-y+3/4,z,-x+3/4", "-y+3/4,-z+1/4,x+1/2", "-x+1/2,-y,-z+1/2", "x+1/4,y-1/4,-z+1/2", "-x+1/2,y-1/4,z+1/4", "x+1/4,-y,z+1/4", "-z+1/2,-x,-y+1/2", "z+1/4,x-1/4,-y+1/2", "-z+1/2,x-1/4,y+1/4", "z+1/4,-x,y+1/4", "-y+1/2,-z,-x+1/2", "-y+1/2,z-1/4,x+1/4", "y+1/4,-z,x+1/4", "y+1/4,z-1/4,-x+1/2", "x+1/2,y+1/2,z", "-x+3/4,-y+3/4,z", "x+1/2,-y+3/4,-z+1/4", "-x+3/4,y+1/2,-z+1/4", "z+1/2,x+1/2,y", "-z+3/4,-x+3/4,y", "z+1/2,-x+3/4,-y+1/4", "-z+3/4,x+1/2,-y+1/4", "y+1/2,z+1/2,x", "y+1/2,-z+3/4,-x+1/4", "-y+3/4,z+1/2,-x+1/4", "-y+3/4,-z+3/4,x", "-x+1/2,-y+1/2,-z", "x+1/4,y+1/4,-z", "-x+1/2,y+1/4,z-1/4", "x+1/4,-y+1/2,z-1/4", "-z+1/2,-x+1/2,-y", "z+1/4,x+1/4,-y", "-z+1/2,x+1/4,y-1/4", "z+1/4,-x+1/2,y-1/4", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/4,x-1/4", "y+1/4,-z+1/2,x-1/4", "y+1/4,z+1/4,-x"], "universal_h_m": "F d -3 :2", "number": 203, "schoenflies": "Th^4", "hall": "-F 2uv 2vw 3", "hermann_mauguin": "F d -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "z,x,y", "-z+1/4,-x+1/4,y", "z,-x+1/4,-y+1/4", "-z+1/4,x,-y+1/4", "y,z,x", "y,-z+1/4,-x+1/4", "-y+1/4,z,-x+1/4", "-y+1/4,-z+1/4,x", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "-z,-x,-y", "z-1/4,x-1/4,-y", "-z,x-1/4,y-1/4", "z-1/4,-x,y-1/4", "-y,-z,-x", "-y,z-1/4,x-1/4", "y-1/4,-z,x-1/4", "y-1/4,z-1/4,-x"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "I m -3", "number": 204, "schoenflies": "Th^5", "hall": "-I 2 2 3", "hermann_mauguin": "I m -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2", "-z,-x,-y", "z-1/2,x,-y-1/2", "-z-1/2,x-1/2,y", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y-1/2,z-1/2,x", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"], "universal_h_m": "P a -3", "number": 205, "schoenflies": "Th^6", "hall": "-P 2ac 2ab 3", "hermann_mauguin": "P a -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2", "-z,-x,-y", "z-1/2,x,-y-1/2", "-z-1/2,x-1/2,y", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y-1/2,z-1/2,x", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "-z,-x,-y", "z,x-1/2,-y", "-z,x,y-1/2", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y,z,x-1/2", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "z+1/2,-x+1/2,-y+1", "-z+1/2,x+1,-y+1", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-y+1/2,z+1,-x+1", "-y+1,-z+1/2,x+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x,-y+1/2", "-z+1/2,x+1/2,y", "z+1/2,-x,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x", "y+1/2,-z,x", "y,z+1/2,-x"], "universal_h_m": "I a -3", "number": 206, "schoenflies": "Th^7", "hall": "-I 2b 2c 3", "hermann_mauguin": "I a -3", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "-z,-x,-y", "z,x-1/2,-y", "-z,x,y-1/2", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y,z,x-1/2", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"], "universal_h_m": "P 4 3 2", "number": 207, "schoenflies": "O^1", "hall": " P 4 2 3", "hermann_mauguin": "P 4 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"], "universal_h_m": "P 42 3 2", "number": 208, "schoenflies": "O^2", "hall": " P 4n 2 3", "hermann_mauguin": "P 42 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x+1/2,-y+1/2", "x,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y+1/2", "x+1/2,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x+1/2,-y", "x+1/2,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x"], "universal_h_m": "F 4 3 2", "number": 209, "schoenflies": "O^3", "hall": " F 4 2 3", "hermann_mauguin": "F 4 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"]}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4"], "universal_h_m": "F 41 3 2", "number": 210, "schoenflies": "O^4", "hall": " F 4d 2 3", "hermann_mauguin": "F 41 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"], "universal_h_m": "I 4 3 2", "number": 211, "schoenflies": "O^5", "hall": " I 4 2 3", "hermann_mauguin": "I 4 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"]}, {"symops": ["x,y,z", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+1/4", "x+1/2,-y+1/2,-z", "y+1/4,x+3/4,-z+3/4", "-x,y+1/2,-z+1/2", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x,y+1/2", "x+3/4,-z+3/4,y+1/4", "z+1/2,-x+1/2,-y", "x+1/4,z+3/4,-y+3/4", "-z,x+1/2,-y+1/2", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+1/4,y+3/4,-x+3/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"], "universal_h_m": "P 43 3 2", "number": 212, "schoenflies": "O^6", "hall": " P 4acd 2ab 3", "hermann_mauguin": "P 43 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+1/4", "x+1/2,-y+1/2,-z", "y+1/4,x+3/4,-z+3/4", "-x,y+1/2,-z+1/2", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x,y+1/2", "x+3/4,-z+3/4,y+1/4", "z+1/2,-x+1/2,-y", "x+1/4,z+3/4,-y+3/4", "-z,x+1/2,-y+1/2", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+1/4,y+3/4,-x+3/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"]}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+3/4,-y+3/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+1/4,-y+1/4,x+3/4", "-z+1/4,y+3/4,x+1/4"], "universal_h_m": "P 41 3 2", "number": 213, "schoenflies": "O^7", "hall": " P 4bd 2ab 3", "hermann_mauguin": "P 41 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+3/4,-y+3/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+1/4,-y+1/4,x+3/4", "-z+1/4,y+3/4,x+1/4"]}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y+1/2", "-x+3/4,z+5/4,y+3/4", "-z+1,-x+1/2,y+1", "x+3/4,-z+3/4,y+5/4", "z+1/2,-x+1/2,-y+1", "x+3/4,z+5/4,-y+5/4", "-z+1,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x+1/2", "y+1,-z+1,-x+1/2", "z+5/4,y+3/4,-x+3/4", "-y+1/2,z+1,-x+1", "-z+3/4,-y+3/4,-x+3/4", "-y+1,-z+1/2,x+1", "z+5/4,-y+5/4,x+3/4", "-z+5/4,y+3/4,x+5/4"], "universal_h_m": "I 41 3 2", "number": 214, "schoenflies": "O^8", "hall": " I 4bd 2c 3", "hermann_mauguin": "I 41 3 2", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P -4 3 m", "number": 215, "schoenflies": "Td^1", "hall": " P -4 2 3", "hermann_mauguin": "P -4 3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x", "x,y+1/2,z+1/2", "y,-x+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "-y,x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "-y,-x+1/2,z+1/2", "-x,y+1/2,-z+1/2", "y,x+1/2,z+1/2", "z,x+1/2,y+1/2", "x,-z+1/2,-y+1/2", "-z,-x+1/2,y+1/2", "-x,z+1/2,-y+1/2", "z,-x+1/2,-y+1/2", "-x,-z+1/2,y+1/2", "-z,x+1/2,-y+1/2", "x,z+1/2,y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-z,-y+1/2,x+1/2", "-y,z+1/2,-x+1/2", "z,y+1/2,x+1/2", "-y,-z+1/2,x+1/2", "-z,y+1/2,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "y+1/2,-x,-z+1/2", "-x+1/2,-y,z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,-y,-z+1/2", "-y+1/2,-x,z+1/2", "-x+1/2,y,-z+1/2", "y+1/2,x,z+1/2", "z+1/2,x,y+1/2", "x+1/2,-z,-y+1/2", "-z+1/2,-x,y+1/2", "-x+1/2,z,-y+1/2", "z+1/2,-x,-y+1/2", "-x+1/2,-z,y+1/2", "-z+1/2,x,-y+1/2", "x+1/2,z,y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-z+1/2,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x+1/2", "-y+1/2,-z,x+1/2", "-z+1/2,y,-x+1/2", "z+1/2,-y,-x+1/2", "x+1/2,y+1/2,z", "y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,z", "-y+1/2,x+1/2,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z", "z+1/2,x+1/2,y", "x+1/2,-z+1/2,-y", "-z+1/2,-x+1/2,y", "-x+1/2,z+1/2,-y", "z+1/2,-x+1/2,-y", "-x+1/2,-z+1/2,y", "-z+1/2,x+1/2,-y", "x+1/2,z+1/2,y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-z+1/2,-y+1/2,x", "-y+1/2,z+1/2,-x", "z+1/2,y+1/2,x", "-y+1/2,-z+1/2,x", "-z+1/2,y+1/2,-x", "z+1/2,-y+1/2,-x"], "universal_h_m": "F -4 3 m", "number": 216, "schoenflies": "Td^2", "hall": " F -4 2 3", "hermann_mauguin": "F -4 3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "z+1/2,x+1/2,y+1/2", "x+1/2,-z+1/2,-y+1/2", "-z+1/2,-x+1/2,y+1/2", "-x+1/2,z+1/2,-y+1/2", "z+1/2,-x+1/2,-y+1/2", "-x+1/2,-z+1/2,y+1/2", "-z+1/2,x+1/2,-y+1/2", "x+1/2,z+1/2,y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-z+1/2,-y+1/2,x+1/2", "-y+1/2,z+1/2,-x+1/2", "z+1/2,y+1/2,x+1/2", "-y+1/2,-z+1/2,x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "I -4 3 m", "number": 217, "schoenflies": "Td^3", "hall": " I -4 2 3", "hermann_mauguin": "I -4 3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "y+1/2,-x+1/2,-z+1/2", "-x,-y,z", "-y+1/2,x+1/2,-z+1/2", "x,-y,-z", "-y+1/2,-x+1/2,z+1/2", "-x,y,-z", "y+1/2,x+1/2,z+1/2", "z,x,y", "x+1/2,-z+1/2,-y+1/2", "-z,-x,y", "-x+1/2,z+1/2,-y+1/2", "z,-x,-y", "-x+1/2,-z+1/2,y+1/2", "-z,x,-y", "x+1/2,z+1/2,y+1/2", "y,z,x", "y,-z,-x", "-z+1/2,-y+1/2,x+1/2", "-y,z,-x", "z+1/2,y+1/2,x+1/2", "-y,-z,x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "P -4 3 n", "number": 218, "schoenflies": "Td^4", "hall": " P -4n 2 3", "hermann_mauguin": "P -4 3 n", "crystal_class": "cubic", "ncsym": ["x,y,z", "y+1/2,-x+1/2,-z+1/2", "-x,-y,z", "-y+1/2,x+1/2,-z+1/2", "x,-y,-z", "-y+1/2,-x+1/2,z+1/2", "-x,y,-z", "y+1/2,x+1/2,z+1/2", "z,x,y", "x+1/2,-z+1/2,-y+1/2", "-z,-x,y", "-x+1/2,z+1/2,-y+1/2", "z,-x,-y", "-x+1/2,-z+1/2,y+1/2", "-z,x,-y", "x+1/2,z+1/2,y+1/2", "y,z,x", "y,-z,-x", "-z+1/2,-y+1/2,x+1/2", "-y,z,-x", "z+1/2,y+1/2,x+1/2", "-y,-z,x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"]}, {"symops": ["x,y,z", "y+1/2,-x,-z", "-x+1/2,-y+1/2,z", "-y,x+1/2,-z", "x,-y,-z", "-y+1/2,-x,z", "-x+1/2,y+1/2,-z", "y,x+1/2,z", "z,x,y", "x+1/2,-z,-y", "-z+1/2,-x+1/2,y", "-x,z+1/2,-y", "z,-x,-y", "-x+1/2,-z,y", "-z+1/2,x+1/2,-y", "x,z+1/2,y", "y,z,x", "y,-z+1/2,-x+1/2", "-z,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x", "-y,-z,x", "-z,y,-x+1/2", "z+1/2,-y+1/2,-x+1/2", "x,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1,z+1/2", "-y,x+1,-z+1/2", "x,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1,-z+1/2", "y,x+1,z+1/2", "z,x+1/2,y+1/2", "x+1/2,-z+1/2,-y+1/2", "-z+1/2,-x+1,y+1/2", "-x,z+1,-y+1/2", "z,-x+1/2,-y+1/2", "-x+1/2,-z+1/2,y+1/2", "-z+1/2,x+1,-y+1/2", "x,z+1,y+1/2", "y,z+1/2,x+1/2", "y,-z+1,-x+1", "-z,-y+1/2,x+1", "-y+1/2,z+1/2,-x+1", "z+1/2,y+1/2,x+1/2", "-y,-z+1/2,x+1/2", "-z,y+1/2,-x+1", "z+1/2,-y+1,-x+1", "x+1/2,y,z+1/2", "y+1,-x,-z+1/2", "-x+1,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "-y+1,-x,z+1/2", "-x+1,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "z+1/2,x,y+1/2", "x+1,-z,-y+1/2", "-z+1,-x+1/2,y+1/2", "-x+1/2,z+1/2,-y+1/2", "z+1/2,-x,-y+1/2", "-x+1,-z,y+1/2", "-z+1,x+1/2,-y+1/2", "x+1/2,z+1/2,y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x+1", "-z+1/2,-y,x+1", "-y+1,z,-x+1", "z+1,y,x+1/2", "-y+1/2,-z,x+1/2", "-z+1/2,y,-x+1", "z+1,-y+1/2,-x+1", "x+1/2,y+1/2,z", "y+1,-x+1/2,-z", "-x+1,-y+1,z", "-y+1/2,x+1,-z", "x+1/2,-y+1/2,-z", "-y+1,-x+1/2,z", "-x+1,y+1,-z", "y+1/2,x+1,z", "z+1/2,x+1/2,y", "x+1,-z+1/2,-y", "-z+1,-x+1,y", "-x+1/2,z+1,-y", "z+1/2,-x+1/2,-y", "-x+1,-z+1/2,y", "-z+1,x+1,-y", "x+1/2,z+1,y", "y+1/2,z+1/2,x", "y+1/2,-z+1,-x+1/2", "-z+1/2,-y+1/2,x+1/2", "-y+1,z+1/2,-x+1/2", "z+1,y+1/2,x", "-y+1/2,-z+1/2,x", "-z+1/2,y+1/2,-x+1/2", "z+1,-y+1,-x+1/2"], "universal_h_m": "F -4 3 c", "number": 219, "schoenflies": "Td^5", "hall": " F -4a 2 3", "hermann_mauguin": "F -4 3 c", "crystal_class": "cubic", "ncsym": ["x,y,z", "y+1/2,-x,-z", "-x+1/2,-y+1/2,z", "-y,x+1/2,-z", "x,-y,-z", "-y+1/2,-x,z", "-x+1/2,y+1/2,-z", "y,x+1/2,z", "z,x,y", "x+1/2,-z,-y", "-z+1/2,-x+1/2,y", "-x,z+1/2,-y", "z,-x,-y", "-x+1/2,-z,y", "-z+1/2,x+1/2,-y", "x,z+1/2,y", "y,z,x", "y,-z+1/2,-x+1/2", "-z,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x", "-y,-z,x", "-z,y,-x+1/2", "z+1/2,-y+1/2,-x+1/2"]}, {"symops": ["x,y,z", "y+1/4,-x+3/4,-z+1/4", "-x,-y+1/2,z", "-y+3/4,x+3/4,-z+1/4", "x,-y,-z+1/2", "-y+1/4,-x+3/4,z+3/4", "-x,y+1/2,-z+1/2", "y+3/4,x+3/4,z+3/4", "z,x,y", "x+1/4,-z+3/4,-y+1/4", "-z,-x+1/2,y", "-x+3/4,z+3/4,-y+1/4", "z,-x,-y+1/2", "-x+1/4,-z+3/4,y+3/4", "-z,x+1/2,-y+1/2", "x+3/4,z+3/4,y+3/4", "y,z,x", "y,-z,-x+1/2", "-z+1/4,-y+3/4,x+3/4", "-y,z+1/2,-x+1/2", "z+1/4,y+1/4,x+1/4", "-y+1/2,-z,x+1/2", "-z+1/4,y+1/4,-x+3/4", "z+3/4,-y+1/4,-x+3/4", "x+1/2,y+1/2,z+1/2", "y+3/4,-x+5/4,-z+3/4", "-x+1/2,-y+1,z+1/2", "-y+5/4,x+5/4,-z+3/4", "x+1/2,-y+1/2,-z+1", "-y+3/4,-x+5/4,z+5/4", "-x+1/2,y+1,-z+1", "y+5/4,x+5/4,z+5/4", "z+1/2,x+1/2,y+1/2", "x+3/4,-z+5/4,-y+3/4", "-z+1/2,-x+1,y+1/2", "-x+5/4,z+5/4,-y+3/4", "z+1/2,-x+1/2,-y+1", "-x+3/4,-z+5/4,y+5/4", "-z+1/2,x+1,-y+1", "x+5/4,z+5/4,y+5/4", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-z+3/4,-y+5/4,x+5/4", "-y+1/2,z+1,-x+1", "z+3/4,y+3/4,x+3/4", "-y+1,-z+1/2,x+1", "-z+3/4,y+3/4,-x+5/4", "z+5/4,-y+3/4,-x+5/4"], "universal_h_m": "I -4 3 d", "number": 220, "schoenflies": "Td^6", "hall": " I -4bd 2c 3", "hermann_mauguin": "I -4 3 d", "crystal_class": "cubic", "ncsym": ["x,y,z", "y+1/4,-x+3/4,-z+1/4", "-x,-y+1/2,z", "-y+3/4,x+3/4,-z+1/4", "x,-y,-z+1/2", "-y+1/4,-x+3/4,z+3/4", "-x,y+1/2,-z+1/2", "y+3/4,x+3/4,z+3/4", "z,x,y", "x+1/4,-z+3/4,-y+1/4", "-z,-x+1/2,y", "-x+3/4,z+3/4,-y+1/4", "z,-x,-y+1/2", "-x+1/4,-z+3/4,y+3/4", "-z,x+1/2,-y+1/2", "x+3/4,z+3/4,y+3/4", "y,z,x", "y,-z,-x+1/2", "-z+1/4,-y+3/4,x+3/4", "-y,z+1/2,-x+1/2", "z+1/4,y+1/4,x+1/4", "-y+1/2,-z,x+1/2", "-z+1/4,y+1/4,-x+3/4", "z+3/4,-y+1/4,-x+3/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P m -3 m", "number": 221, "schoenflies": "Oh^1", "hall": "-P 4 2 3", "hermann_mauguin": "P m -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "P n -3 n :1", "number": 222, "schoenflies": "Oh^2", "hall": " P 4 2 3 -1n", "hermann_mauguin": "P n -3 n", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x-1/2,y-1/2", "-x,-z,y-1/2", "z-1/2,-x,y-1/2", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y-1/2,x-1/2", "y-1/2,z-1/2,-x", "-z,y-1/2,-x", "z-1/2,-y,-x"], "universal_h_m": "P n -3 n :2", "number": 222, "schoenflies": "Oh^2", "hall": "-P 4a 2bc 3", "hermann_mauguin": "P n -3 n", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x-1/2,y-1/2", "-x,-z,y-1/2", "z-1/2,-x,y-1/2", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y-1/2,x-1/2", "y-1/2,z-1/2,-x", "-z,y-1/2,-x", "z-1/2,-y,-x"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y,z", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z-1/2,-y-1/2", "z,x,-y", "-x-1/2,z-1/2,-y-1/2", "-z,x,y", "-x-1/2,-z-1/2,y-1/2", "z,-x,y", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z,x", "-z-1/2,-y-1/2,x-1/2", "y,-z,x", "z-1/2,y-1/2,x-1/2", "y,z,-x", "-z-1/2,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x-1/2"], "universal_h_m": "P m -3 n", "number": 223, "schoenflies": "Oh^3", "hall": "-P 4n 2 3", "hermann_mauguin": "P m -3 n", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y,z", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z-1/2,-y-1/2", "z,x,-y", "-x-1/2,z-1/2,-y-1/2", "-z,x,y", "-x-1/2,-z-1/2,y-1/2", "z,-x,y", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z,x", "-z-1/2,-y-1/2,x-1/2", "y,-z,x", "z-1/2,y-1/2,x-1/2", "y,z,-x", "-z-1/2,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x-1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P n -3 m :1", "number": 224, "schoenflies": "Oh^4", "hall": " P 4n 2 3 -1n", "hermann_mauguin": "P n -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y,-z+1/2", "-y,-x,-z", "z,x,y", "-x,z+1/2,y+1/2", "-z+1/2,-x+1/2,y", "x+1/2,-z,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y", "-z+1/2,x,-y+1/2", "-x,-z,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x", "-y+1/2,z,-x+1/2", "-z,-y,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2", "-x,y-1/2,z-1/2", "-y-1/2,-x-1/2,z", "x-1/2,-y,z-1/2", "y,x,z", "-z,-x,-y", "x,-z-1/2,-y-1/2", "z-1/2,x-1/2,-y", "-x-1/2,z,-y-1/2", "-z,x-1/2,y-1/2", "-x-1/2,-z-1/2,y", "z-1/2,-x,y-1/2", "x,z,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z-1/2,-y-1/2,x", "y-1/2,-z,x-1/2", "z,y,x", "y-1/2,z-1/2,-x", "-z-1/2,y,-x-1/2", "z,-y-1/2,-x-1/2"], "universal_h_m": "P n -3 m :2", "number": 224, "schoenflies": "Oh^4", "hall": "-P 4bc 2bc 3", "hermann_mauguin": "P n -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y,-z+1/2", "-y,-x,-z", "z,x,y", "-x,z+1/2,y+1/2", "-z+1/2,-x+1/2,y", "x+1/2,-z,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y", "-z+1/2,x,-y+1/2", "-x,-z,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x", "-y+1/2,z,-x+1/2", "-z,-y,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2", "-x,y-1/2,z-1/2", "-y-1/2,-x-1/2,z", "x-1/2,-y,z-1/2", "y,x,z", "-z,-x,-y", "x,-z-1/2,-y-1/2", "z-1/2,x-1/2,-y", "-x-1/2,z,-y-1/2", "-z,x-1/2,y-1/2", "-x-1/2,-z-1/2,y", "z-1/2,-x,y-1/2", "x,z,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z-1/2,-y-1/2,x", "y-1/2,-z,x-1/2", "z,y,x", "y-1/2,z-1/2,-x", "-z-1/2,y,-x-1/2", "z,-y-1/2,-x-1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x+1/2,-y+1/2", "x,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "y,x+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x+1/2,-y+1/2", "-x,z+1/2,-y+1/2", "-z,x+1/2,y+1/2", "-x,-z+1/2,y+1/2", "z,-x+1/2,y+1/2", "x,z+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z+1/2,x+1/2", "-z,-y+1/2,x+1/2", "y,-z+1/2,x+1/2", "z,y+1/2,x+1/2", "y,z+1/2,-x+1/2", "-z,y+1/2,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y+1/2", "x+1/2,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x,z+1/2", "-z+1/2,-x,-y+1/2", "x+1/2,-z,-y+1/2", "z+1/2,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y+1/2", "-x+1/2,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z,x+1/2", "-z+1/2,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y,x+1/2", "y+1/2,z,-x+1/2", "-z+1/2,y,-x+1/2", "z+1/2,-y,-x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x+1/2,-y", "x+1/2,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "-z+1/2,-x+1/2,-y", "x+1/2,-z+1/2,-y", "z+1/2,x+1/2,-y", "-x+1/2,z+1/2,-y", "-z+1/2,x+1/2,y", "-x+1/2,-z+1/2,y", "z+1/2,-x+1/2,y", "x+1/2,z+1/2,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,x", "-z+1/2,-y+1/2,x", "y+1/2,-z+1/2,x", "z+1/2,y+1/2,x", "y+1/2,z+1/2,-x", "-z+1/2,y+1/2,-x", "z+1/2,-y+1/2,-x"], "universal_h_m": "F m -3 m", "number": 225, "schoenflies": "Oh^5", "hall": "-F 4 2 3", "hermann_mauguin": "F m -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x,-y", "x+1/2,z,-y", "-z+1/2,x+1/2,-y", "-x,-z+1/2,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x", "-y,-z,x", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y,z", "-y-1/2,-x,z", "x-1/2,-y-1/2,z", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x,y", "-x-1/2,-z,y", "z-1/2,-x-1/2,y", "x,z-1/2,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y,x", "y,z,-x", "-z,y,-x-1/2", "z-1/2,-y-1/2,-x-1/2", "x,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "y,-x+1,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1,-z+1/2", "-y,-x+1,-z+1/2", "z,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "x,-z+1,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1,-y+1/2", "-x,-z+1,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1,-x+1", "z,y+1/2,-x+1", "-y+1/2,z+1/2,-x+1", "-z+1/2,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1", "-z+1/2,y+1,x+1", "-x,-y+1/2,-z+1/2", "y-1/2,-x+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-y,x,-z+1/2", "-x,y+1/2,z+1/2", "-y-1/2,-x+1/2,z+1/2", "x-1/2,-y,z+1/2", "y,x,z+1/2", "-z,-x+1/2,-y+1/2", "x-1/2,-z+1/2,-y+1/2", "z-1/2,x,-y+1/2", "-x,z,-y+1/2", "-z,x+1/2,y+1/2", "-x-1/2,-z+1/2,y+1/2", "z-1/2,-x,y+1/2", "x,z,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z,x", "-z,-y+1/2,x", "y-1/2,-z+1/2,x", "z-1/2,y+1/2,x+1/2", "y,z+1/2,-x+1/2", "-z,y+1/2,-x", "z-1/2,-y,-x", "x+1/2,y,z+1/2", "-y+1,x,z+1/2", "-x+1,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1,x,-z+1/2", "-x+1,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x,y+1/2", "-x+1,z,y+1/2", "-z+1,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x,-y+1/2", "x+1,z,-y+1/2", "-z+1,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/2,y,-x+1", "-y+1,z,-x+1", "-z+1,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1", "-z+1,y+1/2,x+1", "-x+1/2,-y,-z+1/2", "y,-x,-z+1/2", "x,y-1/2,-z+1/2", "-y+1/2,x-1/2,-z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y-1/2,z+1/2", "y+1/2,x-1/2,z+1/2", "-z+1/2,-x,-y+1/2", "x,-z,-y+1/2", "z,x-1/2,-y+1/2", "-x+1/2,z-1/2,-y+1/2", "-z+1/2,x,y+1/2", "-x,-z,y+1/2", "z,-x-1/2,y+1/2", "x+1/2,z-1/2,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z-1/2,x", "-z+1/2,-y,x", "y,-z,x", "z,y,x+1/2", "y+1/2,z,-x+1/2", "-z+1/2,y,-x", "z,-y-1/2,-x", "x+1/2,y+1/2,z", "-y+1,x+1/2,z", "-x+1,-y+1,z", "y+1/2,-x+1,z", "x+1/2,-y+1/2,-z", "y+1,x+1/2,-z", "-x+1,y+1,-z", "-y+1/2,-x+1,-z", "z+1/2,x+1/2,y", "-x+1,z+1/2,y", "-z+1,-x+1,y", "x+1/2,-z+1,y", "z+1/2,-x+1/2,-y", "x+1,z+1/2,-y", "-z+1,x+1,-y", "-x+1/2,-z+1,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1,z+1/2,-x+1/2", "-z+1,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x+1/2", "-z+1,y+1,x+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z", "y+1/2,x,z", "-z+1/2,-x+1/2,-y", "x,-z+1/2,-y", "z,x,-y", "-x+1/2,z,-y", "-z+1/2,x+1/2,y", "-x,-z+1/2,y", "z,-x,y", "x+1/2,z,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z,x-1/2", "-z+1/2,-y+1/2,x-1/2", "y,-z+1/2,x-1/2", "z,y+1/2,x", "y+1/2,z+1/2,-x", "-z+1/2,y+1/2,-x-1/2", "z,-y,-x-1/2"], "universal_h_m": "F m -3 c", "number": 226, "schoenflies": "Oh^6", "hall": "-F 4a 2 3", "hermann_mauguin": "F m -3 c", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x,-y", "x+1/2,z,-y", "-z+1/2,x+1/2,-y", "-x,-z+1/2,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x", "-y,-z,x", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y,z", "-y-1/2,-x,z", "x-1/2,-y-1/2,z", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x,y", "-x-1/2,-z,y", "z-1/2,-x-1/2,y", "x,z-1/2,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y,x", "y,z,-x", "-z,y,-x-1/2", "z-1/2,-y-1/2,-x-1/2"]}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+1/4,-y+1/4,-z+1/4", "y,-x,-z", "x+1/4,y-1/4,-z-1/4", "-y-1/2,x,-z-1/2", "-x+1/4,y+1/4,z+1/4", "-y,-x,z", "x+1/4,-y-1/4,z-1/4", "y-1/2,x,z-1/2", "-z+1/4,-x+1/4,-y+1/4", "x,-z,-y", "z+1/4,x-1/4,-y-1/4", "-x-1/2,z,-y-1/2", "-z+1/4,x+1/4,y+1/4", "-x,-z,y", "z+1/4,-x-1/4,y-1/4", "x-1/2,z,y-1/2", "-y+1/4,-z+1/4,-x+1/4", "-y-1/4,z+1/4,x-1/4", "-z,-y-1/2,x-1/2", "y-1/4,-z-1/4,x+1/4", "z,y,x", "y+1/4,z+1/4,-x+1/4", "-z,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "-x+1/4,-y+3/4,-z+3/4", "y,-x+1/2,-z+1/2", "x+1/4,y+1/4,-z+1/4", "-y-1/2,x+1/2,-z", "-x+1/4,y+3/4,z+3/4", "-y,-x+1/2,z+1/2", "x+1/4,-y+1/4,z+1/4", "y-1/2,x+1/2,z", "-z+1/4,-x+3/4,-y+3/4", "x,-z+1/2,-y+1/2", "z+1/4,x+1/4,-y+1/4", "-x-1/2,z+1/2,-y", "-z+1/4,x+3/4,y+3/4", "-x,-z+1/2,y+1/2", "z+1/4,-x+1/4,y+1/4", "x-1/2,z+1/2,y", "-y+1/4,-z+3/4,-x+3/4", "-y-1/4,z+3/4,x+1/4", "-z,-y,x", "y-1/4,-z+1/4,x+3/4", "z,y+1/2,x+1/2", "y+1/4,z+3/4,-x+3/4", "-z,y,-x", "z-1/2,-y,-x+1/2", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "-x+3/4,-y+1/4,-z+3/4", "y+1/2,-x,-z+1/2", "x+3/4,y-1/4,-z+1/4", "-y,x,-z", "-x+3/4,y+1/4,z+3/4", "-y+1/2,-x,z+1/2", "x+3/4,-y-1/4,z+1/4", "y,x,z", "-z+3/4,-x+1/4,-y+3/4", "x+1/2,-z,-y+1/2", "z+3/4,x-1/4,-y+1/4", "-x,z,-y", "-z+3/4,x+1/4,y+3/4", "-x+1/2,-z,y+1/2", "z+3/4,-x-1/4,y+1/4", "x,z,y", "-y+3/4,-z+1/4,-x+3/4", "-y+1/4,z+1/4,x+1/4", "-z+1/2,-y-1/2,x", "y+1/4,-z-1/4,x+3/4", "z+1/2,y,x+1/2", "y+3/4,z+1/4,-x+3/4", "-z+1/2,y-1/2,-x", "z,-y-1/2,-x+1/2", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4", "-x+3/4,-y+3/4,-z+1/4", "y+1/2,-x+1/2,-z", "x+3/4,y+1/4,-z-1/4", "-y,x+1/2,-z-1/2", "-x+3/4,y+3/4,z+1/4", "-y+1/2,-x+1/2,z", "x+3/4,-y+1/4,z-1/4", "y,x+1/2,z-1/2", "-z+3/4,-x+3/4,-y+1/4", "x+1/2,-z+1/2,-y", "z+3/4,x+1/4,-y-1/4", "-x,z+1/2,-y-1/2", "-z+3/4,x+3/4,y+1/4", "-x+1/2,-z+1/2,y", "z+3/4,-x+1/4,y-1/4", "x,z+1/2,y-1/2", "-y+3/4,-z+3/4,-x+1/4", "-y+1/4,z+3/4,x-1/4", "-z+1/2,-y,x-1/2", "y+1/4,-z+1/4,x+1/4", "z+1/2,y+1/2,x", "y+3/4,z+3/4,-x+1/4", "-z+1/2,y,-x-1/2", "z,-y,-x"], "universal_h_m": "F d -3 m :1", "number": 227, "schoenflies": "Oh^7", "hall": " F 4d 2 3 -1d", "hermann_mauguin": "F d -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+1/4,-y+1/4,-z+1/4", "y,-x,-z", "x+1/4,y-1/4,-z-1/4", "-y-1/2,x,-z-1/2", "-x+1/4,y+1/4,z+1/4", "-y,-x,z", "x+1/4,-y-1/4,z-1/4", "y-1/2,x,z-1/2", "-z+1/4,-x+1/4,-y+1/4", "x,-z,-y", "z+1/4,x-1/4,-y-1/4", "-x-1/2,z,-y-1/2", "-z+1/4,x+1/4,y+1/4", "-x,-z,y", "z+1/4,-x-1/4,y-1/4", "x-1/2,z,y-1/2", "-y+1/4,-z+1/4,-x+1/4", "-y-1/4,z+1/4,x-1/4", "-z,-y-1/2,x-1/2", "y-1/4,-z-1/4,x+1/4", "z,y,x", "y+1/4,z+1/4,-x+1/4", "-z,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x"]}, {"symops": ["x,y,z", "-y,x+1/4,z+1/4", "-x+3/4,-y+1/4,z+1/2", "y+3/4,-x,z+3/4", "x,-y+1/4,-z+1/4", "y+3/4,x+1/4,-z+1/2", "-x+3/4,y,-z+3/4", "-y,-x,-z", "z,x,y", "-x,z+1/4,y+1/4", "-z+3/4,-x+1/4,y+1/2", "x+3/4,-z,y+3/4", "z,-x+1/4,-y+1/4", "x+3/4,z+1/4,-y+1/2", "-z+3/4,x,-y+3/4", "-x,-z,-y", "y,z,x", "y+1/2,-z+3/4,-x+1/4", "z+1/4,y+3/4,-x+1/2", "-y+1/4,z+1/2,-x+3/4", "-z,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+1/4", "-z+1/2,y+1/4,x+3/4", "-x,-y,-z", "y,-x-1/4,-z-1/4", "x-3/4,y-1/4,-z-1/2", "-y-3/4,x,-z-3/4", "-x,y-1/4,z-1/4", "-y-3/4,-x-1/4,z-1/2", "x-3/4,-y,z-3/4", "y,x,z", "-z,-x,-y", "x,-z-1/4,-y-1/4", "z-3/4,x-1/4,-y-1/2", "-x-3/4,z,-y-3/4", "-z,x-1/4,y-1/4", "-x-3/4,-z-1/4,y-1/2", "z-3/4,-x,y-3/4", "x,z,y", "-y,-z,-x", "-y-1/2,z-3/4,x-1/4", "-z-1/4,-y-3/4,x-1/2", "y-1/4,-z-1/2,x-3/4", "z,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-1/4", "z-1/2,-y-1/4,-x-3/4", "x,y+1/2,z+1/2", "-y,x+3/4,z+3/4", "-x+3/4,-y+3/4,z+1", "y+3/4,-x+1/2,z+5/4", "x,-y+3/4,-z+3/4", "y+3/4,x+3/4,-z+1", "-x+3/4,y+1/2,-z+5/4", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+3/4,y+3/4", "-z+3/4,-x+3/4,y+1", "x+3/4,-z+1/2,y+5/4", "z,-x+3/4,-y+3/4", "x+3/4,z+3/4,-y+1", "-z+3/4,x+1/2,-y+5/4", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y+1/2,-z+5/4,-x+3/4", "z+1/4,y+5/4,-x+1", "-y+1/4,z+1,-x+5/4", "-z,-y+1,-x+1", "-y+1/4,-z+3/4,x+1/2", "z+1/4,-y+1/2,x+3/4", "-z+1/2,y+3/4,x+5/4", "-x,-y+1/2,-z+1/2", "y,-x+1/4,-z+1/4", "x-3/4,y+1/4,-z", "-y-3/4,x+1/2,-z-1/4", "-x,y+1/4,z+1/4", "-y-3/4,-x+1/4,z", "x-3/4,-y+1/2,z-1/4", "y,x+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "x,-z+1/4,-y+1/4", "z-3/4,x+1/4,-y", "-x-3/4,z+1/2,-y-1/4", "-z,x+1/4,y+1/4", "-x-3/4,-z+1/4,y", "z-3/4,-x+1/2,y-1/4", "x,z+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y-1/2,z-1/4,x+1/4", "-z-1/4,-y-1/4,x", "y-1/4,-z,x-1/4", "z,y,x", "y-1/4,z+1/4,-x+1/2", "-z-1/4,y+1/2,-x+1/4", "z-1/2,-y+1/4,-x-1/4", "x+1/2,y,z+1/2", "-y+1/2,x+1/4,z+3/4", "-x+5/4,-y+1/4,z+1", "y+5/4,-x,z+5/4", "x+1/2,-y+1/4,-z+3/4", "y+5/4,x+1/4,-z+1", "-x+5/4,y,-z+5/4", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z+1/4,y+3/4", "-z+5/4,-x+1/4,y+1", "x+5/4,-z,y+5/4", "z+1/2,-x+1/4,-y+3/4", "x+5/4,z+1/4,-y+1", "-z+5/4,x,-y+5/4", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1,-z+3/4,-x+3/4", "z+3/4,y+3/4,-x+1", "-y+3/4,z+1/2,-x+5/4", "-z+1/2,-y+1/2,-x+1", "-y+3/4,-z+1/4,x+1/2", "z+3/4,-y,x+3/4", "-z+1,y+1/4,x+5/4", "-x+1/2,-y,-z+1/2", "y+1/2,-x-1/4,-z+1/4", "x-1/4,y-1/4,-z", "-y-1/4,x,-z-1/4", "-x+1/2,y-1/4,z+1/4", "-y-1/4,-x-1/4,z", "x-1/4,-y,z-1/4", "y+1/2,x,z+1/2", "-z+1/2,-x,-y+1/2", "x+1/2,-z-1/4,-y+1/4", "z-1/4,x-1/4,-y", "-x-1/4,z,-y-1/4", "-z+1/2,x-1/4,y+1/4", "-x-1/4,-z-1/4,y", "z-1/4,-x,y-1/4", "x+1/2,z,y+1/2", "-y+1/2,-z,-x+1/2", "-y,z-3/4,x+1/4", "-z+1/4,-y-3/4,x", "y+1/4,-z-1/2,x-1/4", "z+1/2,y-1/2,x", "y+1/4,z-1/4,-x+1/2", "-z+1/4,y,-x+1/4", "z,-y-1/4,-x-1/4", "x+1/2,y+1/2,z", "-y+1/2,x+3/4,z+1/4", "-x+5/4,-y+3/4,z+1/2", "y+5/4,-x+1/2,z+3/4", "x+1/2,-y+3/4,-z+1/4", "y+5/4,x+3/4,-z+1/2", "-x+5/4,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+3/4,y+1/4", "-z+5/4,-x+3/4,y+1/2", "x+5/4,-z+1/2,y+3/4", "z+1/2,-x+3/4,-y+1/4", "x+5/4,z+3/4,-y+1/2", "-z+5/4,x+1/2,-y+3/4", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1,-z+5/4,-x+1/4", "z+3/4,y+5/4,-x+1/2", "-y+3/4,z+1,-x+3/4", "-z+1/2,-y+1,-x+1/2", "-y+3/4,-z+3/4,x", "z+3/4,-y+1/2,x+1/4", "-z+1,y+3/4,x+3/4", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/4,-z-1/4", "x-1/4,y+1/4,-z-1/2", "-y-1/4,x+1/2,-z-3/4", "-x+1/2,y+1/4,z-1/4", "-y-1/4,-x+1/4,z-1/2", "x-1/4,-y+1/2,z-3/4", "y+1/2,x+1/2,z", "-z+1/2,-x+1/2,-y", "x+1/2,-z+1/4,-y-1/4", "z-1/4,x+1/4,-y-1/2", "-x-1/4,z+1/2,-y-3/4", "-z+1/2,x+1/4,y-1/4", "-x-1/4,-z+1/4,y-1/2", "z-1/4,-x+1/2,y-3/4", "x+1/2,z+1/2,y", "-y+1/2,-z+1/2,-x", "-y,z-1/4,x-1/4", "-z+1/4,-y-1/4,x-1/2", "y+1/4,-z,x-3/4", "z+1/2,y,x-1/2", "y+1/4,z+1/4,-x", "-z+1/4,y+1/2,-x-1/4", "z,-y+1/4,-x-3/4"], "universal_h_m": "F d -3 m :2", "number": 227, "schoenflies": "Oh^7", "hall": "-F 4vw 2vw 3", "hermann_mauguin": "F d -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x+1/4,z+1/4", "-x+3/4,-y+1/4,z+1/2", "y+3/4,-x,z+3/4", "x,-y+1/4,-z+1/4", "y+3/4,x+1/4,-z+1/2", "-x+3/4,y,-z+3/4", "-y,-x,-z", "z,x,y", "-x,z+1/4,y+1/4", "-z+3/4,-x+1/4,y+1/2", "x+3/4,-z,y+3/4", "z,-x+1/4,-y+1/4", "x+3/4,z+1/4,-y+1/2", "-z+3/4,x,-y+3/4", "-x,-z,-y", "y,z,x", "y+1/2,-z+3/4,-x+1/4", "z+1/4,y+3/4,-x+1/2", "-y+1/4,z+1/2,-x+3/4", "-z,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+1/4", "-z+1/2,y+1/4,x+3/4", "-x,-y,-z", "y,-x-1/4,-z-1/4", "x-3/4,y-1/4,-z-1/2", "-y-3/4,x,-z-3/4", "-x,y-1/4,z-1/4", "-y-3/4,-x-1/4,z-1/2", "x-3/4,-y,z-3/4", "y,x,z", "-z,-x,-y", "x,-z-1/4,-y-1/4", "z-3/4,x-1/4,-y-1/2", "-x-3/4,z,-y-3/4", "-z,x-1/4,y-1/4", "-x-3/4,-z-1/4,y-1/2", "z-3/4,-x,y-3/4", "x,z,y", "-y,-z,-x", "-y-1/2,z-3/4,x-1/4", "-z-1/4,-y-3/4,x-1/2", "y-1/4,-z-1/2,x-3/4", "z,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-1/4", "z-1/2,-y-1/4,-x-3/4"]}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+3/4,-y+1/4,-z+1/4", "y+1/2,-x,-z", "x+3/4,y-1/4,-z-1/4", "-y,x,-z-1/2", "-x+3/4,y+1/4,z+1/4", "-y+1/2,-x,z", "x+3/4,-y-1/4,z-1/4", "y,x,z-1/2", "-z+3/4,-x+1/4,-y+1/4", "x+1/2,-z,-y", "z+3/4,x-1/4,-y-1/4", "-x,z,-y-1/2", "-z+3/4,x+1/4,y+1/4", "-x+1/2,-z,y", "z+3/4,-x-1/4,y-1/4", "x,z,y-1/2", "-y+3/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x-1/4", "-z+1/2,-y-1/2,x-1/2", "y+1/4,-z-1/4,x+1/4", "z+1/2,y,x", "y+3/4,z+1/4,-x+1/4", "-z+1/2,y-1/2,-x-1/2", "z,-y-1/2,-x", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "-x+3/4,-y+3/4,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x+3/4,y+1/4,-z+1/4", "-y,x+1/2,-z", "-x+3/4,y+3/4,z+3/4", "-y+1/2,-x+1/2,z+1/2", "x+3/4,-y+1/4,z+1/4", "y,x+1/2,z", "-z+3/4,-x+3/4,-y+3/4", "x+1/2,-z+1/2,-y+1/2", "z+3/4,x+1/4,-y+1/4", "-x,z+1/2,-y", "-z+3/4,x+3/4,y+3/4", "-x+1/2,-z+1/2,y+1/2", "z+3/4,-x+1/4,y+1/4", "x,z+1/2,y", "-y+3/4,-z+3/4,-x+3/4", "-y+1/4,z+3/4,x+1/4", "-z+1/2,-y,x", "y+1/4,-z+1/4,x+3/4", "z+1/2,y+1/2,x+1/2", "y+3/4,z+3/4,-x+3/4", "-z+1/2,y,-x", "z,-y,-x+1/2", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "-x+5/4,-y+1/4,-z+3/4", "y+1,-x,-z+1/2", "x+5/4,y-1/4,-z+1/4", "-y+1/2,x,-z", "-x+5/4,y+1/4,z+3/4", "-y+1,-x,z+1/2", "x+5/4,-y-1/4,z+1/4", "y+1/2,x,z", "-z+5/4,-x+1/4,-y+3/4", "x+1,-z,-y+1/2", "z+5/4,x-1/4,-y+1/4", "-x+1/2,z,-y", "-z+5/4,x+1/4,y+3/4", "-x+1,-z,y+1/2", "z+5/4,-x-1/4,y+1/4", "x+1/2,z,y", "-y+5/4,-z+1/4,-x+3/4", "-y+3/4,z+1/4,x+1/4", "-z+1,-y-1/2,x", "y+3/4,-z-1/4,x+3/4", "z+1,y,x+1/2", "y+5/4,z+1/4,-x+3/4", "-z+1,y-1/2,-x", "z+1/2,-y-1/2,-x+1/2", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4", "-x+5/4,-y+3/4,-z+1/4", "y+1,-x+1/2,-z", "x+5/4,y+1/4,-z-1/4", "-y+1/2,x+1/2,-z-1/2", "-x+5/4,y+3/4,z+1/4", "-y+1,-x+1/2,z", "x+5/4,-y+1/4,z-1/4", "y+1/2,x+1/2,z-1/2", "-z+5/4,-x+3/4,-y+1/4", "x+1,-z+1/2,-y", "z+5/4,x+1/4,-y-1/4", "-x+1/2,z+1/2,-y-1/2", "-z+5/4,x+3/4,y+1/4", "-x+1,-z+1/2,y", "z+5/4,-x+1/4,y-1/4", "x+1/2,z+1/2,y-1/2", "-y+5/4,-z+3/4,-x+1/4", "-y+3/4,z+3/4,x-1/4", "-z+1,-y,x-1/2", "y+3/4,-z+1/4,x+1/4", "z+1,y+1/2,x", "y+5/4,z+3/4,-x+1/4", "-z+1,y,-x-1/2", "z+1/2,-y,-x"], "universal_h_m": "F d -3 c :1", "number": 228, "schoenflies": "Oh^8", "hall": " F 4d 2 3 -1ad", "hermann_mauguin": "F d -3 c", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+3/4,-y+1/4,-z+1/4", "y+1/2,-x,-z", "x+3/4,y-1/4,-z-1/4", "-y,x,-z-1/2", "-x+3/4,y+1/4,z+1/4", "-y+1/2,-x,z", "x+3/4,-y-1/4,z-1/4", "y,x,z-1/2", "-z+3/4,-x+1/4,-y+1/4", "x+1/2,-z,-y", "z+3/4,x-1/4,-y-1/4", "-x,z,-y-1/2", "-z+3/4,x+1/4,y+1/4", "-x+1/2,-z,y", "z+3/4,-x-1/4,y-1/4", "x,z,y-1/2", "-y+3/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x-1/4", "-z+1/2,-y-1/2,x-1/2", "y+1/4,-z-1/4,x+1/4", "z+1/2,y,x", "y+3/4,z+1/4,-x+1/4", "-z+1/2,y-1/2,-x-1/2", "z,-y-1/2,-x"]}, {"symops": ["x,y,z", "-y+1/2,x+1/4,z+1/4", "-x+1/4,-y+3/4,z+1/2", "y+3/4,-x+1/2,z+3/4", "x,-y+1/4,-z+1/4", "y+1/4,x+1/4,-z+1/2", "-x+1/4,y+1/2,-z+3/4", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z+1/4,y+1/4", "-z+1/4,-x+3/4,y+1/2", "x+3/4,-z+1/2,y+3/4", "z,-x+1/4,-y+1/4", "x+1/4,z+1/4,-y+1/2", "-z+1/4,x+1/2,-y+3/4", "-x,-z+1/2,-y", "y,z,x", "y+1/2,-z+1/4,-x+3/4", "z+1/4,y+3/4,-x", "-y+3/4,z+1/2,-x+1/4", "-z+1/2,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+3/4", "-z,y+3/4,x+1/4", "-x,-y,-z", "y-1/2,-x-1/4,-z-1/4", "x-1/4,y-3/4,-z-1/2", "-y-3/4,x-1/2,-z-3/4", "-x,y-1/4,z-1/4", "-y-1/4,-x-1/4,z-1/2", "x-1/4,-y-1/2,z-3/4", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z-1/4,-y-1/4", "z-1/4,x-3/4,-y-1/2", "-x-3/4,z-1/2,-y-3/4", "-z,x-1/4,y-1/4", "-x-1/4,-z-1/4,y-1/2", "z-1/4,-x-1/2,y-3/4", "x,z-1/2,y", "-y,-z,-x", "-y-1/2,z-1/4,x-3/4", "-z-1/4,-y-3/4,x", "y-3/4,-z-1/2,x-1/4", "z-1/2,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-3/4", "z,-y-3/4,-x-1/4", "x,y+1/2,z+1/2", "-y+1/2,x+3/4,z+3/4", "-x+1/4,-y+5/4,z+1", "y+3/4,-x+1,z+5/4", "x,-y+3/4,-z+3/4", "y+1/4,x+3/4,-z+1", "-x+1/4,y+1,-z+5/4", "-y,-x+1,-z+1/2", "z,x+1/2,y+1/2", "-x+1/2,z+3/4,y+3/4", "-z+1/4,-x+5/4,y+1", "x+3/4,-z+1,y+5/4", "z,-x+3/4,-y+3/4", "x+1/4,z+3/4,-y+1", "-z+1/4,x+1,-y+5/4", "-x,-z+1,-y+1/2", "y,z+1/2,x+1/2", "y+1/2,-z+3/4,-x+5/4", "z+1/4,y+5/4,-x+1/2", "-y+3/4,z+1,-x+3/4", "-z+1/2,-y+1,-x+1", "-y+1/4,-z+3/4,x+1/2", "z+1/4,-y+1/2,x+5/4", "-z,y+5/4,x+3/4", "-x,-y+1/2,-z+1/2", "y-1/2,-x+1/4,-z+1/4", "x-1/4,y-1/4,-z", "-y-3/4,x,-z-1/4", "-x,y+1/4,z+1/4", "-y-1/4,-x+1/4,z", "x-1/4,-y,z-1/4", "y,x,z+1/2", "-z,-x+1/2,-y+1/2", "x-1/2,-z+1/4,-y+1/4", "z-1/4,x-1/4,-y", "-x-3/4,z,-y-1/4", "-z,x+1/4,y+1/4", "-x-1/4,-z+1/4,y", "z-1/4,-x,y-1/4", "x,z,y+1/2", "-y,-z+1/2,-x+1/2", "-y-1/2,z+1/4,x-1/4", "-z-1/4,-y-1/4,x+1/2", "y-3/4,-z,x+1/4", "z-1/2,y,x", "y-1/4,z+1/4,-x+1/2", "-z-1/4,y+1/2,-x-1/4", "z,-y-1/4,-x+1/4", "x+1/2,y,z+1/2", "-y+1,x+1/4,z+3/4", "-x+3/4,-y+3/4,z+1", "y+5/4,-x+1/2,z+5/4", "x+1/2,-y+1/4,-z+3/4", "y+3/4,x+1/4,-z+1", "-x+3/4,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x,y+1/2", "-x+1,z+1/4,y+3/4", "-z+3/4,-x+3/4,y+1", "x+5/4,-z+1/2,y+5/4", "z+1/2,-x+1/4,-y+3/4", "x+3/4,z+1/4,-y+1", "-z+3/4,x+1/2,-y+5/4", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z,x+1/2", "y+1,-z+1/4,-x+5/4", "z+3/4,y+3/4,-x+1/2", "-y+5/4,z+1/2,-x+3/4", "-z+1,-y+1/2,-x+1", "-y+3/4,-z+1/4,x+1/2", "z+3/4,-y,x+5/4", "-z+1/2,y+3/4,x+3/4", "-x+1/2,-y,-z+1/2", "y,-x-1/4,-z+1/4", "x+1/4,y-3/4,-z", "-y-1/4,x-1/2,-z-1/4", "-x+1/2,y-1/4,z+1/4", "-y+1/4,-x-1/4,z", "x+1/4,-y-1/2,z-1/4", "y+1/2,x-1/2,z+1/2", "-z+1/2,-x,-y+1/2", "x,-z-1/4,-y+1/4", "z+1/4,x-3/4,-y", "-x-1/4,z-1/2,-y-1/4", "-z+1/2,x-1/4,y+1/4", "-x+1/4,-z-1/4,y", "z+1/4,-x-1/2,y-1/4", "x+1/2,z-1/2,y+1/2", "-y+1/2,-z,-x+1/2", "-y,z-1/4,x-1/4", "-z+1/4,-y-3/4,x+1/2", "y-1/4,-z-1/2,x+1/4", "z,y-1/2,x", "y+1/4,z-1/4,-x+1/2", "-z+1/4,y,-x-1/4", "z+1/2,-y-3/4,-x+1/4", "x+1/2,y+1/2,z", "-y+1,x+3/4,z+1/4", "-x+3/4,-y+5/4,z+1/2", "y+5/4,-x+1,z+3/4", "x+1/2,-y+3/4,-z+1/4", "y+3/4,x+3/4,-z+1/2", "-x+3/4,y+1,-z+3/4", "-y+1/2,-x+1,-z", "z+1/2,x+1/2,y", "-x+1,z+3/4,y+1/4", "-z+3/4,-x+5/4,y+1/2", "x+5/4,-z+1,y+3/4", "z+1/2,-x+3/4,-y+1/4", "x+3/4,z+3/4,-y+1/2", "-z+3/4,x+1,-y+3/4", "-x+1/2,-z+1,-y", "y+1/2,z+1/2,x", "y+1,-z+3/4,-x+3/4", "z+3/4,y+5/4,-x", "-y+5/4,z+1,-x+1/4", "-z+1,-y+1,-x+1/2", "-y+3/4,-z+3/4,x", "z+3/4,-y+1/2,x+3/4", "-z+1/2,y+5/4,x+1/4", "-x+1/2,-y+1/2,-z", "y,-x+1/4,-z-1/4", "x+1/4,y-1/4,-z-1/2", "-y-1/4,x,-z-3/4", "-x+1/2,y+1/4,z-1/4", "-y+1/4,-x+1/4,z-1/2", "x+1/4,-y,z-3/4", "y+1/2,x,z", "-z+1/2,-x+1/2,-y", "x,-z+1/4,-y-1/4", "z+1/4,x-1/4,-y-1/2", "-x-1/4,z,-y-3/4", "-z+1/2,x+1/4,y-1/4", "-x+1/4,-z+1/4,y-1/2", "z+1/4,-x,y-3/4", "x+1/2,z,y", "-y+1/2,-z+1/2,-x", "-y,z+1/4,x-3/4", "-z+1/4,-y-1/4,x", "y-1/4,-z,x-1/4", "z,y,x-1/2", "y+1/4,z+1/4,-x", "-z+1/4,y+1/2,-x-3/4", "z+1/2,-y-1/4,-x-1/4"], "universal_h_m": "F d -3 c :2", "number": 228, "schoenflies": "Oh^8", "hall": "-F 4ud 2vw 3", "hermann_mauguin": "F d -3 c", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x+1/4,z+1/4", "-x+1/4,-y+3/4,z+1/2", "y+3/4,-x+1/2,z+3/4", "x,-y+1/4,-z+1/4", "y+1/4,x+1/4,-z+1/2", "-x+1/4,y+1/2,-z+3/4", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z+1/4,y+1/4", "-z+1/4,-x+3/4,y+1/2", "x+3/4,-z+1/2,y+3/4", "z,-x+1/4,-y+1/4", "x+1/4,z+1/4,-y+1/2", "-z+1/4,x+1/2,-y+3/4", "-x,-z+1/2,-y", "y,z,x", "y+1/2,-z+1/4,-x+3/4", "z+1/4,y+3/4,-x", "-y+3/4,z+1/2,-x+1/4", "-z+1/2,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+3/4", "-z,y+3/4,x+1/4", "-x,-y,-z", "y-1/2,-x-1/4,-z-1/4", "x-1/4,y-3/4,-z-1/2", "-y-3/4,x-1/2,-z-3/4", "-x,y-1/4,z-1/4", "-y-1/4,-x-1/4,z-1/2", "x-1/4,-y-1/2,z-3/4", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z-1/4,-y-1/4", "z-1/4,x-3/4,-y-1/2", "-x-3/4,z-1/2,-y-3/4", "-z,x-1/4,y-1/4", "-x-1/4,-z-1/4,y-1/2", "z-1/4,-x-1/2,y-3/4", "x,z-1/2,y", "-y,-z,-x", "-y-1/2,z-1/4,x-3/4", "-z-1/4,-y-3/4,x", "y-3/4,-z-1/2,x-1/4", "z-1/2,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-3/4", "z,-y-3/4,-x-1/4"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "I m -3 m", "number": 229, "schoenflies": "Oh^9", "hall": "-I 4 2 3", "hermann_mauguin": "I m -3 m", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "-z,-x,-y", "x-1/4,-z-3/4,-y-1/4", "z-1/2,x,-y-1/2", "-x-1/4,z-1/4,-y-3/4", "-z,x,y-1/2", "-x-1/4,-z-3/4,y-3/4", "z-1/2,-x,y", "x-1/4,z-1/4,y-1/4", "-y,-z,-x", "-y-1/2,z-1/2,x", "-z-3/4,-y-1/4,x-1/4", "y,-z-1/2,x-1/2", "z-1/4,y-1/4,x-1/4", "y-1/2,z,-x-1/2", "-z-3/4,y-3/4,-x-1/4", "z-3/4,-y-1/4,-x-3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y+1/2", "-x+3/4,z+5/4,y+3/4", "-z+1,-x+1/2,y+1", "x+3/4,-z+3/4,y+5/4", "z+1/2,-x+1/2,-y+1", "x+3/4,z+5/4,-y+5/4", "-z+1,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x+1/2", "y+1,-z+1,-x+1/2", "z+5/4,y+3/4,-x+3/4", "-y+1/2,z+1,-x+1", "-z+3/4,-y+3/4,-x+3/4", "-y+1,-z+1/2,x+1", "z+5/4,-y+5/4,x+3/4", "-z+5/4,y+3/4,x+5/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z", "-y+1/4,-x-1/4,z-1/4", "x,-y+1/2,z+1/2", "y+1/4,x+1/4,z+1/4", "-z+1/2,-x+1/2,-y+1/2", "x+1/4,-z-1/4,-y+1/4", "z,x+1/2,-y", "-x+1/4,z+1/4,-y-1/4", "-z+1/2,x+1/2,y", "-x+1/4,-z-1/4,y-1/4", "z,-x+1/2,y+1/2", "x+1/4,z+1/4,y+1/4", "-y+1/2,-z+1/2,-x+1/2", "-y,z,x+1/2", "-z-1/4,-y+1/4,x+1/4", "y+1/2,-z,x", "z+1/4,y+1/4,x+1/4", "y,z+1/2,-x", "-z-1/4,y-1/4,-x+1/4", "z-1/4,-y+1/4,-x-1/4"], "universal_h_m": "I a -3 d", "number": 230, "schoenflies": "Oh^10", "hall": "-I 4bd 2c 3", "hermann_mauguin": "I a -3 d", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "-z,-x,-y", "x-1/4,-z-3/4,-y-1/4", "z-1/2,x,-y-1/2", "-x-1/4,z-1/4,-y-3/4", "-z,x,y-1/2", "-x-1/4,-z-3/4,y-3/4", "z-1/2,-x,y", "x-1/4,z-1/4,y-1/4", "-y,-z,-x", "-y-1/2,z-1/2,x", "-z-3/4,-y-1/4,x-1/4", "y,-z-1/2,x-1/2", "z-1/4,y-1/4,x-1/4", "y-1/2,z,-x-1/2", "-z-3/4,y-3/4,-x-1/4", "z-3/4,-y-1/4,-x-3/4"]}, {"symops": ["x,y,z", "1/2+x,1/2+y,z"], "universal_h_m": "C 1", "number": 1, "schoenflies": "C1^1", "hall": "P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)", "hermann_mauguin": "C 1", "crystal_class": "triclinic", "ncsym": ["x, y, z"]}, {"symops": ["x,y,z", "-x,-y,-z", "x,1/2+y,1/2+z", "-x,1/2-y,1/2-z"], "universal_h_m": "A -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)", "hermann_mauguin": "A -1", "crystal_class": "triclinic", "ncsym": ["x, y, z", "-x, -y, -z"]}, {"symops": ["x, y, z", "x+1/2, y, z+1/2", "-x, -y, -z", "-x+1/2, -y, -z+1/2"], "universal_h_m": "B -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)", "hermann_mauguin": "B -1", "crystal_class": "triclinic", "ncsym": ["x, y, z", "-x, -y, -z"]}, {"symops": ["x,y,z", "1/2-x,1/2-y,1/2-z", "1/2+x,1/2+y,1/2+z", "-x,-y,-z"], "universal_h_m": "I -1", "number": 2, "schoenflies": "D2^4", "hall": "-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)", "hermann_mauguin": "I -1", "crystal_class": "triclinic", "ncsym": ["x,y,z", "-x,-y,-z"]}, {"symops": ["x, y, z", "y, x, -z+1/2", "x+2/3, y+1/3, z+1/3", "y+2/3, x+1/3, -z+5/6", "x+1/3, y+2/3, z+2/3", "y+1/3, x+2/3, -z+7/6", "-x, -y, -z", "-y, -x, z-1/2", "-x+2/3, -y+1/3, -z+1/3", "-y+2/3, -x+1/3, z-1/6", "-x+1/3, -y+2/3, -z+2/3", "-y+1/3, -x+2/3, z+1/6"], "universal_h_m": "R 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)", "hermann_mauguin": "R 1 2/c 1 (\"rhombohedral\" setting)", "crystal_class": "rhombohedral", "ncsym": ["x, y, z", "y, x, -z+1/2", "-x, -y, -z", "-y, -x, z-1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2"], "universal_h_m": "P 21 21 21 (origin shift x,y,z+1/4)", "number": 19, "schoenflies": "D2^4", "hall": " P 2ac 2ab (x,y,z+1/4)", "hermann_mauguin": "P 21 21 21 (origin shift x,y,z+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2"]}, {"symops": ["x, y, z", "-x, y+1/2, -z", "x+1/2, y, z+1/2", "-x+1/2, y+1/2, -z+1/2"], "universal_h_m": "B 1 21 1", "number": 4, "schoenflies": "C2^2", "hall": "P 2yb (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "B 1 21 1", "crystal_class": "monoclinic", "ncsym": ["x, y, z", "-x, y+1/2, -z"]}, {"symops": ["x, y, z", "x+1/2, y+1/2, z", "-x, -y, -z", "-x+1/2, -y+1/2, -z"], "universal_h_m": "C -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)", "hermann_mauguin": "C -1", "crystal_class": "triclinic", "ncsym": ["x, y, z", "-x, -y, -z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B 1 21/m 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "B 1 21/m 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y-1/2,z+1/2"]}, {"symops": ["x,y,z", "x,y+1/2,z+1/2"], "universal_h_m": "P 1 (-a,-b+c,b+c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)", "hermann_mauguin": "P 1 (-a,-b+c,b+c)", "crystal_class": "triclinic", "ncsym": ["x,y,z"]}, {"symops": ["x,y,z", "x+1/2,y,z+1/2"], "universal_h_m": "P 1 (-a+c,-b,a+c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)", "hermann_mauguin": "P 1 (-a+c,-b,a+c)", "crystal_class": "triclinic", "ncsym": ["x,y,z"]}, {"symops": ["x,y,z", "x+1/2,y+1/2,z+1/2"], "universal_h_m": "P 1 (b+c,a+c,a+b)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)", "hermann_mauguin": "P 1 (b+c,a+c,a+b)", "crystal_class": "triclinic", "ncsym": ["x,y,z"]}, {"symops": ["x,y,z", "x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,y+1/2,z"], "universal_h_m": "P 1 (-a+b+c,a-b+c,a+b-c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)", "hermann_mauguin": "P 1 (-a+b+c,a-b+c,a+b-c)", "crystal_class": "triclinic", "ncsym": ["x,y,z"]}, {"symops": ["x,y,z", "-x,-y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,-z"], "universal_h_m": "P -1 (-a+b+c,a-b+c,a+b-c)", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)", "hermann_mauguin": "P -1 (-a+b+c,a-b+c,a+b-c)", "crystal_class": "triclinic", "ncsym": ["x,y,z", "-x,-y,-z"]}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "P 1 2 1 (2*a+c,b,c)", "number": 3, "schoenflies": "C2^1", "hall": " P 2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "C 1 2 1 (a,b,a+2*c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 2 1 (a,b,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z"], "universal_h_m": "P 1 2 1 (c,2*a+c,b)", "number": 3, "schoenflies": "C2^1", "hall": " P 2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "C 1 2 1 (a+2*c,a,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 2 1 (a+2*c,a,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (c-1/4,b-1/4,-a)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (z,y+1/4,-x-1/4)", "hermann_mauguin": "C 1 2 1 (c-1/4,b-1/4,-a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (a-1/4,b-1/4,c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x+1/4,y+1/4,z)", "hermann_mauguin": "C 1 2 1 (a-1/4,b-1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (a+c-1/4,b-1/4,c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x+1/4,y+1/4,-x+z-1/4)", "hermann_mauguin": "C 1 2 1 (a+c-1/4,b-1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C 1 2 1 (a-1/4,b-1/4,a+2*c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x-1/2*z+1/4,y+1/4,1/2*z)", "hermann_mauguin": "C 1 2 1 (a-1/4,b-1/4,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (c-1/4,a-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (z,x+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 (c-1/4,a-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (-a-1/4,c-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (-x-1/4,z,y+1/4)", "hermann_mauguin": "C 1 2 1 (-a-1/4,c-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 1 21 1 (c,2*a+c,b)", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (c-1/4,a+c-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (-x+z-1/4,x+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 (c-1/4,a+c-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 1 2 1 (a+2*c-1/4,a-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (1/2*z,x-1/2*z+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 (a+2*c-1/4,a-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 m 1 (2*a+c,b,c)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 m 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "C 1 m 1 (a,b,a+2*c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 m 1 (a,b,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 m 1 (c,2*a+c,b)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 m 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "C 1 m 1 (a+2*c,a,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 m 1 (a+2*c,a,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,y,z", "x,y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "P 1 m 1 (b,c,2*a+c)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 m 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y,z", "x,y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 1 m 1 (b,a+2*c,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y,1/2*z,x-1/2*z)", "hermann_mauguin": "C 1 m 1 (b,a+2*c,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 m 1 (c-1/4,b-1/4,-a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (z,y+1/4,-x-1/4)", "hermann_mauguin": "C 1 m 1 (c-1/4,b-1/4,-a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 1 c 1 (2*a+c,b,c)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 c 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 m 1 (a-1/4,b-1/4,a+2*c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x-1/2*z+1/4,y+1/4,1/2*z)", "hermann_mauguin": "C 1 m 1 (a-1/4,b-1/4,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C 1 m 1 (a+c-1/4,b-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x+1/4,y+1/4,-x+z-1/4)", "hermann_mauguin": "C 1 m 1 (a+c-1/4,b-1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C 1 m 1 (a-1/4,b-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x+1/4,y+1/4,z)", "hermann_mauguin": "C 1 m 1 (a-1/4,b-1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C 1 m 1 (-a-1/4,c-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (-x-1/4,z,y+1/4)", "hermann_mauguin": "C 1 m 1 (-a-1/4,c-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z", "x,y+1/2,-z"], "universal_h_m": "P 1 c 1 (c,2*a+c,b)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 c 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C 1 m 1 (a+2*c-1/4,a-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (1/2*z,x-1/2*z+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 (a+2*c-1/4,a-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C 1 m 1 (c-1/4,a+c-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (-x+z-1/4,x+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 (c-1/4,a+c-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C 1 m 1 (c-1/4,a-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (z,x+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 (c-1/4,a-1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x,y,z+1/2"], "universal_h_m": "P 1 c 1 (b,c,2*a+c)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 c 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,z"], "universal_h_m": "C 1 m 1 (b-1/4,-a-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,-x-1/4,z)", "hermann_mauguin": "C 1 m 1 (b-1/4,-a-1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,z"], "universal_h_m": "C 1 m 1 (b-1/4,a+2*c-1/4,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,1/2*z,x-1/2*z+1/4)", "hermann_mauguin": "C 1 m 1 (b-1/4,a+2*c-1/4,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C 1 m 1 (b-1/4,c-1/4,a+c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,-x+z-1/4,x+1/4)", "hermann_mauguin": "C 1 m 1 (b-1/4,c-1/4,a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,z+1/2"], "universal_h_m": "C 1 m 1 (b-1/4,c-1/4,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,z,x+1/4)", "hermann_mauguin": "C 1 m 1 (b-1/4,c-1/4,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,z+1/2"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 2/m 1 (2*a+c,b,c)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2/m 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "C 1 2/m 1 (a,b,a+2*c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 2/m 1 (a,b,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 2/m 1 (c,2*a+c,b)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2/m 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "C 1 2/m 1 (a+2*c,a,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 2/m 1 (a+2*c,a,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "P 1 2/m 1 (b,c,2*a+c)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 2/m 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b,a+2*c,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y,1/2*z,x-1/2*z)", "hermann_mauguin": "C 1 2/m 1 (b,a+2*c,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (c-1/4,b+1/4,-a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (z,y-1/4,-x-1/4)", "hermann_mauguin": "C 1 2/m 1 (c-1/4,b+1/4,-a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z"], "universal_h_m": "C 1 2/m 1 (a-1/4,b+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x+1/4,y-1/4,z)", "hermann_mauguin": "C 1 2/m 1 (a-1/4,b+1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (a+c-1/4,b+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x+1/4,y-1/4,-x+z-1/4)", "hermann_mauguin": "C 1 2/m 1 (a+c-1/4,b+1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (a-1/4,b+1/4,a+2*c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)", "hermann_mauguin": "C 1 2/m 1 (a-1/4,b+1/4,a+2*c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x,y+1/2,-z"], "universal_h_m": "C 1 2/m 1 (c-1/4,a+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (z,x+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 (c-1/4,a+1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z"], "universal_h_m": "C 1 2/m 1 (-a-1/4,c+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (-x-1/4,z,y-1/4)", "hermann_mauguin": "C 1 2/m 1 (-a-1/4,c+1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "P 1 21/m 1 (c,2*a+c,b)", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21/m 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "C 1 2/m 1 (c-1/4,a+c+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (-x+z-1/4,x+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 (c-1/4,a+c+1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x,y+1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z"], "universal_h_m": "C 1 2/m 1 (a+2*c-1/4,a+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 (a+2*c-1/4,a+1/4,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "P 1 21/m 1 (b,c,2*a+c)", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 21/m 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"]}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y,z+1/2"], "universal_h_m": "C 1 2/m 1 (b-1/4,c+1/4,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,z,x+1/4)", "hermann_mauguin": "C 1 2/m 1 (b-1/4,c+1/4,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "x+1/2,-y,-z", "-x,-y,-z", "-x,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b-1/4,-a+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,-x-1/4,z)", "hermann_mauguin": "C 1 2/m 1 (b-1/4,-a+1/4,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C 1 2/m 1 (b-1/4,c+1/4,a+c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,-x+z-1/4,x+1/4)", "hermann_mauguin": "C 1 2/m 1 (b-1/4,c+1/4,a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"]}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b-1/4,a+2*c+1/4,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)", "hermann_mauguin": "C 1 2/m 1 (b-1/4,a+2*c+1/4,a)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 1 2/c 1 (2*a+c,b,c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2/c 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x+1/2,y,-z", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z"], "universal_h_m": "P 1 2/c 1 (c,2*a+c,b)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2/c 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x+1/2,y,-z"]}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "x,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y,z+1/2"], "universal_h_m": "P 1 2/c 1 (b,c,2*a+c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 2/c 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y+1/2,z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 1 21/c 1 (2*a+c,b,c)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 21/c 1 (2*a+c,b,c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z+1/2"], "universal_h_m": "P 1 21/c 1 (c,2*a+c,b)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21/c 1 (c,2*a+c,b)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "P 1 21/c 1 (b,c,2*a+c)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 21/c 1 (b,c,2*a+c)", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "A m m 2 (a,b+1/4,c-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (x,y-1/4,z+1/4)", "hermann_mauguin": "A m m 2 (a,b+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,z", "-x,y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x,-y,z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "A e m 2 (b,-a+1/4,c-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (y-1/4,-x,z+1/4)", "hermann_mauguin": "A e m 2 (b,-a+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,y,z", "x+1/2,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I m a 2 (a-1/4,b-1/4,c+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I m a 2 (a-1/4,b-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m 2 (a,b-1/4,c-1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x,y+1/4,z+1/4)", "hermann_mauguin": "F m m 2 (a,b-1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y+1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A e m 2 (a,b+1/4,c-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (x,y-1/4,z+1/4)", "hermann_mauguin": "A e m 2 (a,b+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,z", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,z+1/2", "-x,y,z+1/2"], "universal_h_m": "A m m 2 (b,-a+1/4,c-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (y-1/4,-x,z+1/4)", "hermann_mauguin": "A m m 2 (b,-a+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-x,y,z+1/2"], "universal_h_m": "I m a 2 (b-1/4,-a-1/4,c+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (y+1/4,-x-1/4,z-1/4)", "hermann_mauguin": "I m a 2 (b-1/4,-a-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "-x,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m 2 (a+1/4,b,c+1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x-1/4,y,z-1/4)", "hermann_mauguin": "F m m 2 (a+1/4,b,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,y,z+1/2", "x,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,y+1/2,z", "x,y+1/2,-z+1/2"], "universal_h_m": "A e m 2 (-a,c+1/4,b-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (-x,z+1/4,y-1/4)", "hermann_mauguin": "A e m 2 (-a,c+1/4,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z"], "universal_h_m": "A m m 2 (b,c+1/4,a-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (y-1/4,z+1/4,x)", "hermann_mauguin": "A m m 2 (b,c+1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z"], "universal_h_m": "I m a 2 (b-1/4,c-1/4,a+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (y+1/4,z-1/4,x+1/4)", "hermann_mauguin": "I m a 2 (b-1/4,c-1/4,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2"], "universal_h_m": "F m m 2 (b,c-1/4,a-1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y+1/4,z+1/4,x)", "hermann_mauguin": "F m m 2 (b,c-1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,y,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "A m m 2 (-a,c+1/4,b-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (-x,z+1/4,y-1/4)", "hermann_mauguin": "A m m 2 (-a,c+1/4,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,-z", "-x,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "A e m 2 (b,c+1/4,a-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (y-1/4,z+1/4,x)", "hermann_mauguin": "A e m 2 (b,c+1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,y,z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "I m a 2 (-a-1/4,c-1/4,b+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (-x-1/4,z-1/4,y+1/4)", "hermann_mauguin": "I m a 2 (-a-1/4,c-1/4,b+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2"], "universal_h_m": "F m m 2 (b+1/4,c,a+1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y,z-1/4,x-1/4)", "hermann_mauguin": "F m m 2 (b+1/4,c,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m 2 (a+1/4,b+1/4,c+1/2)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x-1/4,y-1/4,z+1/2)", "hermann_mauguin": "F m m 2 (a+1/4,b+1/4,c+1/2)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "F m m 2 (b+1/4,c+1/4,a+1/2)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y-1/4,z+1/2,x-1/4)", "hermann_mauguin": "F m m 2 (b+1/4,c+1/4,a+1/2)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C m m 2 (a-1/4,b-1/4,c)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m m 2 (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "C m m 2 (b-1/4,c-1/4,a)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m m 2 (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A e a 2 (a,b+1/4,c-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (x,y-1/4,z+1/4)", "hermann_mauguin": "A e a 2 (a,b+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "x+1/2,-y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b-1/4,-a-1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c 21 (b-1/4,-a-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b a 2 (a-1/4,b-1/4,c+1/4)", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I b a 2 (a-1/4,b-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "A e a 2 (b,-a+1/4,c-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (y-1/4,-x,z+1/4)", "hermann_mauguin": "A e a 2 (b,-a+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c 21 (a-1/4,b-1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c 21 (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "-x,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c 21 (-a-1/4,c-1/4,b)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c 21 (-a-1/4,c-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "A e a 2 (b,c+1/4,a-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (y-1/4,z+1/4,x)", "hermann_mauguin": "A e a 2 (b,c+1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "I b a 2 (b-1/4,c-1/4,a+1/4)", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c (y+1/4,z-1/4,x+1/4)", "hermann_mauguin": "I b a 2 (b-1/4,c-1/4,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "A e a 2 (-a,c+1/4,b-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (-x,z+1/4,y-1/4)", "hermann_mauguin": "A e a 2 (-a,c+1/4,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "x+1/2,y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b-1/4,c-1/4,a)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c 21 (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C c c 2 (a-1/4,b-1/4,c)", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c (x+1/4,y+1/4,z)", "hermann_mauguin": "C c c 2 (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C c c 2 (b-1/4,c-1/4,a)", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c (y+1/4,z,x+1/4)", "hermann_mauguin": "C c c 2 (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "A m a 2 (a+1/4,b+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (x-1/4,y-1/4,z+1/4)", "hermann_mauguin": "A m a 2 (a+1/4,b+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c 21 (a,b+1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (x,y-1/4,z)", "hermann_mauguin": "C m c 21 (a,b+1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m 2 (a,b-1/4,c)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (x,y+1/4,z)", "hermann_mauguin": "I m m 2 (a,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b+1/4,-a+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,-x+1/4,z+1/4)", "hermann_mauguin": "A m a 2 (b+1/4,-a+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b,-a+1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y-1/4,-x,z)", "hermann_mauguin": "C m c 21 (b,-a+1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m 2 (a-1/4,b,c+1/4)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (x+1/4,y,z-1/4)", "hermann_mauguin": "I m m 2 (a-1/4,b,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "x,y,-z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b,c+1/4,a)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y-1/4,z,x)", "hermann_mauguin": "C m c 21 (b,c+1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b+1/4,c+1/4,a-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,z+1/4,x-1/4)", "hermann_mauguin": "A m a 2 (b+1/4,c+1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "I m m 2 (b,c-1/4,a)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (y+1/4,z,x)", "hermann_mauguin": "I m m 2 (b,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "A m a 2 (-a+1/4,c+1/4,b-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (-x+1/4,z+1/4,y-1/4)", "hermann_mauguin": "A m a 2 (-a+1/4,c+1/4,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c 21 (-a,c+1/4,b)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (-x,z,y-1/4)", "hermann_mauguin": "C m c 21 (-a,c+1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I m m 2 (b-1/4,c,a+1/4)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (y,z-1/4,x+1/4)", "hermann_mauguin": "I m m 2 (b-1/4,c,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x+1/2,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "A m a 2 (a,b+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (x,y-1/4,z+1/4)", "hermann_mauguin": "A m a 2 (a,b+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b,-a+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,-x,z+1/4)", "hermann_mauguin": "A m a 2 (b,-a+1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b,c+1/4,a-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,z+1/4,x)", "hermann_mauguin": "A m a 2 (b,c+1/4,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "A m a 2 (-a,c+1/4,b-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (-x,z+1/4,y-1/4)", "hermann_mauguin": "A m a 2 (-a,c+1/4,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,y,-z", "-x,-y,z", "-x+1/2,-y,-z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C c c m (c,a,b-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (z+1/4,x,y)", "hermann_mauguin": "C c c m (c,a,b-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,z", "x,-y,-z", "-x,-y+1/2,-z", "x,-y+1/2,z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "C c c m (b,c,a-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (y,z+1/4,x)", "hermann_mauguin": "C c c m (b,c,a-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C c c m (a,b,c-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (x,y,z+1/4)", "hermann_mauguin": "C c c m (a,b,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a-1/4,b-1/4,c-1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m m m (a-1/4,b-1/4,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x,y,z", "x+1/2,-y+1/2,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C c c m (c-1/4,a-1/4,b)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (z,x+1/4,y+1/4)", "hermann_mauguin": "C c c m (c-1/4,a-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C c c m (b-1/4,c-1/4,a)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (y+1/4,z,x+1/4)", "hermann_mauguin": "C c c m (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C c c m (a-1/4,b-1/4,c)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (x+1/4,y+1/4,z)", "hermann_mauguin": "C c c m (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m m (a+1/4,b-1/4,c+1/4)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I m m m (a+1/4,b-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a+1/4,b+1/4,c)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x-1/4,y-1/4,z)", "hermann_mauguin": "F m m m (a+1/4,b+1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a+1/2,b+1/4,c+1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/2,y-1/4,z-1/4)", "hermann_mauguin": "F m m m (a+1/2,b+1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m m (a-1/4,b+1/2,c+1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/4,y+1/2,z-1/4)", "hermann_mauguin": "F m m m (a-1/4,b+1/2,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "I b a m (a,b,c+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (x,y,z-1/4)", "hermann_mauguin": "I b a m (a,b,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C m m m (a-1/4,b-1/4,c)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m m m (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b a m (a+1/4,b-1/4,c+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I b a m (a+1/4,b-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x,-y,-z", "-x,y,-z", "-x,-y,z", "-x+1/2,-y,-z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "I b a m (c,a,b+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (z-1/4,x,y)", "hermann_mauguin": "I b a m (c,a,b+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x,y,z", "x,-y+1/2,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C m m m (c-1/4,a-1/4,b)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m m m (c-1/4,a-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z", "x+1/2,-y+1/2,z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "I b a m (c+1/4,a-1/4,b+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (z-1/4,x-1/4,y+1/4)", "hermann_mauguin": "I b a m (c+1/4,a-1/4,b+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,z", "x,-y,-z", "-x,-y+1/2,-z", "x,-y+1/2,z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "I b a m (b,c,a+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (y,z-1/4,x)", "hermann_mauguin": "I b a m (b,c,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,-z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "C m m m (b-1/4,c-1/4,a)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m m m (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "I b a m (b+1/4,c-1/4,a+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (y+1/4,z-1/4,x-1/4)", "hermann_mauguin": "I b a m (b+1/4,c-1/4,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z", "x,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b-1/4,c-1/4,a)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c m (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,z", "-x+1/2,y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z", "x,y,-z+1/2", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,-y,z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z+1/2", "x,y+1/2,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (c-1/4,b-1/4,-a)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z,y+1/4,-x-1/4)", "hermann_mauguin": "C m c m (c-1/4,b-1/4,-a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (a-1/4,b-1/4,c)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c m (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "x,-y,-z+1/2", "-x+1/2,-y+1/2,z", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z", "-x+1/2,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "x+1/2,-y,-z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x+1/2,-y+1/2,z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (-a-1/4,c-1/4,b)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c m (-a-1/4,c-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x+1/2,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (c-1/4,a-1/4,b)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m c m (c-1/4,a-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,-z", "x,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z+1/2", "x,-y+1/2,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "-x,y+1/2,-z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b-1/4,-a-1/4,c)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c m (b-1/4,-a-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x+1/2,-y,z", "-x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "-x+1/2,y,z+1/2", "x,-y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C m c e (c-1/4,a-1/4,b)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m c e (c-1/4,a-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "x,-y,-z+1/2", "-x,-y+1/2,z", "-x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z", "-x+1/2,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,-y,-z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2", "-x,y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C m c e (-a-1/4,c-1/4,b)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c e (-a-1/4,c-1/4,b)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y,z+1/2", "x,-y+1/2,z+1/2"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z+1/2", "x,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,-y+1/2,z", "x+1/2,y,-z", "-x,y+1/2,z"], "universal_h_m": "C m c e (b-1/4,c-1/4,a)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c e (b-1/4,c-1/4,a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x+1/2,y,-z", "x,-y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z+1/2", "x,-y+1/2,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2", "x+1/2,-y,z", "-x,y,z+1/2"], "universal_h_m": "C m c e (b-1/4,-a-1/4,c)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c e (b-1/4,-a-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z+1/2", "-x+1/2,y,z", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y+1/2,-z+1/2", "-x,y+1/2,z", "x,-y,z+1/2"], "universal_h_m": "C m c e (a-1/4,b-1/4,c)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c e (a-1/4,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z+1/2", "-x,y+1/2,z", "x,-y,z+1/2"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y+1/2,z", "-x+1/2,y,-z", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "-x+1/2,y+1/2,z", "x,y+1/2,-z", "x+1/2,-y,z"], "universal_h_m": "C m c e (c-1/4,b-1/4,-a)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (z,y+1/4,-x-1/4)", "hermann_mauguin": "C m c e (c-1/4,b-1/4,-a)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,z", "-x+1/2,-y,-z+1/2", "-x,y,z", "x,-y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (c+1/2,a-1/4,b+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z-1/4,x+1/2,y+1/4)", "hermann_mauguin": "C m c m (c+1/2,a-1/4,b+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "-x,-y,z", "-x,-y+1/2,-z+1/2", "x,-y,z", "-x,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "-x+1/2,-y,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (-a+1/2,c-1/4,b+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (-x+1/2,z-1/4,y+1/4)", "hermann_mauguin": "C m c m (-a+1/2,c-1/4,b+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m (a,b,c-1/4)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x,y,z+1/4)", "hermann_mauguin": "I m m m (a,b,c-1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,-y+1/2,-z", "x,-y,z", "x,y,-z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b+1/2,c-1/4,a+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,z-1/4,x+1/2)", "hermann_mauguin": "C m c m (b+1/2,c-1/4,a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x+1/2,y,-z+1/2", "x,-y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b+1/2,-a-1/4,c+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,-x+1/2,z-1/4)", "hermann_mauguin": "C m c m (b+1/2,-a-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x+1/2,-y,-z", "x,y,-z", "-x+1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m (a-1/4,b,c)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x+1/4,y,z)", "hermann_mauguin": "I m m m (a-1/4,b,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"]}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "-x,y,z", "x,y,-z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,z+1/2", "-x,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (c+1/2,b-1/4,-a+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z-1/4,y+1/4,-x+1/2)", "hermann_mauguin": "C m c m (c+1/2,b-1/4,-a+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (a+1/2,b-1/4,c+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (x+1/2,y+1/4,z-1/4)", "hermann_mauguin": "C m c m (a+1/2,b-1/4,c+1/4)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "x,y,-z", "-x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m m (a,b-1/4,c)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x,y+1/4,z)", "hermann_mauguin": "I m m m (a,b-1/4,c)", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2"], "universal_h_m": "I 4/m (a+b,-a+b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z"], "universal_h_m": "P 4/m (a+b,-a+b,c)", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2"], "universal_h_m": "I 4/m (a+b+1/2,-a+b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m (a+b+1/2,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "P 42/m (a+b,-a+b,c)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2"], "universal_h_m": "I 4/m (a+1/2,b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/2,y,z)", "hermann_mauguin": "I 4/m (a+1/2,b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "universal_h_m": "I 4/m (a+1/2,b,c-1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/2,y,z+1/4)", "hermann_mauguin": "I 4/m (a+1/2,b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "universal_h_m": "P 4/m (a+b,-a+b+1/2,c)", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "universal_h_m": "I 4/m (a-1/4,b-1/4,c+1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m (a-1/4,b-1/4,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z"], "universal_h_m": "I 4/m (a+b+1/2,-a+b,c-1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)", "hermann_mauguin": "I 4/m (a+b+1/2,-a+b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z"], "universal_h_m": "P 42/m (a+b,-a+b,c-1/4)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)", "hermann_mauguin": "P 42/m (a+b,-a+b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2"], "universal_h_m": "P 42/m (a+b,-a+b+1/2,c)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x,-z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "y+1/2,x,z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y,z+1/2", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I 4/m m m (a+b,-a+b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m m m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 4/m m m (a+b,-a+b,c)", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m m m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z+1/2", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y,-z", "y+1/2,x,-z", "-x+1/2,y,-z", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "y+1/2,x,z", "-x+1/2,y,z", "-y+1/2,-x,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y+1/2,-z", "y,x+1/2,-z", "-x,y+1/2,-z", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "y,x+1/2,z", "-x,y+1/2,z", "-y,-x+1/2,z", "x,-y+1/2,z"], "universal_h_m": "I 4/m c m (a+b,-a+b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m c m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z+1/2", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b,c)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m c c (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m (a,b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x,y,z-1/4)", "hermann_mauguin": "I 4/m c m (a,b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "y,x,z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2", "y+1/2,x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I 4/m m m (a+b+1/2,-a+b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m m m (a+b+1/2,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "y,x,z", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-y,-x,-z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z"], "universal_h_m": "P 4/m m m (a+b,-a+b+1/2,c)", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m m m (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m (a-1/4,b-1/4,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m (a-1/4,b-1/4,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z", "y+1/2,-x,-z", "x+1/2,y,-z", "-y+1/2,x,-z", "y+1/2,x,z", "-x+1/2,y,z", "-y+1/2,-x,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z", "y,-x+1/2,-z", "x,y+1/2,-z", "-y,x+1/2,-z", "y,x+1/2,z", "-x,y+1/2,z", "-y,-x+1/2,z", "x,-y+1/2,z"], "universal_h_m": "I 4/m c m (a+b,-a+b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "I 4/m c m (a+b,-a+b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b,c+1/4)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "P 4/m c c (a+b,-a+b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "y,x,z+1/2", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y+1/2,-z", "y,x+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y,x+1/2,z", "-x,y,z", "-y+1/2,-x,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2", "y+1/2,x,z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z"], "universal_h_m": "I 4/m c m (a+b+1/2,-a+b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m c m (a+b+1/2,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "y,x,z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b+1/2,c)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m c c (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4/m m m (a-1/4,b-1/4,c+1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m m m (a-1/4,b-1/4,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/2,b,c-1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/2,y,z+1/4)", "hermann_mauguin": "I 4/m m m (a+1/2,b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z", "x+1/2,-y+1/2,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/2,b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/2,y,z-1/4)", "hermann_mauguin": "I 4/m c m (a+1/2,b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 42/m c m (a+b,-a+b,c)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m c m (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/2,b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/2,y,z)", "hermann_mauguin": "I 4/m m m (a+1/2,b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "y,x,z", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b,c)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m m c (a+b,-a+b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2", "-x+1/2,y+1/2,z", "-y,-x,z", "x+1/2,-y+1/2,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/2,b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/2,y,z)", "hermann_mauguin": "I 4/m c m (a+1/2,b,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "y,x,z+1/2", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "y,x+1/2,z", "-x,y,z", "-y+1/2,-x,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z", "y+1/2,x,z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z"], "universal_h_m": "I 4/m c m (a+b+1/2,-a+b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m (a+b+1/2,-a+b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "y,x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 42/m c m (a+b,-a+b,c+1/4)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "P 42/m c m (a+b,-a+b,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "y,x,z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-y,-x,-z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 42/m c m (a+b,-a+b+1/2,c)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m c m (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x,z+1/2", "-x,-y,z+1/2", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/4,b-1/4,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m (a+1/4,b-1/4,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "y,x,z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y+1/2,-z", "y,x+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "y,x+1/2,z+1/2", "-x,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z", "y+1/2,x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I 4/m m m (a+b+1/2,-a+b,c-1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)", "hermann_mauguin": "I 4/m m m (a+b+1/2,-a+b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "y,x,z", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b,c-1/4)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)", "hermann_mauguin": "P 42/m m c (a+b,-a+b,c-1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"]}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "y,x,z", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-y,-x,-z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b+1/2,c)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m m c (a+b,-a+b+1/2,c)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x,z+1/2", "-x,-y,z+1/2", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/4,b-1/4,c+1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m m m (a+1/4,b-1/4,c+1/4)", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "x,y,z+1/2", "x-y,x,z+1/2", "-y,x-y,z+1/2", "-x,-y,z+1/2", "-x+y,-x,z+1/2", "y,-x+y,z+1/2", "-x,-y,-z+1/2", "-x+y,-x,-z+1/2", "y,-x+y,-z+1/2", "x,y,-z+1/2", "x-y,x,-z+1/2", "-y,x-y,-z+1/2", "x+1/2,y,z+1/2", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z+1/2", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z+1/2", "y+1/2,-x+y,z+1/2", "-x+1/2,-y,-z+1/2", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z+1/2", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z+1/2", "-y+1/2,x-y,-z+1/2", "x,y+1/2,z+1/2", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z+1/2", "y,-x+y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z+1/2", "-y,x-y+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z+1/2", "y+1/2,-x+y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z+1/2", "-y+1/2,x-y+1/2,-z+1/2"], "universal_h_m": "P 6/m (2*a,2*b,2*c)", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6 (1/2*x,1/2*y,1/2*z)", "hermann_mauguin": "P 6/m (2*a,2*b,2*c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z"], "universal_h_m": "P 6/m (2*a,2*b,c)", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2"], "universal_h_m": "P 63/m (2*a,2*b,c)", "number": 176, "schoenflies": "C6h^2", "hall": "-P 6c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z", "x-y+1/2,-y,-z", "x+1/2,x-y,-z", "y+1/2,x,-z", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z", "-x+y+1/2,y,z", "-x+1/2,-x+y,z", "-y+1/2,-x,z", "x-y+1/2,-y,z", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z", "x-y,-y+1/2,-z", "x,x-y+1/2,-z", "y,x+1/2,-z", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z", "-x+y,y+1/2,z", "-x,-x+y+1/2,z", "-y,-x+1/2,z", "x-y,-y+1/2,z", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z", "x,y,z+1/2", "x-y,x,z+1/2", "-y,x-y,z+1/2", "-x,-y,z+1/2", "-x+y,-x,z+1/2", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z+1/2", "-x+y,-x,-z+1/2", "y,-x+y,-z+1/2", "x,y,-z+1/2", "x-y,x,-z+1/2", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2", "x+1/2,y,z+1/2", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z+1/2", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z+1/2", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z+1/2", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z+1/2", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z+1/2", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z+1/2", "x,y+1/2,z+1/2", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z+1/2", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z+1/2", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z+1/2", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z+1/2", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 6/m m m (2*a,2*b,2*c)", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2 (1/2*x,1/2*y,1/2*z)", "hermann_mauguin": "P 6/m m m (2*a,2*b,2*c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z", "x-y+1/2,-y,-z", "x+1/2,x-y,-z", "y+1/2,x,-z", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z", "-x+y+1/2,y,z", "-x+1/2,-x+y,z", "-y+1/2,-x,z", "x-y+1/2,-y,z", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z", "x-y,-y+1/2,-z", "x,x-y+1/2,-z", "y,x+1/2,-z", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z", "-x+y,y+1/2,z", "-x,-x+y+1/2,z", "-y,-x+1/2,z", "x-y,-y+1/2,z", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z"], "universal_h_m": "P 6/m m m (2*a,2*b,c)", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m m m (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"]}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z+1/2", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z+1/2", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z+1/2", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 6/m c c (2*a,2*b,c)", "number": 192, "schoenflies": "D6h^2", "hall": "-P 6 2c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m c c (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z", "x+1/2,x-y,z+1/2", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 63/m c m (2*a,2*b,c)", "number": 193, "schoenflies": "D6h^3", "hall": "-P 6c 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m c m (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"]}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z+1/2", "-x+y+1/2,y,z", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x+y,y+1/2,z", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z"], "universal_h_m": "P 63/m m c (2*a,2*b,c)", "number": 194, "schoenflies": "D6h^4", "hall": "-P 6c 2c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m m c (2*a,2*b,c)", "crystal_class": "hexagonal", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "z,x,-y+1/2", "-z+1/2,x,y", "z,-x+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "y,-z+1/2,x", "y,z,-x+1/2", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "z,x+1/2,y+1/2", "-z+1/2,-x,y+1/2", "z,-x,-y", "-z+1/2,x+1/2,-y", "y,z+1/2,x+1/2", "y,-z,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z,x+1/2", "-x+1/2,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "-z+1/2,-x,-y", "z,x+1/2,-y", "-z+1/2,x+1/2,y+1/2", "z,-x,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z+1/2,x+1/2", "y,-z,x+1/2", "y,z+1/2,-x", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z", "z+1/2,x,y+1/2", "-z,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y", "-z,x,-y", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x", "-y,z,-x", "-y,-z+1/2,x+1/2", "-x,-y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z,-x+1/2,-y", "z+1/2,x,-y", "-z,x,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y,-z+1/2,-x", "-y,z,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z,-x", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z+1/2,x+1/2,y", "-z,-x,y", "z+1/2,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z,x", "-x,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z", "-z,-x,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z,x+1/2,y", "z+1/2,-x,y", "-y,-z,-x+1/2", "-y,z+1/2,x", "y+1/2,-z,x", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "F m -3 (a-1/4,b-1/4,c-1/4)", "number": 202, "schoenflies": "Th^3", "hall": "-F 2 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m -3 (a-1/4,b-1/4,c-1/4)", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"]}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "z,x,-y+1/2", "-z+1/2,x,y", "z,-x+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "y,-z+1/2,x", "y,z,-x+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "z+1/2,x+1/2,y+1/2", "-z,-x,y+1/2", "z+1/2,-x,-y", "-z,x+1/2,-y", "y+1/2,z+1/2,x+1/2", "y+1/2,-z,-x", "-y,z+1/2,-x", "-y,-z,x+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-z,-x,-y", "z+1/2,x+1/2,-y", "-z,x+1/2,y+1/2", "z+1/2,-x,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z+1/2,-x"], "universal_h_m": "I m -3 (a-1/4,b-1/4,c-1/4)", "number": 204, "schoenflies": "Th^5", "hall": "-I 2 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "I m -3 (a-1/4,b-1/4,c-1/4)", "crystal_class": "cubic", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-z,-x,-y", "z+1/2,x+1/2,-y", "-z,x+1/2,y+1/2", "z+1/2,-x,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z+1/2,-x"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y+1/2,-z+1/2", "y+1/2,x,-z+1/2", "-x,y+1/2,-z+1/2", "-y+1/2,-x,-z+1/2", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x+1/2,-y+1/2", "x+1/2,z,-y+1/2", "-z,x+1/2,-y+1/2", "-x+1/2,-z,-y+1/2", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y,z", "-y,-x+1/2,z", "x+1/2,-y,z", "y,x+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x,y", "-x,-z+1/2,y", "z+1/2,-x,y", "x,z+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y,x", "y,z,-x+1/2", "-z+1/2,y,-x", "z+1/2,-y,-x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y", "-z,x,-y", "-x+1/2,-z+1/2,-y", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y,-x", "-y+1/2,-z,x+1/2", "z,-y,x", "-z,y,x", "-x+1/2,-y,-z", "y+1/2,-x,-z", "x+1/2,y,-z", "-y+1/2,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2", "-z+1/2,-x,-y", "x+1/2,-z,-y", "z+1/2,x,-y", "-x+1/2,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x+1/2,y+1/2", "x,z,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z,x", "-z+1/2,-y,x", "y+1/2,-z,x", "z+1/2,y+1/2,x+1/2", "y,z+1/2,-x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x+1/2,-y", "x,z,-y", "-z+1/2,x+1/2,-y", "-x,-z,-y", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x", "-y,-z+1/2,x+1/2", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x", "-x,-y+1/2,-z", "y,-x+1/2,-z", "x,y+1/2,-z", "-y,x+1/2,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x+1/2,-y", "x,-z+1/2,-y", "z,x+1/2,-y", "-x,z+1/2,-y", "-z,x,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z+1/2,-x", "-y,z+1/2,x", "-z,-y+1/2,x", "y,-z+1/2,x", "z,y,x+1/2", "y+1/2,z,-x", "-z,y,-x+1/2", "z,-y,-x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y,-z+1/2", "y,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-y,-x+1/2,-z+1/2", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x,-y+1/2", "x,z+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "-x,-z+1/2,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y,-x+1/2", "-y,-z,x", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "-x,y+1/2,z", "-y+1/2,-x,z", "x,-y+1/2,z", "y+1/2,x,z", "-z,-x,-y+1/2", "x,-z,-y+1/2", "z,x,-y+1/2", "-x,z,-y+1/2", "-z,x+1/2,y", "-x+1/2,-z,y", "z,-x+1/2,y", "x+1/2,z,y", "-y,-z,-x+1/2", "-y,z,x+1/2", "-z,-y,x+1/2", "y,-z,x+1/2", "z,y+1/2,x", "y+1/2,z+1/2,-x+1/2", "-z,y+1/2,-x", "z,-y+1/2,-x"], "universal_h_m": "F m -3 c (a+1/4,b+1/4,c+1/4)", "number": 226, "schoenflies": "Oh^6", "hall": "-F 4a 2 3 (x-1/4,y-1/4,z-1/4)", "hermann_mauguin": "F m -3 c (a+1/4,b+1/4,c+1/4)", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y", "-x+1/2,-z+1/2,y", "z,-x+1/2,y", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "-z+1/2,-y+1/2,x", "y,-z+1/2,x", "z,y,x", "y,z,-x+1/2", "-z+1/2,y,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "z+1/2,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y", "x+1/2,z+1/2,-y", "-z,x+1/2,-y", "-x,-z,-y", "y+1/2,z+1/2,x+1/2", "y+1/2,-z,-x", "z+1/2,y+1/2,-x", "-y,z+1/2,-x", "-z,-y,-x", "-y,-z,x+1/2", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x,-y", "x+1/2,-z,-y", "z+1/2,x+1/2,-y", "-x,z+1/2,-y", "-z,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "-z,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x", "-z,y+1/2,-x", "z+1/2,-y,-x"], "universal_h_m": "I m -3 m (a-1/4,b-1/4,c-1/4)", "number": 229, "schoenflies": "Oh^9", "hall": "-I 4 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "I m -3 m (a-1/4,b-1/4,c-1/4)", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x,-y", "x+1/2,-z,-y", "z+1/2,x+1/2,-y", "-x,z+1/2,-y", "-z,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "-z,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x", "-z,y+1/2,-x", "z+1/2,-y,-x"]}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y", "-x+1/2,-z+1/2,y", "z,-x+1/2,y", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "-z+1/2,-y+1/2,x", "y,-z+1/2,x", "z,y,x", "y,z,-x+1/2", "-z+1/2,y,-x+1/2", "z,-y+1/2,-x+1/2", "x,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y,z+1/2", "y,-x,z+1/2", "x,-y,-z", "y,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x,-z", "z,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x,y+1/2", "x,-z,y+1/2", "z,-x,-y", "x,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z,-y", "y,z+1/2,x+1/2", "y,-z,-x", "z,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y,-x", "-y+1/2,-z,x+1/2", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y,-z", "y,-x,-z", "x,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x,z+1/2", "x,-y,z+1/2", "y,x+1/2,z+1/2", "-z+1/2,-x,-y", "x,-z,-y", "z,x+1/2,-y", "-x+1/2,z+1/2,-y", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z,y+1/2", "z,-x,y+1/2", "x,z+1/2,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y,x+1/2", "y,-z,x+1/2", "z,y+1/2,x+1/2", "y,z+1/2,-x", "-z+1/2,y+1/2,-x", "z,-y,-x", "x+1/2,y,z+1/2", "-y,x,z+1/2", "-x,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x,-z", "-x,y,-z", "-y,-x+1/2,-z", "z+1/2,x,y+1/2", "-x,z,y+1/2", "-z,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y", "x+1/2,z,-y", "-z,x,-y", "-x,-z+1/2,-y", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x", "z+1/2,y,-x", "-y,z,-x", "-z,-y+1/2,-x", "-y,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z,y,x+1/2", "-x,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+1/2", "-z,-x+1/2,-y", "x+1/2,-z+1/2,-y", "z+1/2,x,-y", "-x,z,-y", "-z,x,y+1/2", "-x,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z,y+1/2", "-y,-z+1/2,-x", "-y,z,x+1/2", "-z,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y,x+1/2", "y+1/2,z,-x", "-z,y,-x", "z+1/2,-y+1/2,-x", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "z+1/2,x+1/2,y", "-x,z+1/2,y", "-z,-x,y", "x+1/2,-z,y", "z+1/2,-x,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y,-x+1/2", "-y,-z,x", "z+1/2,-y,x", "-z,y+1/2,x", "-x,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z", "-z,-x,-y+1/2", "x+1/2,-z,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x,z+1/2,-y+1/2", "-z,x+1/2,y", "-x,-z,y", "z+1/2,-x,y", "x+1/2,z+1/2,y", "-y,-z,-x+1/2", "-y,z+1/2,x", "-z,-y,x", "y+1/2,-z,x", "z+1/2,y+1/2,x", "y+1/2,z+1/2,-x+1/2", "-z,y+1/2,-x+1/2", "z+1/2,-y,-x+1/2"], "universal_h_m": "F m -3 m (a-1/4,b-1/4,c-1/4)", "number": 225, "schoenflies": "Oh^5", "hall": "-F 4 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m -3 m (a-1/4,b-1/4,c-1/4)", "crystal_class": "cubic", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"]}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "x,y,z+1/2", "-y,x,z+1/2", "-x,-y,z+1/2", "y,-x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4 b m (a,b,2*c)", "number": 100, "schoenflies": "C4v^2", "hall": " P 4 -2ab (x,y,1/2*z)", "hermann_mauguin": "P 4 b m", "crystal_class": "tetragonal", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "x,y,z+1/2", "-y,x,z+1/2", "-x,-y,z+1/2", "y,-x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z", "x+1/4,y+1/2,z+3/4", "x+1/4,-y+1/2,z+1/4", "x+3/4,y+1/2,z+1/4", "x+3/4,-y+1/2,z+3/4"], "universal_h_m": "C 1 c 1 (2*a+c,b,c)", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "C 1 c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x,y,z", "x,-y,z+1/2", "-x,-y,z+1/2", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "P m c 21 (2*a,b,c)", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2 (1/2*x,y,z)", "hermann_mauguin": "P m c 21", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,y,z", "x,-y,z+1/2", "-x,-y,z+1/2"]}, {"symops": ["x,y,z", "x,-y,z", "x,y,-z", "x,-y,-z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2"], "universal_h_m": "C m m 2 (2*c,a,b)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (1/2*z,x,y)", "hermann_mauguin": "C m m 2", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "x,-y,z", "x,y,-z", "x,-y,-z"]}, {"symops": ["x,y,z", "-x+1/4,-y,z+1/2", "-x,-y,-z", "x-1/4,y,-z-1/2", "x+3/4,y+1/2,z", "-x+1,-y+1/2,z+1/2", "-x+3/4,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "x+1/4,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/4,-y+1/2,-z", "x,y+1/2,-z-1/2", "x+1/2,y,z", "-x+3/4,-y,z+1/2", "-x+1/2,-y,-z", "x+1/4,y,-z-1/2"], "universal_h_m": "P 1 21/c 1 (2*c,2*a+c,b)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (-1/4*x+1/2*z,1/2*x,y)", "hermann_mauguin": "P 1 21/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/4,-y,z+1/2", "-x,-y,-z", "x-1/4,y,-z-1/2"]}, {"symops": ["x,y,z", "-x,y,z", "x,y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,-z", "-x,-y,z-1/2", "x,-y,z-1/2", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z", "x+1/2,-y,-z", "-x+1/2,-y,z-1/2", "x+1/2,-y,z-1/2"], "universal_h_m": "P m m a (2*b,c,a)", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a (1/2*y,z,x)", "hermann_mauguin": "P m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,y,z", "x,y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,-z", "-x,-y,z-1/2", "x,-y,z-1/2"]}, {"symops": ["x,y,z", "-x,y,z", "x,y,-z", "-x,y,-z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z", "-x+1/2,y,-z", "-x,-y+2/3,-z+1/2", "x,-y+2/3,-z+1/2", "-x,-y+2/3,z+1/2", "x,-y+2/3,z+1/2", "-x+1/2,-y+2/3,-z+1/2", "x+1/2,-y+2/3,-z+1/2", "-x+1/2,-y+2/3,z+1/2", "x+1/2,-y+2/3,z+1/2"], "universal_h_m": "P m m a (2*b+1/4,c,a-1/3)", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a (1/2*y,z+1/3,x-1/4)", "hermann_mauguin": "P m m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,y,z", "x,y,-z", "-x,y,-z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z", "-x+1/2,y,-z"]}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y,z+1/2", "-x,-y+1/2,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 1 2/c 1 (a,2*b,c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (x,1/2*y,z)", "hermann_mauguin": "P 1 2/c 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z", "-x,y+1/2,-z+1/2"]}, {"symops": ["x,y,z", "-x,y,z", "x,-y,z", "-x,-y,z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z", "-x+1/2,-y,z", "x,y+1/2,z", "-x,y+1/2,z", "x,-y+1/2,z", "-x,-y+1/2,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x,-y,-z", "-x,y,-z", "x,y,-z", "-x+1/2,-y,-z", "x+1/2,-y,-z", "-x+1/2,y,-z", "x+1/2,y,-z", "-x,-y+1/2,-z", "x,-y+1/2,-z", "-x,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "P m m m (2*a,2*b,c)", "number": 47, "schoenflies": "D2h^1", "hall": "-P 2 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P m m m", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x,y,z", "x,-y,z", "-x,-y,z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z", "-x+1/2,-y,z"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P 1 21 1 (a-1/4,b,c)", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb (x+1/4,y,z)", "hermann_mauguin": "P 1 21 1", "crystal_class": "monoclinic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z"]}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "P n m a (c,a-1/4,b)", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2ac 2n (z,x,y+1/4)", "hermann_mauguin": "P n m a", "crystal_class": "orthorhombic", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y,-z", "-x+1/2,y+1/2,z"]}]
+[{"symops": ["x,y,z"], "universal_h_m": "P 1", "number": 1, "schoenflies": "C1^1", "hall": " P 1", "hermann_mauguin": "P 1", "ncsym": ["x,y,z"], "short_h_m": "P1", "hermann_mauguin_u": "P1", "point_group": "1"}, {"symops": ["x,y,z", "-x,-y,-z"], "universal_h_m": "P -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1", "hermann_mauguin": "P -1", "ncsym": ["x,y,z", "-x,-y,-z"], "short_h_m": "P-1", "hermann_mauguin_u": "P-1", "point_group": "-1"}, {"symops": ["x,y,z", "-x,y,-z"], "universal_h_m": "P 1 2 1", "number": 3, "schoenflies": "C2^1", "hall": " P 2y", "hermann_mauguin": "P 1 2 1", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "P2", "hermann_mauguin_u": "P121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z"], "universal_h_m": "P 1 1 2", "number": 3, "schoenflies": "C2^1", "hall": " P 2", "hermann_mauguin": "P 1 1 2", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "P2", "hermann_mauguin_u": "P112", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,-z"], "universal_h_m": "P 2 1 1", "number": 3, "schoenflies": "C2^1", "hall": " P 2x", "hermann_mauguin": "P 2 1 1", "ncsym": ["x,y,z", "x,-y,-z"], "short_h_m": "P2", "hermann_mauguin_u": "P211", "point_group": "2"}, {"symops": ["x,y,z", "-x,y+1/2,-z"], "universal_h_m": "P 1 21 1", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb", "hermann_mauguin": "P 1 21 1", "ncsym": ["x,y,z", "-x,y+1/2,-z"], "short_h_m": "P2_1", "hermann_mauguin_u": "P12_11", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z+1/2"], "universal_h_m": "P 1 1 21", "number": 4, "schoenflies": "C2^2", "hall": " P 2c", "hermann_mauguin": "P 1 1 21", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "P2_1", "hermann_mauguin_u": "P112_1", "point_group": "2"}, {"symops": ["x,y,z", "x+1/2,-y,-z"], "universal_h_m": "P 21 1 1", "number": 4, "schoenflies": "C2^2", "hall": " P 2xa", "hermann_mauguin": "P 21 1 1", "ncsym": ["x,y,z", "x+1/2,-y,-z"], "short_h_m": "P2_1", "hermann_mauguin_u": "P2_111", "point_group": "2"}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " C 2y", "hermann_mauguin": "C 1 2 1", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " A 2y", "hermann_mauguin": "A 1 2 1", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "A2", "hermann_mauguin_u": "A121", "point_group": "2"}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 2 1", "number": 5, "schoenflies": "C2^3", "hall": " I 2y", "hermann_mauguin": "I 1 2 1", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "I2", "hermann_mauguin_u": "I121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2"], "universal_h_m": "A 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " A 2", "hermann_mauguin": "A 1 1 2", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "A2", "hermann_mauguin_u": "A112", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "B 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " B 2", "hermann_mauguin": "B 1 1 2", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "B2", "hermann_mauguin_u": "B112", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 1 2", "number": 5, "schoenflies": "C2^3", "hall": " I 2", "hermann_mauguin": "I 1 1 2", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "I2", "hermann_mauguin_u": "I112", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2"], "universal_h_m": "B 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " B 2x", "hermann_mauguin": "B 2 1 1", "ncsym": ["x,y,z", "x,-y,-z"], "short_h_m": "B2", "hermann_mauguin_u": "B211", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z"], "universal_h_m": "C 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " C 2x", "hermann_mauguin": "C 2 1 1", "ncsym": ["x,y,z", "x,-y,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C211", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2"], "universal_h_m": "I 2 1 1", "number": 5, "schoenflies": "C2^3", "hall": " I 2x", "hermann_mauguin": "I 2 1 1", "ncsym": ["x,y,z", "x,-y,-z"], "short_h_m": "I2", "hermann_mauguin_u": "I211", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,z"], "universal_h_m": "P 1 m 1", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y", "hermann_mauguin": "P 1 m 1", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Pm", "hermann_mauguin_u": "P1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z"], "universal_h_m": "P 1 1 m", "number": 6, "schoenflies": "Cs^1", "hall": " P -2", "hermann_mauguin": "P 1 1 m", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Pm", "hermann_mauguin_u": "P11m", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z"], "universal_h_m": "P m 1 1", "number": 6, "schoenflies": "Cs^1", "hall": " P -2x", "hermann_mauguin": "P m 1 1", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Pm", "hermann_mauguin_u": "Pm11", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z+1/2"], "universal_h_m": "P 1 c 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc", "hermann_mauguin": "P 1 c 1", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Pc", "hermann_mauguin_u": "P1c1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 n 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yac", "hermann_mauguin": "P 1 n 1", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Pn", "hermann_mauguin_u": "P1n1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y,z"], "universal_h_m": "P 1 a 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2ya", "hermann_mauguin": "P 1 a 1", "ncsym": ["x,y,z", "x+1/2,-y,z"], "short_h_m": "Pa", "hermann_mauguin_u": "P1a1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y,-z"], "universal_h_m": "P 1 1 a", "number": 7, "schoenflies": "Cs^2", "hall": " P -2a", "hermann_mauguin": "P 1 1 a", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Pa", "hermann_mauguin_u": "P11a", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 1 n", "number": 7, "schoenflies": "Cs^2", "hall": " P -2ab", "hermann_mauguin": "P 1 1 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"], "short_h_m": "Pn", "hermann_mauguin_u": "P11n", "point_group": "m"}, {"symops": ["x,y,z", "x,y+1/2,-z"], "universal_h_m": "P 1 1 b", "number": 7, "schoenflies": "Cs^2", "hall": " P -2b", "hermann_mauguin": "P 1 1 b", "ncsym": ["x,y,z", "x,y+1/2,-z"], "short_h_m": "Pb", "hermann_mauguin_u": "P11b", "point_group": "m"}, {"symops": ["x,y,z", "-x,y+1/2,z"], "universal_h_m": "P b 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xb", "hermann_mauguin": "P b 1 1", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Pb", "hermann_mauguin_u": "Pb11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "P n 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xbc", "hermann_mauguin": "P n 1 1", "ncsym": ["x,y,z", "-x,y+1/2,z+1/2"], "short_h_m": "Pn", "hermann_mauguin_u": "Pn11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z+1/2"], "universal_h_m": "P c 1 1", "number": 7, "schoenflies": "Cs^2", "hall": " P -2xc", "hermann_mauguin": "P c 1 1", "ncsym": ["x,y,z", "-x,y,z+1/2"], "short_h_m": "Pc", "hermann_mauguin_u": "Pc11", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y", "hermann_mauguin": "C 1 m 1", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " A -2y", "hermann_mauguin": "A 1 m 1", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Am", "hermann_mauguin_u": "A1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 m 1", "number": 8, "schoenflies": "Cs^3", "hall": " I -2y", "hermann_mauguin": "I 1 m 1", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Im", "hermann_mauguin_u": "I1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " A -2", "hermann_mauguin": "A 1 1 m", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Am", "hermann_mauguin_u": "A11m", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "B 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " B -2", "hermann_mauguin": "B 1 1 m", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Bm", "hermann_mauguin_u": "B11m", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 m", "number": 8, "schoenflies": "Cs^3", "hall": " I -2", "hermann_mauguin": "I 1 1 m", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Im", "hermann_mauguin_u": "I11m", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y,z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "B m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " B -2x", "hermann_mauguin": "B m 1 1", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Bm", "hermann_mauguin_u": "Bm11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z"], "universal_h_m": "C m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " C -2x", "hermann_mauguin": "C m 1 1", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Cm", "hermann_mauguin_u": "Cm11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I m 1 1", "number": 8, "schoenflies": "Cs^3", "hall": " I -2x", "hermann_mauguin": "I m 1 1", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Im", "hermann_mauguin_u": "Im11", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 1 c 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yc", "hermann_mauguin": "C 1 c 1", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Cc", "hermann_mauguin_u": "C1c1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A 1 n 1", "number": 9, "schoenflies": "Cs^4", "hall": " A -2yab", "hermann_mauguin": "A 1 n 1", "ncsym": ["x,y,z", "x+1/2,-y+1/2,z"], "short_h_m": "An", "hermann_mauguin_u": "A1n1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I 1 a 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2ya", "hermann_mauguin": "I 1 a 1", "ncsym": ["x,y,z", "x+1/2,-y,z"], "short_h_m": "Ia", "hermann_mauguin_u": "I1a1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 1 a 1", "number": 9, "schoenflies": "Cs^4", "hall": " A -2ya", "hermann_mauguin": "A 1 a 1", "ncsym": ["x,y,z", "x+1/2,-y,z"], "short_h_m": "Aa", "hermann_mauguin_u": "A1a1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C 1 n 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yac", "hermann_mauguin": "C 1 n 1", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cn", "hermann_mauguin_u": "C1n1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I 1 c 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2yc", "hermann_mauguin": "I 1 c 1", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Ic", "hermann_mauguin_u": "I1c1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 a", "number": 9, "schoenflies": "Cs^4", "hall": " A -2a", "hermann_mauguin": "A 1 1 a", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Aa", "hermann_mauguin_u": "A11a", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,y,z+1/2", "x+1,y+1/2,-z+1/2"], "universal_h_m": "B 1 1 n", "number": 9, "schoenflies": "Cs^4", "hall": " B -2ab", "hermann_mauguin": "B 1 1 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"], "short_h_m": "Bn", "hermann_mauguin_u": "B11n", "point_group": "m"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2"], "universal_h_m": "I 1 1 b", "number": 9, "schoenflies": "Cs^4", "hall": " I -2b", "hermann_mauguin": "I 1 1 b", "ncsym": ["x,y,z", "x,y+1/2,-z"], "short_h_m": "Ib", "hermann_mauguin_u": "I11b", "point_group": "m"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B 1 1 b", "number": 9, "schoenflies": "Cs^4", "hall": " B -2b", "hermann_mauguin": "B 1 1 b", "ncsym": ["x,y,z", "x,y+1/2,-z"], "short_h_m": "Bb", "hermann_mauguin_u": "B11b", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2"], "universal_h_m": "A 1 1 n", "number": 9, "schoenflies": "Cs^4", "hall": " A -2ab", "hermann_mauguin": "A 1 1 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"], "short_h_m": "An", "hermann_mauguin_u": "A11n", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 a", "number": 9, "schoenflies": "Cs^4", "hall": " I -2a", "hermann_mauguin": "I 1 1 a", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Ia", "hermann_mauguin_u": "I11a", "point_group": "m"}, {"symops": ["x,y,z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "B b 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " B -2xb", "hermann_mauguin": "B b 1 1", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Bb", "hermann_mauguin_u": "Bb11", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x+1,y+1/2,z+1/2"], "universal_h_m": "C n 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2xac", "hermann_mauguin": "C n 1 1", "ncsym": ["x,y,z", "-x+1/2,y,z+1/2"], "short_h_m": "Cn", "hermann_mauguin_u": "Cn11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1"], "universal_h_m": "I c 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2xc", "hermann_mauguin": "I c 1 1", "ncsym": ["x,y,z", "-x,y,z+1/2"], "short_h_m": "Ic", "hermann_mauguin_u": "Ic11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "C c 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " C -2xc", "hermann_mauguin": "C c 1 1", "ncsym": ["x,y,z", "-x,y,z+1/2"], "short_h_m": "Cc", "hermann_mauguin_u": "Cc11", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x+1,y+1/2,z+1/2"], "universal_h_m": "B n 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " B -2xab", "hermann_mauguin": "B n 1 1", "ncsym": ["x,y,z", "-x+1/2,y+1/2,z"], "short_h_m": "Bn", "hermann_mauguin_u": "Bn11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1,z+1/2"], "universal_h_m": "I b 1 1", "number": 9, "schoenflies": "Cs^4", "hall": " I -2xb", "hermann_mauguin": "I b 1 1", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Ib", "hermann_mauguin_u": "Ib11", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "universal_h_m": "P 1 2/m 1", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y", "hermann_mauguin": "P 1 2/m 1", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "universal_h_m": "P 1 1 2/m", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2", "hermann_mauguin": "P 1 1 2/m", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P112/m", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "universal_h_m": "P 2/m 1 1", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2x", "hermann_mauguin": "P 2/m 1 1", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P2/m11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z"], "universal_h_m": "P 1 21/m 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb", "hermann_mauguin": "P 1 21/m 1", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z"], "short_h_m": "P2_1/m", "hermann_mauguin_u": "P12_1/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z-1/2"], "universal_h_m": "P 1 1 21/m", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2c", "hermann_mauguin": "P 1 1 21/m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z-1/2"], "short_h_m": "P2_1/m", "hermann_mauguin_u": "P112_1/m", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x-1/2,y,z"], "universal_h_m": "P 21/m 1 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2xa", "hermann_mauguin": "P 21/m 1 1", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x-1/2,y,z"], "short_h_m": "P2_1/m", "hermann_mauguin_u": "P2_1/m11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y", "hermann_mauguin": "C 1 2/m 1", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-A 2y", "hermann_mauguin": "A 1 2/m 1", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "A2/m", "hermann_mauguin_u": "A12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 1 2/m 1", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2y", "hermann_mauguin": "I 1 2/m 1", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "I2/m", "hermann_mauguin_u": "I12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-A 2", "hermann_mauguin": "A 1 1 2/m", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "A2/m", "hermann_mauguin_u": "A112/m", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "B 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-B 2", "hermann_mauguin": "B 1 1 2/m", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "B2/m", "hermann_mauguin_u": "B112/m", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 2/m", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2", "hermann_mauguin": "I 1 1 2/m", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "I2/m", "hermann_mauguin_u": "I112/m", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "B 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-B 2x", "hermann_mauguin": "B 2/m 1 1", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "B2/m", "hermann_mauguin_u": "B2/m11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2x", "hermann_mauguin": "C 2/m 1 1", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C2/m11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I 2/m 1 1", "number": 12, "schoenflies": "C2h^3", "hall": "-I 2x", "hermann_mauguin": "I 2/m 1 1", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "I2/m", "hermann_mauguin_u": "I2/m11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"], "universal_h_m": "P 1 2/c 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc", "hermann_mauguin": "P 1 2/c 1", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"], "short_h_m": "P2/c", "hermann_mauguin_u": "P12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"], "universal_h_m": "P 1 2/n 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yac", "hermann_mauguin": "P 1 2/n 1", "ncsym": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"], "short_h_m": "P2/n", "hermann_mauguin_u": "P12/n1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"], "universal_h_m": "P 1 2/a 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2ya", "hermann_mauguin": "P 1 2/a 1", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"], "short_h_m": "P2/a", "hermann_mauguin_u": "P12/a1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"], "universal_h_m": "P 1 1 2/a", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2a", "hermann_mauguin": "P 1 1 2/a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"], "short_h_m": "P2/a", "hermann_mauguin_u": "P112/a", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"], "universal_h_m": "P 1 1 2/n", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2ab", "hermann_mauguin": "P 1 1 2/n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"], "short_h_m": "P2/n", "hermann_mauguin_u": "P112/n", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"], "universal_h_m": "P 1 1 2/b", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2b", "hermann_mauguin": "P 1 1 2/b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"], "short_h_m": "P2/b", "hermann_mauguin_u": "P112/b", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"], "universal_h_m": "P 2/b 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xb", "hermann_mauguin": "P 2/b 1 1", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"], "short_h_m": "P2/b", "hermann_mauguin_u": "P2/b11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,-y,-z", "-x,y-1/2,z-1/2"], "universal_h_m": "P 2/n 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xbc", "hermann_mauguin": "P 2/n 1 1", "ncsym": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,-y,-z", "-x,y-1/2,z-1/2"], "short_h_m": "P2/n", "hermann_mauguin_u": "P2/n11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"], "universal_h_m": "P 2/c 1 1", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2xc", "hermann_mauguin": "P 2/c 1 1", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"], "short_h_m": "P2/c", "hermann_mauguin_u": "P2/c11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y-1/2,z-1/2"], "universal_h_m": "P 1 21/c 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc", "hermann_mauguin": "P 1 21/c 1", "ncsym": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y-1/2,z-1/2"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P12_1/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P 1 21/n 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2yn", "hermann_mauguin": "P 1 21/n 1", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "P2_1/n", "hermann_mauguin_u": "P12_1/n1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"], "universal_h_m": "P 1 21/a 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2yab", "hermann_mauguin": "P 1 21/a 1", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"], "short_h_m": "P2_1/a", "hermann_mauguin_u": "P12_1/a1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2"], "universal_h_m": "P 1 1 21/a", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ac", "hermann_mauguin": "P 1 1 21/a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2"], "short_h_m": "P2_1/a", "hermann_mauguin_u": "P112_1/a", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2"], "universal_h_m": "P 1 1 21/n", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2n", "hermann_mauguin": "P 1 1 21/n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2"], "short_h_m": "P2_1/n", "hermann_mauguin_u": "P112_1/n", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2"], "universal_h_m": "P 1 1 21/b", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2bc", "hermann_mauguin": "P 1 1 21/b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2"], "short_h_m": "P2_1/b", "hermann_mauguin_u": "P112_1/b", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"], "universal_h_m": "P 21/b 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xab", "hermann_mauguin": "P 21/b 1 1", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"], "short_h_m": "P2_1/b", "hermann_mauguin_u": "P2_1/b11", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "-x-1/2,y-1/2,z-1/2"], "universal_h_m": "P 21/n 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xn", "hermann_mauguin": "P 21/n 1 1", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "-x-1/2,y-1/2,z-1/2"], "short_h_m": "P2_1/n", "hermann_mauguin_u": "P2_1/n11", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"], "universal_h_m": "P 21/c 1 1", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2xac", "hermann_mauguin": "P 21/c 1 1", "ncsym": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P2_1/c11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yc", "hermann_mauguin": "C 1 2/c 1", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"], "short_h_m": "C2/c", "hermann_mauguin_u": "C12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A 1 2/n 1", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2yab", "hermann_mauguin": "A 1 2/n 1", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,-y-1/2,z"], "short_h_m": "A2/n", "hermann_mauguin_u": "A12/n1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I 1 2/a 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2ya", "hermann_mauguin": "I 1 2/a 1", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"], "short_h_m": "I2/a", "hermann_mauguin_u": "I12/a1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A 1 2/a 1", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2ya", "hermann_mauguin": "A 1 2/a 1", "ncsym": ["x,y,z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,-y,z"], "short_h_m": "A2/a", "hermann_mauguin_u": "A12/a1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z-1/2"], "universal_h_m": "C 1 2/n 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yac", "hermann_mauguin": "C 1 2/n 1", "ncsym": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,-y,z-1/2"], "short_h_m": "C2/n", "hermann_mauguin_u": "C12/n1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "I 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2yc", "hermann_mauguin": "I 1 2/c 1", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z-1/2"], "short_h_m": "I2/c", "hermann_mauguin_u": "I12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2"], "universal_h_m": "A 1 1 2/a", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2a", "hermann_mauguin": "A 1 1 2/a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"], "short_h_m": "A2/a", "hermann_mauguin_u": "A112/a", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2"], "universal_h_m": "B 1 1 2/n", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2ab", "hermann_mauguin": "B 1 1 2/n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"], "short_h_m": "B2/n", "hermann_mauguin_u": "B112/n", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "I 1 1 2/b", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2b", "hermann_mauguin": "I 1 1 2/b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"], "short_h_m": "I2/b", "hermann_mauguin_u": "I112/b", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2"], "universal_h_m": "B 1 1 2/b", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2b", "hermann_mauguin": "B 1 1 2/b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "-x,-y,-z", "x,y-1/2,-z"], "short_h_m": "B2/b", "hermann_mauguin_u": "B112/b", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2"], "universal_h_m": "A 1 1 2/n", "number": 15, "schoenflies": "C2h^6", "hall": "-A 2ab", "hermann_mauguin": "A 1 1 2/n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x-1/2,y-1/2,-z"], "short_h_m": "A2/n", "hermann_mauguin_u": "A112/n", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "I 1 1 2/a", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2a", "hermann_mauguin": "I 1 1 2/a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x-1/2,y,-z"], "short_h_m": "I2/a", "hermann_mauguin_u": "I112/a", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z", "x+1/2,y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y-1/2,z+1/2"], "universal_h_m": "B 2/b 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2xb", "hermann_mauguin": "B 2/b 1 1", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"], "short_h_m": "B2/b", "hermann_mauguin_u": "B2/b11", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2", "x+1/2,y+1/2,z", "x+1,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x,y+1/2,z-1/2"], "universal_h_m": "C 2/n 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2xac", "hermann_mauguin": "C 2/n 1 1", "ncsym": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "-x-1/2,y,z-1/2"], "short_h_m": "C2/n", "hermann_mauguin_u": "C2/n11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z"], "universal_h_m": "I 2/c 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2xc", "hermann_mauguin": "I 2/c 1 1", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"], "short_h_m": "I2/c", "hermann_mauguin_u": "I2/c11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z-1/2"], "universal_h_m": "C 2/c 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2xc", "hermann_mauguin": "C 2/c 1 1", "ncsym": ["x,y,z", "x,-y,-z+1/2", "-x,-y,-z", "-x,y,z-1/2"], "short_h_m": "C2/c", "hermann_mauguin_u": "C2/c11", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z", "x+1/2,y,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x,y-1/2,z+1/2"], "universal_h_m": "B 2/n 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-B 2xab", "hermann_mauguin": "B 2/n 1 1", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x-1/2,y-1/2,z"], "short_h_m": "B2/n", "hermann_mauguin_u": "B2/n11", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "I 2/b 1 1", "number": 15, "schoenflies": "C2h^6", "hall": "-I 2xb", "hermann_mauguin": "I 2/b 1 1", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y-1/2,z"], "short_h_m": "I2/b", "hermann_mauguin_u": "I2/b11", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "universal_h_m": "P 2 2 2", "number": 16, "schoenflies": "D2^1", "hall": " P 2 2", "hermann_mauguin": "P 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "P222", "hermann_mauguin_u": "P222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"], "universal_h_m": "P 2 2 21", "number": 17, "schoenflies": "D2^2", "hall": " P 2c 2", "hermann_mauguin": "P 2 2 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"], "short_h_m": "P222_1", "hermann_mauguin_u": "P222_1", "point_group": "222"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"], "universal_h_m": "P 21 2 2", "number": 17, "schoenflies": "D2^2", "hall": " P 2a 2a", "hermann_mauguin": "P 21 2 2", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"], "short_h_m": "P2_122", "hermann_mauguin_u": "P2_122", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"], "universal_h_m": "P 2 21 2", "number": 17, "schoenflies": "D2^2", "hall": " P 2 2b", "hermann_mauguin": "P 2 21 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"], "short_h_m": "P22_12", "hermann_mauguin_u": "P22_12", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P 21 21 2", "number": 18, "schoenflies": "D2^3", "hall": " P 2 2ab", "hermann_mauguin": "P 21 21 2", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "short_h_m": "P2_12_12", "hermann_mauguin_u": "P2_12_12", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2"], "universal_h_m": "P 2 21 21", "number": 18, "schoenflies": "D2^3", "hall": " P 2bc 2", "hermann_mauguin": "P 2 21 21", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2"], "short_h_m": "P22_12_1", "hermann_mauguin_u": "P22_12_1", "point_group": "222"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z"], "universal_h_m": "P 21 2 21", "number": 18, "schoenflies": "D2^3", "hall": " P 2ac 2ac", "hermann_mauguin": "P 21 2 21", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z"], "short_h_m": "P2_122_1", "hermann_mauguin_u": "P2_122_1", "point_group": "222"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2"], "universal_h_m": "P 21 21 21", "number": 19, "schoenflies": "D2^4", "hall": " P 2ac 2ab", "hermann_mauguin": "P 21 21 21", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2"], "short_h_m": "P2_12_12_1", "hermann_mauguin_u": "P2_12_12_1", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C 2 2 21", "number": 20, "schoenflies": "D2^5", "hall": " C 2c 2", "hermann_mauguin": "C 2 2 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2"], "short_h_m": "C222_1", "hermann_mauguin_u": "C222_1", "point_group": "222"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 21 2 2", "number": 20, "schoenflies": "D2^5", "hall": " A 2a 2a", "hermann_mauguin": "A 21 2 2", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z"], "short_h_m": "A2_122", "hermann_mauguin_u": "A2_122", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B 2 21 2", "number": 20, "schoenflies": "D2^5", "hall": " B 2 2b", "hermann_mauguin": "B 2 21 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z"], "short_h_m": "B22_12", "hermann_mauguin_u": "B22_12", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " C 2 2", "hermann_mauguin": "C 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "C222", "hermann_mauguin_u": "C222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " A 2 2", "hermann_mauguin": "A 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "A222", "hermann_mauguin_u": "A222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B 2 2 2", "number": 21, "schoenflies": "D2^6", "hall": " B 2 2", "hermann_mauguin": "B 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "B222", "hermann_mauguin_u": "B222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z"], "universal_h_m": "F 2 2 2", "number": 22, "schoenflies": "D2^7", "hall": " F 2 2", "hermann_mauguin": "F 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "F222", "hermann_mauguin_u": "F222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I 2 2 2", "number": 23, "schoenflies": "D2^8", "hall": " I 2 2", "hermann_mauguin": "I 2 2 2", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z"], "short_h_m": "I222", "hermann_mauguin_u": "I222", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1"], "universal_h_m": "I 21 21 21", "number": 24, "schoenflies": "D2^9", "hall": " I 2b 2c", "hermann_mauguin": "I 21 21 21", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2"], "short_h_m": "I2_12_12_1", "hermann_mauguin_u": "I2_12_12_1", "point_group": "222"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m 2", "number": 25, "schoenflies": "C2v^1", "hall": " P 2 -2", "hermann_mauguin": "P m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Pmm2", "hermann_mauguin_u": "Pmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "universal_h_m": "P 2 m m", "number": 25, "schoenflies": "C2v^1", "hall": " P -2 2", "hermann_mauguin": "P 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "P2mm", "hermann_mauguin_u": "P2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "universal_h_m": "P m 2 m", "number": 25, "schoenflies": "C2v^1", "hall": " P -2 -2", "hermann_mauguin": "P m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Pm2m", "hermann_mauguin_u": "Pm2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "universal_h_m": "P m c 21", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2", "hermann_mauguin": "P m c 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Pmc2_1", "hermann_mauguin_u": "Pmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "universal_h_m": "P c m 21", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2c", "hermann_mauguin": "P c m 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Pcm2_1", "hermann_mauguin_u": "Pcm2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"], "universal_h_m": "P 21 m a", "number": 26, "schoenflies": "C2v^2", "hall": " P -2a 2a", "hermann_mauguin": "P 21 m a", "ncsym": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"], "short_h_m": "P2_1ma", "hermann_mauguin_u": "P2_1ma", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"], "universal_h_m": "P 21 a m", "number": 26, "schoenflies": "C2v^2", "hall": " P -2 2a", "hermann_mauguin": "P 21 a m", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"], "short_h_m": "P2_1am", "hermann_mauguin_u": "P2_1am", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "P b 21 m", "number": 26, "schoenflies": "C2v^2", "hall": " P -2 -2b", "hermann_mauguin": "P b 21 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Pb2_1m", "hermann_mauguin_u": "Pb2_1m", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "universal_h_m": "P m 21 b", "number": 26, "schoenflies": "C2v^2", "hall": " P -2b -2", "hermann_mauguin": "P m 21 b", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Pm2_1b", "hermann_mauguin_u": "Pm2_1b", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "P c c 2", "number": 27, "schoenflies": "C2v^3", "hall": " P 2 -2c", "hermann_mauguin": "P c c 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Pcc2", "hermann_mauguin_u": "Pcc2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "universal_h_m": "P 2 a a", "number": 27, "schoenflies": "C2v^3", "hall": " P -2a 2", "hermann_mauguin": "P 2 a a", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "short_h_m": "P2aa", "hermann_mauguin_u": "P2aa", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "universal_h_m": "P b 2 b", "number": 27, "schoenflies": "C2v^3", "hall": " P -2b -2b", "hermann_mauguin": "P b 2 b", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "short_h_m": "Pb2b", "hermann_mauguin_u": "Pb2b", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "universal_h_m": "P m a 2", "number": 28, "schoenflies": "C2v^4", "hall": " P 2 -2a", "hermann_mauguin": "P m a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "short_h_m": "Pma2", "hermann_mauguin_u": "Pma2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "universal_h_m": "P b m 2", "number": 28, "schoenflies": "C2v^4", "hall": " P 2 -2b", "hermann_mauguin": "P b m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "short_h_m": "Pbm2", "hermann_mauguin_u": "Pbm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"], "universal_h_m": "P 2 m b", "number": 28, "schoenflies": "C2v^4", "hall": " P -2b 2", "hermann_mauguin": "P 2 m b", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"], "short_h_m": "P2mb", "hermann_mauguin_u": "P2mb", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"], "universal_h_m": "P 2 c m", "number": 28, "schoenflies": "C2v^4", "hall": " P -2c 2", "hermann_mauguin": "P 2 c m", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"], "short_h_m": "P2cm", "hermann_mauguin_u": "P2cm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "universal_h_m": "P c 2 m", "number": 28, "schoenflies": "C2v^4", "hall": " P -2c -2c", "hermann_mauguin": "P c 2 m", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "short_h_m": "Pc2m", "hermann_mauguin_u": "Pc2m", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "universal_h_m": "P m 2 a", "number": 28, "schoenflies": "C2v^4", "hall": " P -2a -2a", "hermann_mauguin": "P m 2 a", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "short_h_m": "Pm2a", "hermann_mauguin_u": "Pm2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P c a 21", "number": 29, "schoenflies": "C2v^5", "hall": " P 2c -2ac", "hermann_mauguin": "P c a 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Pca2_1", "hermann_mauguin_u": "Pca2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"], "universal_h_m": "P b c 21", "number": 29, "schoenflies": "C2v^5", "hall": " P 2c -2b", "hermann_mauguin": "P b c 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"], "short_h_m": "Pbc2_1", "hermann_mauguin_u": "Pbc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x+1/2,-y,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 21 a b", "number": 29, "schoenflies": "C2v^5", "hall": " P -2b 2a", "hermann_mauguin": "P 21 a b", "ncsym": ["x,y,z", "x,y+1/2,-z", "x+1/2,-y,-z", "x+1/2,-y+1/2,z"], "short_h_m": "P2_1ab", "hermann_mauguin_u": "P2_1ab", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x+1/2,-y,-z", "x,-y,z+1/2"], "universal_h_m": "P 21 c a", "number": 29, "schoenflies": "C2v^5", "hall": " P -2ac 2a", "hermann_mauguin": "P 21 c a", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x+1/2,-y,-z", "x,-y,z+1/2"], "short_h_m": "P2_1ca", "hermann_mauguin_u": "P2_1ca", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P c 21 b", "number": 29, "schoenflies": "C2v^5", "hall": " P -2bc -2c", "hermann_mauguin": "P c 21 b", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Pc2_1b", "hermann_mauguin_u": "Pc2_1b", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "P b 21 a", "number": 29, "schoenflies": "C2v^5", "hall": " P -2a -2ab", "hermann_mauguin": "P b 21 a", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Pb2_1a", "hermann_mauguin_u": "Pb2_1a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "P n c 2", "number": 30, "schoenflies": "C2v^6", "hall": " P 2 -2bc", "hermann_mauguin": "P n c 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "short_h_m": "Pnc2", "hermann_mauguin_u": "Pnc2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P c n 2", "number": 30, "schoenflies": "C2v^6", "hall": " P 2 -2ac", "hermann_mauguin": "P c n 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Pcn2", "hermann_mauguin_u": "Pcn2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 2 n a", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ac 2", "hermann_mauguin": "P 2 n a", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"], "short_h_m": "P2na", "hermann_mauguin_u": "P2na", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 2 a n", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ab 2", "hermann_mauguin": "P 2 a n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"], "short_h_m": "P2an", "hermann_mauguin_u": "P2an", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"], "universal_h_m": "P b 2 n", "number": 30, "schoenflies": "C2v^6", "hall": " P -2ab -2ab", "hermann_mauguin": "P b 2 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"], "short_h_m": "Pb2n", "hermann_mauguin_u": "Pb2n", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y,-z"], "universal_h_m": "P n 2 b", "number": 30, "schoenflies": "C2v^6", "hall": " P -2bc -2bc", "hermann_mauguin": "P n 2 b", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y,-z"], "short_h_m": "Pn2b", "hermann_mauguin_u": "Pn2b", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P m n 21", "number": 31, "schoenflies": "C2v^7", "hall": " P 2ac -2", "hermann_mauguin": "P m n 21", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Pmn2_1", "hermann_mauguin_u": "Pmn2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "universal_h_m": "P n m 21", "number": 31, "schoenflies": "C2v^7", "hall": " P 2bc -2bc", "hermann_mauguin": "P n m 21", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Pnm2_1", "hermann_mauguin_u": "Pnm2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x,-y,z"], "universal_h_m": "P 21 m n", "number": 31, "schoenflies": "C2v^7", "hall": " P -2ab 2ab", "hermann_mauguin": "P 21 m n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x,-y,z"], "short_h_m": "P2_1mn", "hermann_mauguin_u": "P2_1mn", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 21 n m", "number": 31, "schoenflies": "C2v^7", "hall": " P -2 2ac", "hermann_mauguin": "P 21 n m", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "P2_1nm", "hermann_mauguin_u": "P2_1nm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "P n 21 m", "number": 31, "schoenflies": "C2v^7", "hall": " P -2 -2bc", "hermann_mauguin": "P n 21 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "short_h_m": "Pn2_1m", "hermann_mauguin_u": "Pn2_1m", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P m 21 n", "number": 31, "schoenflies": "C2v^7", "hall": " P -2ab -2", "hermann_mauguin": "P m 21 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "short_h_m": "Pm2_1n", "hermann_mauguin_u": "Pm2_1n", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P b a 2", "number": 32, "schoenflies": "C2v^8", "hall": " P 2 -2ab", "hermann_mauguin": "P b a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Pba2", "hermann_mauguin_u": "Pba2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "x,-y,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 2 c b", "number": 32, "schoenflies": "C2v^8", "hall": " P -2bc 2", "hermann_mauguin": "P 2 c b", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "x,-y,-z", "x,-y+1/2,z+1/2"], "short_h_m": "P2cb", "hermann_mauguin_u": "P2cb", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"], "universal_h_m": "P c 2 a", "number": 32, "schoenflies": "C2v^8", "hall": " P -2ac -2ac", "hermann_mauguin": "P c 2 a", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"], "short_h_m": "Pc2a", "hermann_mauguin_u": "Pc2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P n a 21", "number": 33, "schoenflies": "C2v^9", "hall": " P 2c -2n", "hermann_mauguin": "P n a 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "short_h_m": "Pna2_1", "hermann_mauguin_u": "Pna2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P b n 21", "number": 33, "schoenflies": "C2v^9", "hall": " P 2c -2ab", "hermann_mauguin": "P b n 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Pbn2_1", "hermann_mauguin_u": "Pbn2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z+1/2", "x+1/2,-y,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 21 n b", "number": 33, "schoenflies": "C2v^9", "hall": " P -2bc 2a", "hermann_mauguin": "P 21 n b", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "x+1/2,-y,-z", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "P2_1nb", "hermann_mauguin_u": "P2_1nb", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 21 c n", "number": 33, "schoenflies": "C2v^9", "hall": " P -2n 2a", "hermann_mauguin": "P 21 c n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z", "x,-y+1/2,z+1/2"], "short_h_m": "P2_1cn", "hermann_mauguin_u": "P2_1cn", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P c 21 n", "number": 33, "schoenflies": "C2v^9", "hall": " P -2n -2ac", "hermann_mauguin": "P c 21 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Pc2_1n", "hermann_mauguin_u": "Pc2_1n", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "P n 21 a", "number": 33, "schoenflies": "C2v^9", "hall": " P -2ac -2n", "hermann_mauguin": "P n 21 a", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Pn2_1a", "hermann_mauguin_u": "Pn2_1a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P n n 2", "number": 34, "schoenflies": "C2v^10", "hall": " P 2 -2n", "hermann_mauguin": "P n n 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Pnn2", "hermann_mauguin_u": "Pnn2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x,-y,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 2 n n", "number": 34, "schoenflies": "C2v^10", "hall": " P -2n 2", "hermann_mauguin": "P 2 n n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "x,-y,-z", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "P2nn", "hermann_mauguin_u": "P2nn", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y,-z"], "universal_h_m": "P n 2 n", "number": 34, "schoenflies": "C2v^10", "hall": " P -2n -2n", "hermann_mauguin": "P n 2 n", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y,-z"], "short_h_m": "Pn2n", "hermann_mauguin_u": "Pn2n", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m 2", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2", "hermann_mauguin": "C m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Cmm2", "hermann_mauguin_u": "Cmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 2 m m", "number": 35, "schoenflies": "C2v^11", "hall": " A -2 2", "hermann_mauguin": "A 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "A2mm", "hermann_mauguin_u": "A2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B m 2 m", "number": 35, "schoenflies": "C2v^11", "hall": " B -2 -2", "hermann_mauguin": "B m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Bm2m", "hermann_mauguin_u": "Bm2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C m c 21", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2", "hermann_mauguin": "C m c 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m 21", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2c", "hermann_mauguin": "C c m 21", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Ccm2_1", "hermann_mauguin_u": "Ccm2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A 21 m a", "number": 36, "schoenflies": "C2v^12", "hall": " A -2a 2a", "hermann_mauguin": "A 21 m a", "ncsym": ["x,y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x,-y,z"], "short_h_m": "A2_1ma", "hermann_mauguin_u": "A2_1ma", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 21 a m", "number": 36, "schoenflies": "C2v^12", "hall": " A -2 2a", "hermann_mauguin": "A 21 a m", "ncsym": ["x,y,z", "x,y,-z", "x+1/2,-y,-z", "x+1/2,-y,z"], "short_h_m": "A2_1am", "hermann_mauguin_u": "A2_1am", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B b 21 m", "number": 36, "schoenflies": "C2v^12", "hall": " B -2 -2b", "hermann_mauguin": "B b 21 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Bb2_1m", "hermann_mauguin_u": "Bb2_1m", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "B m 21 b", "number": 36, "schoenflies": "C2v^12", "hall": " B -2b -2", "hermann_mauguin": "B m 21 b", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Bm2_1b", "hermann_mauguin_u": "Bm2_1b", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C c c 2", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c", "hermann_mauguin": "C c c 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Ccc2", "hermann_mauguin_u": "Ccc2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A 2 a a", "number": 37, "schoenflies": "C2v^13", "hall": " A -2a 2", "hermann_mauguin": "A 2 a a", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "short_h_m": "A2aa", "hermann_mauguin_u": "A2aa", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "B b 2 b", "number": 37, "schoenflies": "C2v^13", "hall": " B -2b -2b", "hermann_mauguin": "B b 2 b", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "short_h_m": "Bb2b", "hermann_mauguin_u": "Bb2b", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m 2", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2", "hermann_mauguin": "A m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Amm2", "hermann_mauguin_u": "Amm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B m m 2", "number": 38, "schoenflies": "C2v^14", "hall": " B 2 -2", "hermann_mauguin": "B m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Bmm2", "hermann_mauguin_u": "Bmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B 2 m m", "number": 38, "schoenflies": "C2v^14", "hall": " B -2 2", "hermann_mauguin": "B 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "B2mm", "hermann_mauguin_u": "B2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "C 2 m m", "number": 38, "schoenflies": "C2v^14", "hall": " C -2 2", "hermann_mauguin": "C 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "C2mm", "hermann_mauguin_u": "C2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C m 2 m", "number": 38, "schoenflies": "C2v^14", "hall": " C -2 -2", "hermann_mauguin": "C m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Cm2m", "hermann_mauguin_u": "Cm2m", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A m 2 m", "number": 38, "schoenflies": "C2v^14", "hall": " A -2 -2", "hermann_mauguin": "A m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Am2m", "hermann_mauguin_u": "Am2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1,z+1/2", "x,-y+1,z+1/2"], "universal_h_m": "A e m 2", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b", "hermann_mauguin": "A e m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "short_h_m": "Aem2", "hermann_mauguin_u": "Aem2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1,y,z+1/2", "x+1,-y,z+1/2"], "universal_h_m": "B m e 2", "number": 39, "schoenflies": "C2v^15", "hall": " B 2 -2a", "hermann_mauguin": "B m e 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "short_h_m": "Bme2", "hermann_mauguin_u": "Bme2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "x+1,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1,-y,z+1/2"], "universal_h_m": "B 2 e m", "number": 39, "schoenflies": "C2v^15", "hall": " B -2a 2", "hermann_mauguin": "B 2 e m", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "short_h_m": "B2em", "hermann_mauguin_u": "B2em", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1,-y+1/2,z"], "universal_h_m": "C 2 m e", "number": 39, "schoenflies": "C2v^15", "hall": " C -2a 2", "hermann_mauguin": "C 2 m e", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "short_h_m": "C2me", "hermann_mauguin_u": "C2me", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z", "-x+1,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "C m 2 e", "number": 39, "schoenflies": "C2v^15", "hall": " C -2a -2a", "hermann_mauguin": "C m 2 e", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "short_h_m": "Cm2e", "hermann_mauguin_u": "Cm2e", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1,-z+1/2", "-x,y+1,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A e 2 m", "number": 39, "schoenflies": "C2v^15", "hall": " A -2b -2b", "hermann_mauguin": "A e 2 m", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "short_h_m": "Ae2m", "hermann_mauguin_u": "Ae2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a 2", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a", "hermann_mauguin": "A m a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "B b m 2", "number": 40, "schoenflies": "C2v^16", "hall": " B 2 -2b", "hermann_mauguin": "B b m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "short_h_m": "Bbm2", "hermann_mauguin_u": "Bbm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "B 2 m b", "number": 40, "schoenflies": "C2v^16", "hall": " B -2b 2", "hermann_mauguin": "B 2 m b", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"], "short_h_m": "B2mb", "hermann_mauguin_u": "B2mb", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 2 c m", "number": 40, "schoenflies": "C2v^16", "hall": " C -2c 2", "hermann_mauguin": "C 2 c m", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"], "short_h_m": "C2cm", "hermann_mauguin_u": "C2cm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z"], "universal_h_m": "C c 2 m", "number": 40, "schoenflies": "C2v^16", "hall": " C -2c -2c", "hermann_mauguin": "C c 2 m", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "short_h_m": "Cc2m", "hermann_mauguin_u": "Cc2m", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A m 2 a", "number": 40, "schoenflies": "C2v^16", "hall": " A -2a -2a", "hermann_mauguin": "A m 2 a", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "short_h_m": "Am2a", "hermann_mauguin_u": "Am2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A e a 2", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab", "hermann_mauguin": "A e a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Aea2", "hermann_mauguin_u": "Aea2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B b e 2", "number": 41, "schoenflies": "C2v^17", "hall": " B 2 -2ab", "hermann_mauguin": "B b e 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Bbe2", "hermann_mauguin_u": "Bbe2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "x+1,y+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B 2 e b", "number": 41, "schoenflies": "C2v^17", "hall": " B -2ab 2", "hermann_mauguin": "B 2 e b", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "x,-y,-z", "x+1/2,-y+1/2,z"], "short_h_m": "B2eb", "hermann_mauguin_u": "B2eb", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C 2 e b", "number": 41, "schoenflies": "C2v^17", "hall": " C -2ac 2", "hermann_mauguin": "C 2 e b", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "x,-y,-z", "x+1/2,-y,z+1/2"], "short_h_m": "C2eb", "hermann_mauguin_u": "C2eb", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "-x+1/2,y+1/2,-z"], "universal_h_m": "C c 2 e", "number": 41, "schoenflies": "C2v^17", "hall": " C -2ac -2ac", "hermann_mauguin": "C c 2 e", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x,y,-z"], "short_h_m": "Cc2e", "hermann_mauguin_u": "Cc2e", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z", "x,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "A e 2 a", "number": 41, "schoenflies": "C2v^17", "hall": " A -2ab -2ab", "hermann_mauguin": "A e 2 a", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"], "short_h_m": "Ae2a", "hermann_mauguin_u": "Ae2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m 2", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2", "hermann_mauguin": "F m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z"], "universal_h_m": "F 2 m m", "number": 42, "schoenflies": "C2v^18", "hall": " F -2 2", "hermann_mauguin": "F 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "F2mm", "hermann_mauguin_u": "F2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "F m 2 m", "number": 42, "schoenflies": "C2v^18", "hall": " F -2 -2", "hermann_mauguin": "F m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Fm2m", "hermann_mauguin_u": "Fm2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/4,y+1/4,z+1/4", "x+3/4,-y+3/4,z+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+1/4,y+3/4,z+3/4", "x+3/4,-y+5/4,z+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+3/4,y+1/4,z+3/4", "x+5/4,-y+3/4,z+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+3/4,y+3/4,z+1/4", "x+5/4,-y+5/4,z+1/4"], "universal_h_m": "F d d 2", "number": 43, "schoenflies": "C2v^19", "hall": " F 2 -2d", "hermann_mauguin": "F d d 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/4,y+1/4,z+1/4", "x+3/4,-y+3/4,z+1/4"], "short_h_m": "Fdd2", "hermann_mauguin_u": "Fdd2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "x,-y,-z", "x+1/4,-y+1/4,z+1/4", "x,y+1/2,z+1/2", "x+1/4,y+3/4,-z+3/4", "x,-y+1/2,-z+1/2", "x+1/4,-y+3/4,z+3/4", "x+1/2,y,z+1/2", "x+3/4,y+1/4,-z+3/4", "x+1/2,-y,-z+1/2", "x+3/4,-y+1/4,z+3/4", "x+1/2,y+1/2,z", "x+3/4,y+3/4,-z+1/4", "x+1/2,-y+1/2,-z", "x+3/4,-y+3/4,z+1/4"], "universal_h_m": "F 2 d d", "number": 43, "schoenflies": "C2v^19", "hall": " F -2d 2", "hermann_mauguin": "F 2 d d", "ncsym": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "x,-y,-z", "x+1/4,-y+1/4,z+1/4"], "short_h_m": "F2dd", "hermann_mauguin_u": "F2dd", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "-x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "-x+1/2,y+1,-z+1/2", "x+1/2,y,z+1/2", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "-x+1,y+1/2,-z+1/2", "x+1/2,y+1/2,z", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "-x+1,y+1,-z"], "universal_h_m": "F d 2 d", "number": 43, "schoenflies": "C2v^19", "hall": " F -2d -2d", "hermann_mauguin": "F d 2 d", "ncsym": ["x,y,z", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "-x+1/2,y+1/2,-z"], "short_h_m": "Fd2d", "hermann_mauguin_u": "Fd2d", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m 2", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2", "hermann_mauguin": "I m m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z", "x,-y,z"], "short_h_m": "Imm2", "hermann_mauguin_u": "Imm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I 2 m m", "number": 44, "schoenflies": "C2v^20", "hall": " I -2 2", "hermann_mauguin": "I 2 m m", "ncsym": ["x,y,z", "x,y,-z", "x,-y,-z", "x,-y,z"], "short_h_m": "I2mm", "hermann_mauguin_u": "I2mm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I m 2 m", "number": 44, "schoenflies": "C2v^20", "hall": " I -2 -2", "hermann_mauguin": "I m 2 m", "ncsym": ["x,y,z", "x,y,-z", "-x,y,z", "-x,y,-z"], "short_h_m": "Im2m", "hermann_mauguin_u": "Im2m", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I b a 2", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c", "hermann_mauguin": "I b a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Iba2", "hermann_mauguin_u": "Iba2", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I 2 c b", "number": 45, "schoenflies": "C2v^21", "hall": " I -2a 2", "hermann_mauguin": "I 2 c b", "ncsym": ["x,y,z", "x+1/2,y,-z", "x,-y,-z", "x+1/2,-y,z"], "short_h_m": "I2cb", "hermann_mauguin_u": "I2cb", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I c 2 a", "number": 45, "schoenflies": "C2v^21", "hall": " I -2b -2b", "hermann_mauguin": "I c 2 a", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "short_h_m": "Ic2a", "hermann_mauguin_u": "Ic2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "I m a 2", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a", "hermann_mauguin": "I m a 2", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "short_h_m": "Ima2", "hermann_mauguin_u": "Ima2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "I b m 2", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2b", "hermann_mauguin": "I b m 2", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z", "x,-y+1/2,z"], "short_h_m": "Ibm2", "hermann_mauguin_u": "Ibm2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "I 2 m b", "number": 46, "schoenflies": "C2v^22", "hall": " I -2b 2", "hermann_mauguin": "I 2 m b", "ncsym": ["x,y,z", "x,y+1/2,-z", "x,-y,-z", "x,-y+1/2,z"], "short_h_m": "I2mb", "hermann_mauguin_u": "I2mb", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1", "x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1"], "universal_h_m": "I 2 c m", "number": 46, "schoenflies": "C2v^22", "hall": " I -2c 2", "hermann_mauguin": "I 2 c m", "ncsym": ["x,y,z", "x,y,-z+1/2", "x,-y,-z", "x,-y,z+1/2"], "short_h_m": "I2cm", "hermann_mauguin_u": "I2cm", "point_group": "mm2"}, {"symops": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z+1", "-x+1/2,y+1/2,z+1", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I c 2 m", "number": 46, "schoenflies": "C2v^22", "hall": " I -2c -2c", "hermann_mauguin": "I c 2 m", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "short_h_m": "Ic2m", "hermann_mauguin_u": "Ic2m", "point_group": "mm2"}, {"symops": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z", "x+1/2,y+1/2,z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "I m 2 a", "number": 46, "schoenflies": "C2v^22", "hall": " I -2a -2a", "hermann_mauguin": "I m 2 a", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y,z", "-x,y,-z"], "short_h_m": "Im2a", "hermann_mauguin_u": "Im2a", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m m", "number": 47, "schoenflies": "D2h^1", "hall": "-P 2 2", "hermann_mauguin": "P m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Pmmm", "hermann_mauguin_u": "Pmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P n n n :1", "number": 48, "schoenflies": "D2h^2", "hall": " P 2 2 -1n", "hermann_mauguin": "P n n n", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Pnnn", "hermann_mauguin_u": "Pnnn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P n n n :2", "number": 48, "schoenflies": "D2h^2", "hall": "-P 2ab 2bc", "hermann_mauguin": "P n n n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "short_h_m": "Pnnn", "hermann_mauguin_u": "Pnnn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P c c m", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2 2c", "hermann_mauguin": "P c c m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Pccm", "hermann_mauguin_u": "Pccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "universal_h_m": "P m a a", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2a 2", "hermann_mauguin": "P m a a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "short_h_m": "Pmaa", "hermann_mauguin_u": "Pmaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "universal_h_m": "P b m b", "number": 49, "schoenflies": "D2h^3", "hall": "-P 2b 2b", "hermann_mauguin": "P b m b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "short_h_m": "Pbmb", "hermann_mauguin_u": "Pbmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P b a n :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1ab", "hermann_mauguin": "P b a n", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Pban", "hermann_mauguin_u": "Pban", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"], "universal_h_m": "P b a n :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2ab 2b", "hermann_mauguin": "P b a n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"], "short_h_m": "Pban", "hermann_mauguin_u": "Pban", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "P n c b :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1bc", "hermann_mauguin": "P n c b", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "short_h_m": "Pncb", "hermann_mauguin_u": "Pncb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P n c b :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2b 2bc", "hermann_mauguin": "P n c b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z-1/2", "x,-y,z-1/2"], "short_h_m": "Pncb", "hermann_mauguin_u": "Pncb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P c n a :1", "number": 50, "schoenflies": "D2h^4", "hall": " P 2 2 -1ac", "hermann_mauguin": "P c n a", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Pcna", "hermann_mauguin_u": "Pcna", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P c n a :2", "number": 50, "schoenflies": "D2h^4", "hall": "-P 2a 2c", "hermann_mauguin": "P c n a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"], "short_h_m": "Pcna", "hermann_mauguin_u": "Pcna", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "universal_h_m": "P m m a", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a", "hermann_mauguin": "P m m a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "short_h_m": "Pmma", "hermann_mauguin_u": "Pmma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"], "universal_h_m": "P m m b", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2b 2", "hermann_mauguin": "P m m b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"], "short_h_m": "Pmmb", "hermann_mauguin_u": "Pmmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "universal_h_m": "P b m m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2 2b", "hermann_mauguin": "P b m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "short_h_m": "Pbmm", "hermann_mauguin_u": "Pbmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"], "universal_h_m": "P c m m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2c 2c", "hermann_mauguin": "P c m m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"], "short_h_m": "Pcmm", "hermann_mauguin_u": "Pcmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"], "universal_h_m": "P m c m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2c 2", "hermann_mauguin": "P m c m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"], "short_h_m": "Pmcm", "hermann_mauguin_u": "Pmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "universal_h_m": "P m a m", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2 2a", "hermann_mauguin": "P m a m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "short_h_m": "Pmam", "hermann_mauguin_u": "Pmam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P n n a", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2a 2bc", "hermann_mauguin": "P n n a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pnna", "hermann_mauguin_u": "Pnna", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P n n b", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2b 2n", "hermann_mauguin": "P n n b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z-1/2"], "short_h_m": "Pnnb", "hermann_mauguin_u": "Pnnb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P b n n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2n 2b", "hermann_mauguin": "P b n n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z", "x-1/2,-y,z-1/2"], "short_h_m": "Pbnn", "hermann_mauguin_u": "Pbnn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P c n n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2ab 2c", "hermann_mauguin": "P c n n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pcnn", "hermann_mauguin_u": "Pcnn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P n c n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2ab 2n", "hermann_mauguin": "P n c n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z-1/2", "x,-y,z-1/2"], "short_h_m": "Pncn", "hermann_mauguin_u": "Pncn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P n a n", "number": 52, "schoenflies": "D2h^6", "hall": "-P 2n 2bc", "hermann_mauguin": "P n a n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y,z"], "short_h_m": "Pnan", "hermann_mauguin_u": "Pnan", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P m n a", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ac 2", "hermann_mauguin": "P m n a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"], "short_h_m": "Pmna", "hermann_mauguin_u": "Pmna", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x,-y,z"], "universal_h_m": "P n m b", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2bc 2bc", "hermann_mauguin": "P n m b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z-1/2", "x,-y,z"], "short_h_m": "Pnmb", "hermann_mauguin_u": "Pnmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"], "universal_h_m": "P b m n", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ab 2ab", "hermann_mauguin": "P b m n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"], "short_h_m": "Pbmn", "hermann_mauguin_u": "Pbmn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z-1/2", "x-1/2,-y,z-1/2"], "universal_h_m": "P c n m", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2 2ac", "hermann_mauguin": "P c n m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z-1/2", "x-1/2,-y,z-1/2"], "short_h_m": "Pcnm", "hermann_mauguin_u": "Pcnm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P n c m", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2 2bc", "hermann_mauguin": "P n c m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "short_h_m": "Pncm", "hermann_mauguin_u": "Pncm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P m a n", "number": 53, "schoenflies": "D2h^7", "hall": "-P 2ab 2", "hermann_mauguin": "P m a n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"], "short_h_m": "Pman", "hermann_mauguin_u": "Pman", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"], "universal_h_m": "P c c a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2a 2ac", "hermann_mauguin": "P c c a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Pcca", "hermann_mauguin_u": "Pcca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P c c b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2b 2c", "hermann_mauguin": "P c c b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"], "short_h_m": "Pccb", "hermann_mauguin_u": "Pccb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P b a a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2a 2b", "hermann_mauguin": "P b a a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Pbaa", "hermann_mauguin_u": "Pbaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P c a a", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2ac 2c", "hermann_mauguin": "P c a a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z-1/2", "x-1/2,-y,z"], "short_h_m": "Pcaa", "hermann_mauguin_u": "Pcaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z", "x,-y,z-1/2"], "universal_h_m": "P b c b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2bc 2b", "hermann_mauguin": "P b c b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y-1/2,z", "x,-y,z-1/2"], "short_h_m": "Pbcb", "hermann_mauguin_u": "Pbcb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"], "universal_h_m": "P b a b", "number": 54, "schoenflies": "D2h^8", "hall": "-P 2b 2ab", "hermann_mauguin": "P b a b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"], "short_h_m": "Pbab", "hermann_mauguin_u": "Pbab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P b a m", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2 2ab", "hermann_mauguin": "P b a m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Pbam", "hermann_mauguin_u": "Pbam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P m c b", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2bc 2", "hermann_mauguin": "P m c b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z", "x,-y-1/2,z-1/2"], "short_h_m": "Pmcb", "hermann_mauguin_u": "Pmcb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"], "universal_h_m": "P c m a", "number": 55, "schoenflies": "D2h^9", "hall": "-P 2ac 2ac", "hermann_mauguin": "P c m a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"], "short_h_m": "Pcma", "hermann_mauguin_u": "Pcma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P c c n", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2ab 2ac", "hermann_mauguin": "P c c n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z-1/2", "x,-y-1/2,z-1/2"], "short_h_m": "Pccn", "hermann_mauguin_u": "Pccn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P n a a", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2ac 2bc", "hermann_mauguin": "P n a a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "short_h_m": "Pnaa", "hermann_mauguin_u": "Pnaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P b n b", "number": 56, "schoenflies": "D2h^10", "hall": "-P 2bc 2ab", "hermann_mauguin": "P b n b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y,z-1/2"], "short_h_m": "Pbnb", "hermann_mauguin_u": "Pbnb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P b c m", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2c 2b", "hermann_mauguin": "P b c m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z", "x,-y-1/2,z-1/2"], "short_h_m": "Pbcm", "hermann_mauguin_u": "Pbcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P c a m", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2c 2ac", "hermann_mauguin": "P c a m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y,z"], "short_h_m": "Pcam", "hermann_mauguin_u": "Pcam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z", "x,-y,z-1/2"], "universal_h_m": "P m c a", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2ac 2a", "hermann_mauguin": "P m c a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z", "x,-y,z-1/2"], "short_h_m": "Pmca", "hermann_mauguin_u": "Pmca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z", "x-1/2,-y-1/2,z"], "universal_h_m": "P m a b", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2b 2a", "hermann_mauguin": "P m a b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z", "x-1/2,-y-1/2,z"], "short_h_m": "Pmab", "hermann_mauguin_u": "Pmab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z", "x,-y-1/2,z"], "universal_h_m": "P b m a", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2a 2ab", "hermann_mauguin": "P b m a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z", "x,-y-1/2,z"], "short_h_m": "Pbma", "hermann_mauguin_u": "Pbma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P c m b", "number": 57, "schoenflies": "D2h^11", "hall": "-P 2bc 2c", "hermann_mauguin": "P c m b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x,y,z-1/2", "x,-y-1/2,z"], "short_h_m": "Pcmb", "hermann_mauguin_u": "Pcmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P n n m", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2 2n", "hermann_mauguin": "P n n m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pnnm", "hermann_mauguin_u": "Pnnm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P m n n", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2n 2", "hermann_mauguin": "P m n n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pmnn", "hermann_mauguin_u": "Pmnn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y,z"], "universal_h_m": "P n m n", "number": 58, "schoenflies": "D2h^12", "hall": "-P 2n 2n", "hermann_mauguin": "P n m n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y,z"], "short_h_m": "Pnmn", "hermann_mauguin_u": "Pnmn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "universal_h_m": "P m m n :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2 2ab -1ab", "hermann_mauguin": "P m m n", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Pmmn", "hermann_mauguin_u": "Pmmn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z", "x,-y-1/2,z"], "universal_h_m": "P m m n :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2ab 2a", "hermann_mauguin": "P m m n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y,z", "x,-y-1/2,z"], "short_h_m": "Pmmn", "hermann_mauguin_u": "Pmmn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "universal_h_m": "P n m m :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2bc 2 -1bc", "hermann_mauguin": "P n m m", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Pnmm", "hermann_mauguin_u": "Pnmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P n m m :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2c 2bc", "hermann_mauguin": "P n m m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y-1/2,z-1/2", "x,-y-1/2,z"], "short_h_m": "Pnmm", "hermann_mauguin_u": "Pnmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P m n m :1", "number": 59, "schoenflies": "D2h^13", "hall": " P 2ac 2ac -1ac", "hermann_mauguin": "P m n m", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Pmnm", "hermann_mauguin_u": "Pmnm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z", "x-1/2,-y,z-1/2"], "universal_h_m": "P m n m :2", "number": 59, "schoenflies": "D2h^13", "hall": "-P 2c 2a", "hermann_mauguin": "P m n m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y,z", "x-1/2,-y,z-1/2"], "short_h_m": "Pmnm", "hermann_mauguin_u": "Pmnm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x,-y,z-1/2"], "universal_h_m": "P b c n", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2n 2ab", "hermann_mauguin": "P b c n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y-1/2,z", "x,-y,z-1/2"], "short_h_m": "Pbcn", "hermann_mauguin_u": "Pbcn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P c a n", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2n 2c", "hermann_mauguin": "P c a n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x,y,z-1/2", "x-1/2,-y-1/2,z"], "short_h_m": "Pcan", "hermann_mauguin_u": "Pcan", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "universal_h_m": "P n c a", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2a 2n", "hermann_mauguin": "P n c a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z-1/2"], "short_h_m": "Pnca", "hermann_mauguin_u": "Pnca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z"], "universal_h_m": "P n a b", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2bc 2n", "hermann_mauguin": "P n a b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y,z"], "short_h_m": "Pnab", "hermann_mauguin_u": "Pnab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P b n a", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2ac 2b", "hermann_mauguin": "P b n a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pbna", "hermann_mauguin_u": "Pbna", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P c n b", "number": 60, "schoenflies": "D2h^14", "hall": "-P 2b 2ac", "hermann_mauguin": "P c n b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pcnb", "hermann_mauguin_u": "Pcnb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P b c a", "number": 61, "schoenflies": "D2h^15", "hall": "-P 2ac 2ab", "hermann_mauguin": "P b c a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2"], "short_h_m": "Pbca", "hermann_mauguin_u": "Pbca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P c a b", "number": 61, "schoenflies": "D2h^15", "hall": "-P 2bc 2ac", "hermann_mauguin": "P c a b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x-1/2,-y-1/2,z"], "short_h_m": "Pcab", "hermann_mauguin_u": "Pcab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P n m a", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2ac 2n", "hermann_mauguin": "P n m a", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x,-y-1/2,z"], "short_h_m": "Pnma", "hermann_mauguin_u": "Pnma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P m n b", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2bc 2a", "hermann_mauguin": "P m n b", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z-1/2", "-x-1/2,y,z", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pmnb", "hermann_mauguin_u": "Pmnb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "universal_h_m": "P b n m", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2c 2ab", "hermann_mauguin": "P b n m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z-1/2"], "short_h_m": "Pbnm", "hermann_mauguin_u": "Pbnm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x,-y-1/2,z"], "universal_h_m": "P c m n", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2n 2ac", "hermann_mauguin": "P c m n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z-1/2", "x,-y-1/2,z"], "short_h_m": "Pcmn", "hermann_mauguin_u": "Pcmn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z", "x,-y-1/2,z-1/2"], "universal_h_m": "P m c n", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2n 2a", "hermann_mauguin": "P m c n", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x-1/2,y-1/2,-z-1/2", "-x-1/2,y,z", "x,-y-1/2,z-1/2"], "short_h_m": "Pmcn", "hermann_mauguin_u": "Pmcn", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "universal_h_m": "P n a m", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2c 2n", "hermann_mauguin": "P n a m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z-1/2", "-x-1/2,y-1/2,z-1/2", "x-1/2,-y-1/2,z"], "short_h_m": "Pnam", "hermann_mauguin_u": "Pnam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C m c m", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2", "hermann_mauguin": "C m c m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "-x+1/2,y+1/2,z-1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m m", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2c", "hermann_mauguin": "C c m m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"], "short_h_m": "Ccmm", "hermann_mauguin_u": "Ccmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x-1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m a", "number": 63, "schoenflies": "D2h^17", "hall": "-A 2a 2a", "hermann_mauguin": "A m m a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "short_h_m": "Amma", "hermann_mauguin_u": "Amma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x-1/2,y+1/2,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a m", "number": 63, "schoenflies": "D2h^17", "hall": "-A 2 2a", "hermann_mauguin": "A m a m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "short_h_m": "Amam", "hermann_mauguin_u": "Amam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B b m m", "number": 63, "schoenflies": "D2h^17", "hall": "-B 2 2b", "hermann_mauguin": "B b m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "short_h_m": "Bbmm", "hermann_mauguin_u": "Bbmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B m m b", "number": 63, "schoenflies": "D2h^17", "hall": "-B 2b 2", "hermann_mauguin": "B m m b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"], "short_h_m": "Bmmb", "hermann_mauguin_u": "Bmmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z-1/2", "-x+1/2,y+1/2,z", "x,-y+1/2,z-1/2"], "universal_h_m": "C m c e", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2", "hermann_mauguin": "C m c e", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x,y,z", "x-1/2,-y,z-1/2"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z-1/2", "-x,y+1/2,z-1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "C c m e", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2ac", "hermann_mauguin": "C c m e", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y,z-1/2", "x,-y,z"], "short_h_m": "Ccme", "hermann_mauguin_u": "Ccme", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-x-1/2,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A e m a", "number": 64, "schoenflies": "D2h^18", "hall": "-A 2ab 2ab", "hermann_mauguin": "A e m a", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x-1/2,y-1/2,z", "x,-y,z"], "short_h_m": "Aema", "hermann_mauguin_u": "Aema", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x-1/2,y,z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A e a m", "number": 64, "schoenflies": "D2h^18", "hall": "-A 2 2ab", "hermann_mauguin": "A e a m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Aeam", "hermann_mauguin_u": "Aeam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y-1/2,z+1/2", "x,-y-1/2,z+1/2"], "universal_h_m": "B b e m", "number": 64, "schoenflies": "D2h^18", "hall": "-B 2 2ab", "hermann_mauguin": "B b e m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Bbem", "hermann_mauguin_u": "Bbem", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,-y-1/2,z+1/2"], "universal_h_m": "B m e b", "number": 64, "schoenflies": "D2h^18", "hall": "-B 2ab 2", "hermann_mauguin": "B m e b", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y,z", "x-1/2,-y-1/2,z"], "short_h_m": "Bmeb", "hermann_mauguin_u": "Bmeb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2", "hermann_mauguin": "C m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Cmmm", "hermann_mauguin_u": "Cmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-A 2 2", "hermann_mauguin": "A m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Ammm", "hermann_mauguin_u": "Ammm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B m m m", "number": 65, "schoenflies": "D2h^19", "hall": "-B 2 2", "hermann_mauguin": "B m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Bmmm", "hermann_mauguin_u": "Bmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z-1/2", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C c c m", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c", "hermann_mauguin": "C c c m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A m a a", "number": 66, "schoenflies": "D2h^20", "hall": "-A 2a 2", "hermann_mauguin": "A m a a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "short_h_m": "Amaa", "hermann_mauguin_u": "Amaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "B b m b", "number": 66, "schoenflies": "D2h^20", "hall": "-B 2b 2b", "hermann_mauguin": "B b m b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "short_h_m": "Bbmb", "hermann_mauguin_u": "Bbmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z", "x,-y+1/2,z"], "universal_h_m": "C m m a", "number": 67, "schoenflies": "D2h^21", "hall": "-C 2a 2", "hermann_mauguin": "C m m a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "short_h_m": "Cmma", "hermann_mauguin_u": "Cmma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "C m m b", "number": 67, "schoenflies": "D2h^21", "hall": "-C 2a 2a", "hermann_mauguin": "C m m b", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "short_h_m": "Cmmb", "hermann_mauguin_u": "Cmmb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1,z+1/2", "x,-y+1,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A b m m", "number": 67, "schoenflies": "D2h^21", "hall": "-A 2b 2b", "hermann_mauguin": "A b m m", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "short_h_m": "Abmm", "hermann_mauguin_u": "Abmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1,-z+1/2", "-x,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "A c m m", "number": 67, "schoenflies": "D2h^21", "hall": "-A 2 2b", "hermann_mauguin": "A c m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "short_h_m": "Acmm", "hermann_mauguin_u": "Acmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1,-y,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B m c m", "number": 67, "schoenflies": "D2h^21", "hall": "-B 2 2a", "hermann_mauguin": "B m c m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "short_h_m": "Bmcm", "hermann_mauguin_u": "Bmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B m a m", "number": 67, "schoenflies": "D2h^21", "hall": "-B 2a 2", "hermann_mauguin": "B m a m", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "short_h_m": "Bmam", "hermann_mauguin_u": "Bmam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1,-y+1/2,-z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "C c c e :1", "number": 68, "schoenflies": "D2h^22", "hall": " C 2 2 -1ac", "hermann_mauguin": "C c c e", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Ccce", "hermann_mauguin_u": "Ccce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z-1/2", "x+1/2,-y+1/2,z-1/2"], "universal_h_m": "C c c a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-C 2a 2ac", "hermann_mauguin": "C c c a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Ccca", "hermann_mauguin_u": "Ccca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2", "x+1/2,y+1/2,z", "-x+1,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z-1/2", "x,-y+1/2,z-1/2"], "universal_h_m": "C c c b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-C 2a 2c", "hermann_mauguin": "C c c b", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z-1/2", "x-1/2,-y,z-1/2"], "short_h_m": "Cccb", "hermann_mauguin_u": "Cccb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x+1/2,-y+1,-z+1/2", "x+1/2,y+1,-z+1/2", "-x+1/2,y+1,z+1/2", "x+1/2,-y+1,z+1/2"], "universal_h_m": "A e a a :1", "number": 68, "schoenflies": "D2h^22", "hall": " A 2 2 -1ab", "hermann_mauguin": "A e a a", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Aeaa", "hermann_mauguin_u": "Aeaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y+1/2,-z+1/2", "-x,y,z+1/2", "x-1/2,-y,z+1/2"], "universal_h_m": "A b a a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-A 2a 2b", "hermann_mauguin": "A b a a", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Abaa", "hermann_mauguin_u": "Abaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x,-y+1,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-x,y,z+1/2", "x-1/2,-y+1/2,z+1/2"], "universal_h_m": "A c a a :2", "number": 68, "schoenflies": "D2h^22", "hall": "-A 2ab 2b", "hermann_mauguin": "A c a a", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"], "short_h_m": "Acaa", "hermann_mauguin_u": "Acaa", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1,-y+1/2,-z+1/2", "x+1,y+1/2,-z+1/2", "-x+1,y+1/2,z+1/2", "x+1,-y+1/2,z+1/2"], "universal_h_m": "B b e b :1", "number": 68, "schoenflies": "D2h^22", "hall": " B 2 2 -1ab", "hermann_mauguin": "B b e b", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Bbeb", "hermann_mauguin_u": "Bbeb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y-1/2,-z+1/2", "-x+1/2,y-1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B b c b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-B 2ab 2b", "hermann_mauguin": "B b c b", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z", "x-1/2,-y,z"], "short_h_m": "Bbcb", "hermann_mauguin_u": "Bbcb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y-1/2,-z+1/2", "-x,y-1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "B b a b :2", "number": 68, "schoenflies": "D2h^22", "hall": "-B 2b 2ab", "hermann_mauguin": "B b a b", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x-1/2,y-1/2,z", "x-1/2,-y,z"], "short_h_m": "Bbab", "hermann_mauguin_u": "Bbab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m m", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2", "hermann_mauguin": "F m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Fmmm", "hermann_mauguin_u": "Fmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x+1/4,-y+3/4,-z+3/4", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "x+1/4,-y+3/4,z+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+3/4,-y+1/4,-z+3/4", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "x+3/4,-y+1/4,z+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+3/4,-y+3/4,-z+1/4", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "x+3/4,-y+3/4,z+1/4"], "universal_h_m": "F d d d :1", "number": 70, "schoenflies": "D2h^24", "hall": " F 2 2 -1d", "hermann_mauguin": "F d d d", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4"], "short_h_m": "Fddd", "hermann_mauguin_u": "Fddd", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "x,y+1/2,z+1/2", "-x+1/4,-y+3/4,z+1/2", "x,-y+3/4,-z+3/4", "-x+1/4,y+1/2,-z+3/4", "-x,-y+1/2,-z+1/2", "x-1/4,y+1/4,-z+1/2", "-x,y+1/4,z+1/4", "x-1/4,-y+1/2,z+1/4", "x+1/2,y,z+1/2", "-x+3/4,-y+1/4,z+1/2", "x+1/2,-y+1/4,-z+3/4", "-x+3/4,y,-z+3/4", "-x+1/2,-y,-z+1/2", "x+1/4,y-1/4,-z+1/2", "-x+1/2,y-1/4,z+1/4", "x+1/4,-y,z+1/4", "x+1/2,y+1/2,z", "-x+3/4,-y+3/4,z", "x+1/2,-y+3/4,-z+1/4", "-x+3/4,y+1/2,-z+1/4", "-x+1/2,-y+1/2,-z", "x+1/4,y+1/4,-z", "-x+1/2,y+1/4,z-1/4", "x+1/4,-y+1/2,z-1/4"], "universal_h_m": "F d d d :2", "number": 70, "schoenflies": "D2h^24", "hall": "-F 2uv 2vw", "hermann_mauguin": "F d d d", "ncsym": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4"], "short_h_m": "Fddd", "hermann_mauguin_u": "Fddd", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2", "hermann_mauguin": "I m m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Immm", "hermann_mauguin_u": "Immm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "I b a m", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c", "hermann_mauguin": "I b a m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I m c b", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2a 2", "hermann_mauguin": "I m c b", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y,z", "x-1/2,-y,z"], "short_h_m": "Imcb", "hermann_mauguin_u": "Imcb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I c m a", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2b 2b", "hermann_mauguin": "I c m a", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y-1/2,z", "x,-y,z"], "short_h_m": "Icma", "hermann_mauguin_u": "Icma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b c a", "number": 73, "schoenflies": "D2h^27", "hall": "-I 2b 2c", "hermann_mauguin": "I b c a", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2"], "short_h_m": "Ibca", "hermann_mauguin_u": "Ibca", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I c a b", "number": 73, "schoenflies": "D2h^27", "hall": "-I 2a 2b", "hermann_mauguin": "I c a b", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x-1/2,y,-z", "-x,y-1/2,z", "x-1/2,-y-1/2,z"], "short_h_m": "Icab", "hermann_mauguin_u": "Icab", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m a", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2b 2", "hermann_mauguin": "I m m a", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z", "x,-y-1/2,z"], "short_h_m": "Imma", "hermann_mauguin_u": "Imma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m b", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2a 2a", "hermann_mauguin": "I m m b", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x-1/2,y,-z", "-x-1/2,y,z", "x,-y,z"], "short_h_m": "Immb", "hermann_mauguin_u": "Immb", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I b m m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2c 2c", "hermann_mauguin": "I b m m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z+1/2", "-x,y,-z", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z-1/2", "x,-y,z"], "short_h_m": "Ibmm", "hermann_mauguin_u": "Ibmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1,-z+1/2", "-x+1/2,y+1,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I c m m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2 2b", "hermann_mauguin": "I c m m", "ncsym": ["x,y,z", "-x,-y,z", "x,-y+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y,-z", "-x,y-1/2,z", "x,-y-1/2,z"], "short_h_m": "Icmm", "hermann_mauguin_u": "Icmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1,-y+1/2,-z+1/2", "-x+1,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I m c m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2 2a", "hermann_mauguin": "I m c m", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y,-z", "-x-1/2,y,z", "x-1/2,-y,z"], "short_h_m": "Imcm", "hermann_mauguin_u": "Imcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "I m a m", "number": 74, "schoenflies": "D2h^28", "hall": "-I 2c 2", "hermann_mauguin": "I m a m", "ncsym": ["x,y,z", "-x,-y,z+1/2", "x,-y,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z-1/2", "-x,y,z", "x,-y,z-1/2"], "short_h_m": "Imam", "hermann_mauguin_u": "Imam", "point_group": "mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"], "universal_h_m": "P 4", "number": 75, "schoenflies": "C4^1", "hall": " P 4", "hermann_mauguin": "P 4", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"], "short_h_m": "P4", "hermann_mauguin_u": "P4", "point_group": "4"}, {"symops": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4"], "universal_h_m": "P 41", "number": 76, "schoenflies": "C4^2", "hall": " P 4w", "hermann_mauguin": "P 41", "ncsym": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4"], "short_h_m": "P4_1", "hermann_mauguin_u": "P4_1", "point_group": "4"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2"], "universal_h_m": "P 42", "number": 77, "schoenflies": "C4^3", "hall": " P 4c", "hermann_mauguin": "P 42", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2"], "short_h_m": "P4_2", "hermann_mauguin_u": "P4_2", "point_group": "4"}, {"symops": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4"], "universal_h_m": "P 43", "number": 78, "schoenflies": "C4^4", "hall": " P 4cw", "hermann_mauguin": "P 43", "ncsym": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4"], "short_h_m": "P4_3", "hermann_mauguin_u": "P4_3", "point_group": "4"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2"], "universal_h_m": "I 4", "number": 79, "schoenflies": "C4^5", "hall": " I 4", "hermann_mauguin": "I 4", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z"], "short_h_m": "I4", "hermann_mauguin_u": "I4", "point_group": "4"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4"], "universal_h_m": "I 41", "number": 80, "schoenflies": "C4^6", "hall": " I 4bw", "hermann_mauguin": "I 41", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4"], "short_h_m": "I4_1", "hermann_mauguin_u": "I4_1", "point_group": "4"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"], "universal_h_m": "P -4", "number": 81, "schoenflies": "S4^1", "hall": " P -4", "hermann_mauguin": "P -4", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"], "short_h_m": "P-4", "hermann_mauguin_u": "P-4", "point_group": "-4"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "I -4", "number": 82, "schoenflies": "S4^2", "hall": " I -4", "hermann_mauguin": "I -4", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z"], "short_h_m": "I-4", "hermann_mauguin_u": "I-4", "point_group": "-4"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "universal_h_m": "P 4/m", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4", "hermann_mauguin": "P 4/m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "short_h_m": "P4/m", "hermann_mauguin_u": "P4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2"], "universal_h_m": "P 42/m", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c", "hermann_mauguin": "P 42/m", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2"], "short_h_m": "P4_2/m", "hermann_mauguin_u": "P4_2/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "universal_h_m": "P 4/n :1", "number": 85, "schoenflies": "C4h^3", "hall": " P 4ab -1ab", "hermann_mauguin": "P 4/n", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "short_h_m": "P4/n", "hermann_mauguin_u": "P4/n", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z"], "universal_h_m": "P 4/n :2", "number": 85, "schoenflies": "C4h^3", "hall": "-P 4a", "hermann_mauguin": "P 4/n", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z"], "short_h_m": "P4/n", "hermann_mauguin_u": "P4/n", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"], "universal_h_m": "P 42/n :1", "number": 86, "schoenflies": "C4h^4", "hall": " P 4n -1n", "hermann_mauguin": "P 42/n", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"], "short_h_m": "P4_2/n", "hermann_mauguin_u": "P4_2/n", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2"], "universal_h_m": "P 42/n :2", "number": 86, "schoenflies": "C4h^4", "hall": "-P 4bc", "hermann_mauguin": "P 42/n", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2"], "short_h_m": "P4_2/n", "hermann_mauguin_u": "P4_2/n", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "I 4/m", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4", "hermann_mauguin": "I 4/m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z"], "universal_h_m": "I 41/a :1", "number": 88, "schoenflies": "C4h^6", "hall": " I 4bw -1bw", "hermann_mauguin": "I 41/a", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2"], "short_h_m": "I4_1/a", "hermann_mauguin_u": "I4_1/a", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+3/4,x+1/4,z+1/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+3/4", "-x,-y,-z", "y-3/4,-x-1/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-3/4,x-3/4,-z-3/4", "x+1/2,y+1/2,z+1/2", "-y+5/4,x+3/4,z+3/4", "-x+1,-y+1/2,z+1", "y+5/4,-x+5/4,z+5/4", "-x+1/2,-y+1/2,-z+1/2", "y-1/4,-x+1/4,-z+1/4", "x,y+1/2,-z", "-y-1/4,x-1/4,-z-1/4"], "universal_h_m": "I 41/a :2", "number": 88, "schoenflies": "C4h^6", "hall": "-I 4ad", "hermann_mauguin": "I 41/a", "ncsym": ["x,y,z", "-y+3/4,x+1/4,z+1/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+3/4", "-x,-y,-z", "y-3/4,-x-1/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-3/4,x-3/4,-z-3/4"], "short_h_m": "I4_1/a", "hermann_mauguin_u": "I4_1/a", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"], "universal_h_m": "P 4 2 2", "number": 89, "schoenflies": "D4^1", "hall": " P 4 2", "hermann_mauguin": "P 4 2 2", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"], "short_h_m": "P422", "hermann_mauguin_u": "P422", "point_group": "422"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z"], "universal_h_m": "P 4 21 2", "number": 90, "schoenflies": "D4^2", "hall": " P 4ab 2ab", "hermann_mauguin": "P 4 21 2", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z"], "short_h_m": "P42_12", "hermann_mauguin_u": "P42_12", "point_group": "422"}, {"symops": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4", "x,-y,-z+1/2", "y,x,-z+3/4", "-x,y,-z", "-y,-x,-z+1/4"], "universal_h_m": "P 41 2 2", "number": 91, "schoenflies": "D4^3", "hall": " P 4w 2c", "hermann_mauguin": "P 41 2 2", "ncsym": ["x,y,z", "-y,x,z+1/4", "-x,-y,z+1/2", "y,-x,z+3/4", "x,-y,-z+1/2", "y,x,-z+3/4", "-x,y,-z", "-y,-x,-z+1/4"], "short_h_m": "P4_122", "hermann_mauguin_u": "P4_122", "point_group": "422"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+3/4", "x+1/2,-y+1/2,-z+3/4", "y,x,-z", "-x+1/2,y+1/2,-z+1/4", "-y,-x,-z+1/2"], "universal_h_m": "P 41 21 2", "number": 92, "schoenflies": "D4^4", "hall": " P 4abw 2nw", "hermann_mauguin": "P 41 21 2", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+3/4", "x+1/2,-y+1/2,-z+3/4", "y,x,-z", "-x+1/2,y+1/2,-z+1/4", "-y,-x,-z+1/2"], "short_h_m": "P4_12_12", "hermann_mauguin_u": "P4_12_12", "point_group": "422"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2"], "universal_h_m": "P 42 2 2", "number": 93, "schoenflies": "D4^5", "hall": " P 4c 2", "hermann_mauguin": "P 42 2 2", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2"], "short_h_m": "P4_222", "hermann_mauguin_u": "P4_222", "point_group": "422"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z"], "universal_h_m": "P 42 21 2", "number": 94, "schoenflies": "D4^6", "hall": " P 4n 2n", "hermann_mauguin": "P 42 21 2", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z"], "short_h_m": "P4_22_12", "hermann_mauguin_u": "P4_22_12", "point_group": "422"}, {"symops": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4", "x,-y,-z+1/2", "y,x,-z+1/4", "-x,y,-z", "-y,-x,-z+3/4"], "universal_h_m": "P 43 2 2", "number": 95, "schoenflies": "D4^7", "hall": " P 4cw 2c", "hermann_mauguin": "P 43 2 2", "ncsym": ["x,y,z", "-y,x,z+3/4", "-x,-y,z+1/2", "y,-x,z+1/4", "x,-y,-z+1/2", "y,x,-z+1/4", "-x,y,-z", "-y,-x,-z+3/4"], "short_h_m": "P4_322", "hermann_mauguin_u": "P4_322", "point_group": "422"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+3/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+1/4", "x+1/2,-y+1/2,-z+1/4", "y,x,-z", "-x+1/2,y+1/2,-z+3/4", "-y,-x,-z+1/2"], "universal_h_m": "P 43 21 2", "number": 96, "schoenflies": "D4^8", "hall": " P 4nw 2abw", "hermann_mauguin": "P 43 21 2", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+3/4", "-x,-y,z+1/2", "y+1/2,-x+1/2,z+1/4", "x+1/2,-y+1/2,-z+1/4", "y,x,-z", "-x+1/2,y+1/2,-z+3/4", "-y,-x,-z+1/2"], "short_h_m": "P4_32_12", "hermann_mauguin_u": "P4_32_12", "point_group": "422"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I 4 2 2", "number": 97, "schoenflies": "D4^9", "hall": " I 4 2", "hermann_mauguin": "I 4 2 2", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z"], "short_h_m": "I422", "hermann_mauguin_u": "I422", "point_group": "422"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1/2,-y+1,-z+3/4", "y+1,x+1,-z+1", "-x+1,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I 41 2 2", "number": 98, "schoenflies": "D4^10", "hall": " I 4bw 2bw", "hermann_mauguin": "I 41 2 2", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z"], "short_h_m": "I4_122", "hermann_mauguin_u": "I4_122", "point_group": "422"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "universal_h_m": "P 4 m m", "number": 99, "schoenflies": "C4v^1", "hall": " P 4 -2", "hermann_mauguin": "P 4 m m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "P4mm", "hermann_mauguin_u": "P4mm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4 b m", "number": 100, "schoenflies": "C4v^2", "hall": " P 4 -2ab", "hermann_mauguin": "P 4 b m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "short_h_m": "P4bm", "hermann_mauguin_u": "P4bm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"], "universal_h_m": "P 42 c m", "number": 101, "schoenflies": "C4v^3", "hall": " P 4c -2c", "hermann_mauguin": "P 42 c m", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"], "short_h_m": "P4_2cm", "hermann_mauguin_u": "P4_2cm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "universal_h_m": "P 42 n m", "number": 102, "schoenflies": "C4v^4", "hall": " P 4n -2n", "hermann_mauguin": "P 42 n m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "short_h_m": "P4_2nm", "hermann_mauguin_u": "P4_2nm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "universal_h_m": "P 4 c c", "number": 103, "schoenflies": "C4v^5", "hall": " P 4 -2c", "hermann_mauguin": "P 4 c c", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "short_h_m": "P4cc", "hermann_mauguin_u": "P4cc", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4 n c", "number": 104, "schoenflies": "C4v^6", "hall": " P 4 -2n", "hermann_mauguin": "P 4 n c", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4nc", "hermann_mauguin_u": "P4nc", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"], "universal_h_m": "P 42 m c", "number": 105, "schoenflies": "C4v^7", "hall": " P 4c -2", "hermann_mauguin": "P 42 m c", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"], "short_h_m": "P4_2mc", "hermann_mauguin_u": "P4_2mc", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 42 b c", "number": 106, "schoenflies": "C4v^8", "hall": " P 4c -2ab", "hermann_mauguin": "P 42 b c", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4_2bc", "hermann_mauguin_u": "P4_2bc", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4 m m", "number": 107, "schoenflies": "C4v^9", "hall": " I 4 -2", "hermann_mauguin": "I 4 m m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "I4mm", "hermann_mauguin_u": "I4mm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,z+1", "-y+1/2,-x+1/2,z+1", "x+1/2,-y+1/2,z+1", "y+1/2,x+1/2,z+1"], "universal_h_m": "I 4 c m", "number": 108, "schoenflies": "C4v^10", "hall": " I 4 -2c", "hermann_mauguin": "I 4 c m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "short_h_m": "I4cm", "hermann_mauguin_u": "I4cm", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z", "-y,-x+1/2,z+1/4", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+3/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1,z+3/4", "x+1,-y+1,z+1", "y+1,x+1/2,z+5/4"], "universal_h_m": "I 41 m d", "number": 109, "schoenflies": "C4v^11", "hall": " I 4bw -2", "hermann_mauguin": "I 41 m d", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z", "-y,-x+1/2,z+1/4", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+3/4"], "short_h_m": "I4_1md", "hermann_mauguin_u": "I4_1md", "point_group": "4mm"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z+1/2", "-y,-x+1/2,z+3/4", "x+1/2,-y+1/2,z", "y+1/2,x,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "-x+1/2,y+1/2,z+1", "-y+1/2,-x+1,z+5/4", "x+1,-y+1,z+1/2", "y+1,x+1/2,z+3/4"], "universal_h_m": "I 41 c d", "number": 110, "schoenflies": "C4v^12", "hall": " I 4bw -2c", "hermann_mauguin": "I 41 c d", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "-x,y,z+1/2", "-y,-x+1/2,z+3/4", "x+1/2,-y+1/2,z", "y+1/2,x,z+1/4"], "short_h_m": "I4_1cd", "hermann_mauguin_u": "I4_1cd", "point_group": "4mm"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"], "universal_h_m": "P -4 2 m", "number": 111, "schoenflies": "D2d^1", "hall": " P -4 2", "hermann_mauguin": "P -4 2 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"], "short_h_m": "P-42m", "hermann_mauguin_u": "P-42m", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z+1/2", "-y,-x,z+1/2", "-x,y,-z+1/2", "y,x,z+1/2"], "universal_h_m": "P -4 2 c", "number": 112, "schoenflies": "D2d^2", "hall": " P -4 2c", "hermann_mauguin": "P -4 2 c", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z+1/2", "-y,-x,z+1/2", "-x,y,-z+1/2", "y,x,z+1/2"], "short_h_m": "P-42c", "hermann_mauguin_u": "P-42c", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z"], "universal_h_m": "P -4 21 m", "number": 113, "schoenflies": "D2d^3", "hall": " P -4 2ab", "hermann_mauguin": "P -4 21 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z"], "short_h_m": "P-42_1m", "hermann_mauguin_u": "P-42_1m", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P -4 21 c", "number": 114, "schoenflies": "D2d^4", "hall": " P -4 2n", "hermann_mauguin": "P -4 21 c", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P-42_1c", "hermann_mauguin_u": "P-42_1c", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"], "universal_h_m": "P -4 m 2", "number": 115, "schoenflies": "D2d^5", "hall": " P -4 -2", "hermann_mauguin": "P -4 m 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"], "short_h_m": "P-4m2", "hermann_mauguin_u": "P-4m2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"], "universal_h_m": "P -4 c 2", "number": 116, "schoenflies": "D2d^6", "hall": " P -4 -2c", "hermann_mauguin": "P -4 c 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"], "short_h_m": "P-4c2", "hermann_mauguin_u": "P-4c2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z", "y+1/2,x+1/2,-z", "x+1/2,-y+1/2,z", "-y+1/2,-x+1/2,-z"], "universal_h_m": "P -4 b 2", "number": 117, "schoenflies": "D2d^7", "hall": " P -4 -2ab", "hermann_mauguin": "P -4 b 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z", "y+1/2,x+1/2,-z", "x+1/2,-y+1/2,z", "-y+1/2,-x+1/2,-z"], "short_h_m": "P-4b2", "hermann_mauguin_u": "P-4b2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "P -4 n 2", "number": 118, "schoenflies": "D2d^8", "hall": " P -4 -2n", "hermann_mauguin": "P -4 n 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "short_h_m": "P-4n2", "hermann_mauguin_u": "P-4n2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2"], "universal_h_m": "I -4 m 2", "number": 119, "schoenflies": "D2d^9", "hall": " I -4 -2", "hermann_mauguin": "I -4 m 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z", "y,x,-z", "x,-y,z", "-y,-x,-z"], "short_h_m": "I-4m2", "hermann_mauguin_u": "I-4m2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1", "y+1/2,x+1/2,-z+1", "x+1/2,-y+1/2,z+1", "-y+1/2,-x+1/2,-z+1"], "universal_h_m": "I -4 c 2", "number": 120, "schoenflies": "D2d^10", "hall": " I -4 -2c", "hermann_mauguin": "I -4 c 2", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "-x,y,z+1/2", "y,x,-z+1/2", "x,-y,z+1/2", "-y,-x,-z+1/2"], "short_h_m": "I-4c2", "hermann_mauguin_u": "I-4c2", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I -4 2 m", "number": 121, "schoenflies": "D2d^11", "hall": " I -4 2", "hermann_mauguin": "I -4 2 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z"], "short_h_m": "I-42m", "hermann_mauguin_u": "I-42m", "point_group": "-42m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y+1/2,-z+1/4", "-y+1/2,-x,z+3/4", "-x,y+1/2,-z+1/4", "y+1/2,x,z+3/4", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1,-z+3/4", "-y+1,-x+1/2,z+5/4", "-x+1/2,y+1,-z+3/4", "y+1,x+1/2,z+5/4"], "universal_h_m": "I -4 2 d", "number": 122, "schoenflies": "D2d^12", "hall": " I -4 2bw", "hermann_mauguin": "I -4 2 d", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y+1/2,-z+1/4", "-y+1/2,-x,z+3/4", "-x,y+1/2,-z+1/4", "y+1/2,x,z+3/4"], "short_h_m": "I-42d", "hermann_mauguin_u": "I-42d", "point_group": "-42m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "universal_h_m": "P 4/m m m", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2", "hermann_mauguin": "P 4/m m m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "P4/mmm", "hermann_mauguin_u": "P4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"], "universal_h_m": "P 4/m c c", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c", "hermann_mauguin": "P 4/m c c", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"], "short_h_m": "P4/mcc", "hermann_mauguin_u": "P4/mcc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4/n b m :1", "number": 125, "schoenflies": "D4h^3", "hall": " P 4 2 -1ab", "hermann_mauguin": "P 4/n b m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "short_h_m": "P4/nbm", "hermann_mauguin_u": "P4/nbm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z", "-y,-x,z", "x-1/2,-y,z", "y-1/2,x-1/2,z"], "universal_h_m": "P 4/n b m :2", "number": 125, "schoenflies": "D4h^3", "hall": "-P 4a 2b", "hermann_mauguin": "P 4/n b m", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z", "-y,-x,z", "x-1/2,-y,z", "y-1/2,x-1/2,z"], "short_h_m": "P4/nbm", "hermann_mauguin_u": "P4/nbm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4/n n c :1", "number": 126, "schoenflies": "D4h^4", "hall": " P 4 2 -1n", "hermann_mauguin": "P 4/n n c", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4/nnc", "hermann_mauguin_u": "P4/nnc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 4/n n c :2", "number": 126, "schoenflies": "D4h^4", "hall": "-P 4a 2bc", "hermann_mauguin": "P 4/n n c", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2"], "short_h_m": "P4/nnc", "hermann_mauguin_u": "P4/nnc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z"], "universal_h_m": "P 4/m b m", "number": 127, "schoenflies": "D4h^5", "hall": "-P 4 2ab", "hermann_mauguin": "P 4/m b m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z"], "short_h_m": "P4/mbm", "hermann_mauguin_u": "P4/mbm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 4/m n c", "number": 128, "schoenflies": "D4h^6", "hall": "-P 4 2n", "hermann_mauguin": "P 4/m n c", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x-1/2,y-1/2,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z-1/2", "y-1/2,x-1/2,z-1/2"], "short_h_m": "P4/mnc", "hermann_mauguin_u": "P4/mnc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"], "universal_h_m": "P 4/n m m :1", "number": 129, "schoenflies": "D4h^7", "hall": " P 4ab 2ab -1ab", "hermann_mauguin": "P 4/n m m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"], "short_h_m": "P4/nmm", "hermann_mauguin_u": "P4/nmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z", "-y-1/2,-x-1/2,z", "x,-y-1/2,z", "y,x,z"], "universal_h_m": "P 4/n m m :2", "number": 129, "schoenflies": "D4h^7", "hall": "-P 4a 2a", "hermann_mauguin": "P 4/n m m", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z", "-y-1/2,-x-1/2,z", "x,-y-1/2,z", "y,x,z"], "short_h_m": "P4/nmm", "hermann_mauguin_u": "P4/nmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z-1/2", "-y+1/2,-x+1/2,z-1/2", "x,-y,z-1/2", "y+1/2,x+1/2,z-1/2"], "universal_h_m": "P 4/n c c :1", "number": 130, "schoenflies": "D4h^8", "hall": " P 4ab 2n -1ab", "hermann_mauguin": "P 4/n c c", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z-1/2", "-y+1/2,-x+1/2,z-1/2", "x,-y,z-1/2", "y+1/2,x+1/2,z-1/2"], "short_h_m": "P4/ncc", "hermann_mauguin_u": "P4/ncc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z-1/2", "y,x,z-1/2"], "universal_h_m": "P 4/n c c :2", "number": 130, "schoenflies": "D4h^8", "hall": "-P 4a 2ac", "hermann_mauguin": "P 4/n c c", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z-1/2", "y,x,z-1/2"], "short_h_m": "P4/ncc", "hermann_mauguin_u": "P4/ncc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z", "-y,-x,z-1/2", "x,-y,z", "y,x,z-1/2"], "universal_h_m": "P 42/m m c", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2", "hermann_mauguin": "P 42/m m c", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z", "-y,-x,z-1/2", "x,-y,z", "y,x,z-1/2"], "short_h_m": "P4_2/mmc", "hermann_mauguin_u": "P4_2/mmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z-1/2", "-y,-x,z", "x,-y,z-1/2", "y,x,z"], "universal_h_m": "P 42/m c m", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c", "hermann_mauguin": "P 42/m c m", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x,y,z-1/2", "-y,-x,z", "x,-y,z-1/2", "y,x,z"], "short_h_m": "P4_2/mcm", "hermann_mauguin_u": "P4_2/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"], "universal_h_m": "P 42/n b c :1", "number": 133, "schoenflies": "D4h^11", "hall": " P 4n 2c -1n", "hermann_mauguin": "P 42/n b c", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"], "short_h_m": "P4_2/nbc", "hermann_mauguin_u": "P4_2/nbc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z", "-y,-x,z-1/2", "x-1/2,-y,z", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 42/n b c :2", "number": 133, "schoenflies": "D4h^11", "hall": "-P 4ac 2b", "hermann_mauguin": "P 42/n b c", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z", "-y,-x,z-1/2", "x-1/2,-y,z", "y-1/2,x-1/2,z-1/2"], "short_h_m": "P4_2/nbc", "hermann_mauguin_u": "P4_2/nbc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "universal_h_m": "P 42/n n m :1", "number": 134, "schoenflies": "D4h^12", "hall": " P 4n 2 -1n", "hermann_mauguin": "P 42/n n m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "short_h_m": "P4_2/nnm", "hermann_mauguin_u": "P4_2/nnm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z"], "universal_h_m": "P 42/n n m :2", "number": 134, "schoenflies": "D4h^12", "hall": "-P 4ac 2bc", "hermann_mauguin": "P 42/n n m", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z"], "short_h_m": "P4_2/nnm", "hermann_mauguin_u": "P4_2/nnm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z-1/2"], "universal_h_m": "P 42/m b c", "number": 135, "schoenflies": "D4h^13", "hall": "-P 4c 2ab", "hermann_mauguin": "P 42/m b c", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x,-z-1/2", "x,y,-z", "-y,x,-z-1/2", "-x-1/2,y-1/2,z", "-y-1/2,-x-1/2,z-1/2", "x-1/2,-y-1/2,z", "y-1/2,x-1/2,z-1/2"], "short_h_m": "P4_2/mbc", "hermann_mauguin_u": "P4_2/mbc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y-1/2,z-1/2", "y,x,z"], "universal_h_m": "P 42/m n m", "number": 136, "schoenflies": "D4h^14", "hall": "-P 4n 2n", "hermann_mauguin": "P 42/m n m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x-1/2,y-1/2,z-1/2", "-y,-x,z", "x-1/2,-y-1/2,z-1/2", "y,x,z"], "short_h_m": "P4_2/mnm", "hermann_mauguin_u": "P4_2/mnm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y,z", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 42/n m c :1", "number": 137, "schoenflies": "D4h^15", "hall": " P 4n 2n -1n", "hermann_mauguin": "P 42/n m c", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y,z", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4_2/nmc", "hermann_mauguin_u": "P4_2/nmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z", "y,x,z-1/2"], "universal_h_m": "P 42/n m c :2", "number": 137, "schoenflies": "D4h^15", "hall": "-P 4ac 2a", "hermann_mauguin": "P 42/n m c", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y-1/2,z", "y,x,z-1/2"], "short_h_m": "P4_2/nmc", "hermann_mauguin_u": "P4_2/nmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y+1/2,-z", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y,z+1/2", "y+1/2,x+1/2,z"], "universal_h_m": "P 42/n c m :1", "number": 138, "schoenflies": "D4h^16", "hall": " P 4n 2ab -1n", "hermann_mauguin": "P 42/n c m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y+1/2,-z", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y,z+1/2", "y+1/2,x+1/2,z"], "short_h_m": "P4_2/ncm", "hermann_mauguin_u": "P4_2/ncm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z", "x,-y-1/2,z-1/2", "y,x,z"], "universal_h_m": "P 42/n c m :2", "number": 138, "schoenflies": "D4h^16", "hall": "-P 4ac 2ac", "hermann_mauguin": "P 42/n c m", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y-1/2,-x,-z-1/2", "x-1/2,y-1/2,-z", "-y,x-1/2,-z-1/2", "-x-1/2,y,z-1/2", "-y-1/2,-x-1/2,z", "x,-y-1/2,z-1/2", "y,x,z"], "short_h_m": "P4_2/ncm", "hermann_mauguin_u": "P4_2/ncm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4/m m m", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2", "hermann_mauguin": "I 4/m m m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1", "y+1/2,x+1/2,-z+1", "-x+1/2,y+1/2,-z+1", "-y+1/2,-x+1/2,-z+1", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c", "hermann_mauguin": "I 4/m c m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z-1/2", "-y,-x,z-1/2", "x,-y,z-1/2", "y,x,z-1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x,y,z", "-y-1/2,-x,z-1/4", "x-1/2,-y+1/2,z-1/2", "y,x+1/2,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1/2,-y+1,-z+3/4", "y+1,x+1,-z+1", "-x+1,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/4", "x,-y+1,z", "y+1/2,x+1,z+3/4"], "universal_h_m": "I 41/a m d :1", "number": 141, "schoenflies": "D4h^19", "hall": " I 4bw 2bw -1bw", "hermann_mauguin": "I 41/a m d", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x,-y+1/2,-z+1/4", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+3/4", "-y,-x,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x,y,z", "-y-1/2,-x,z-1/4", "x-1/2,-y+1/2,z-1/2", "y,x+1/2,z+1/4"], "short_h_m": "I4_1/amd", "hermann_mauguin_u": "I4_1/amd", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+3/4,-z+1/4", "-x+1/2,y,-z+1/2", "-y+1/4,-x+1/4,-z+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z", "-y-1/4,-x-3/4,z-1/4", "x-1/2,-y,z-1/2", "y-1/4,x-1/4,z-3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1/2", "y+3/4,x+5/4,-z+3/4", "-x+1,y+1/2,-z+1", "-y+3/4,-x+3/4,-z+5/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z+1/2", "-y+1/4,-x-1/4,z+1/4", "x,-y+1/2,z", "y+1/4,x+1/4,z-1/4"], "universal_h_m": "I 41/a m d :2", "number": 141, "schoenflies": "D4h^19", "hall": "-I 4bd 2", "hermann_mauguin": "I 41/a m d", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+3/4,-z+1/4", "-x+1/2,y,-z+1/2", "-y+1/4,-x+1/4,-z+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z", "-y-1/4,-x-3/4,z-1/4", "x-1/2,-y,z-1/2", "y-1/4,x-1/4,z-3/4"], "short_h_m": "I4_1/amd", "hermann_mauguin_u": "I4_1/amd", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,-y,-z+1/4", "y,x,-z+1/2", "-x,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x-1/2,y+1/2,z", "-y,-x+1/2,z-1/4", "x,-y,z-1/2", "y-1/2,x,z+1/4", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1,z+3/4", "-x+1,-y+1,z+1", "y+1,-x+1/2,z+5/4", "x+1,-y+1/2,-z+3/4", "y+1/2,x+1/2,-z+1", "-x+1/2,y+1,-z+5/4", "-y+1,-x+1,-z+1/2", "-x+1/2,-y+1,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/4", "-y,x+1,-z", "-x,y+1,z+1/2", "-y+1/2,-x+1,z+1/4", "x+1/2,-y+1/2,z", "y,x+1/2,z+3/4"], "universal_h_m": "I 41/a c d :1", "number": 142, "schoenflies": "D4h^20", "hall": " I 4bw 2aw -1bw", "hermann_mauguin": "I 41/a c d", "ncsym": ["x,y,z", "-y,x+1/2,z+1/4", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x,z+3/4", "x+1/2,-y,-z+1/4", "y,x,-z+1/2", "-x,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "-x,-y+1/2,-z+1/4", "y,-x,-z", "x-1/2,y,-z-1/4", "-y-1/2,x+1/2,-z-1/2", "-x-1/2,y+1/2,z", "-y,-x+1/2,z-1/4", "x,-y,z-1/2", "y-1/2,x,z+1/4"], "short_h_m": "I4_1/acd", "hermann_mauguin_u": "I4_1/acd", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z", "-y+1/4,-x-1/4,z-1/4", "x,-y+1/2,z+1/2", "y+1/4,x+1/4,z+1/4"], "universal_h_m": "I 41/a c d :2", "number": 142, "schoenflies": "D4h^20", "hall": "-I 4bd 2c", "hermann_mauguin": "I 41/a c d", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4"], "short_h_m": "I4_1/acd", "hermann_mauguin_u": "I4_1/acd", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"], "universal_h_m": "P 3", "number": 143, "schoenflies": "C3^1", "hall": " P 3", "hermann_mauguin": "P 3", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"], "short_h_m": "P3", "hermann_mauguin_u": "P3", "point_group": "3"}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3"], "universal_h_m": "P 31", "number": 144, "schoenflies": "C3^2", "hall": " P 31", "hermann_mauguin": "P 31", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3"], "short_h_m": "P3_1", "hermann_mauguin_u": "P3_1", "point_group": "3"}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3"], "universal_h_m": "P 32", "number": 145, "schoenflies": "C3^3", "hall": " P 32", "hermann_mauguin": "P 32", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3"], "short_h_m": "P3_2", "hermann_mauguin_u": "P3_2", "point_group": "3"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3"], "universal_h_m": "R 3 :H", "number": 146, "schoenflies": "C3^4", "hall": " R 3", "hermann_mauguin": "R 3", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z"], "short_h_m": "R3", "hermann_mauguin_u": "R3", "point_group": "3"}, {"symops": ["x,y,z", "z,x,y", "y,z,x"], "universal_h_m": "R 3 :R", "number": 146, "schoenflies": "C3^4", "hall": " P 3*", "hermann_mauguin": "R 3", "ncsym": ["x,y,z", "z,x,y", "y,z,x"], "short_h_m": "R3", "hermann_mauguin_u": "R3", "point_group": "3"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"], "universal_h_m": "P -3", "number": 147, "schoenflies": "C3i^1", "hall": "-P 3", "hermann_mauguin": "P -3", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"], "short_h_m": "P-3", "hermann_mauguin_u": "P-3", "point_group": "-3"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3"], "universal_h_m": "R -3 :H", "number": 148, "schoenflies": "C3i^2", "hall": "-R 3", "hermann_mauguin": "R -3", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z"], "short_h_m": "R-3", "hermann_mauguin_u": "R-3", "point_group": "-3"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x"], "universal_h_m": "R -3 :R", "number": 148, "schoenflies": "C3i^2", "hall": "-P 3*", "hermann_mauguin": "R -3", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x"], "short_h_m": "R-3", "hermann_mauguin_u": "R-3", "point_group": "-3"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z"], "universal_h_m": "P 3 1 2", "number": 149, "schoenflies": "D3^1", "hall": " P 3 2", "hermann_mauguin": "P 3 1 2", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z"], "short_h_m": "P32", "hermann_mauguin_u": "P312", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"], "universal_h_m": "P 3 2 1", "number": 150, "schoenflies": "D3^2", "hall": " P 3 2\"", "hermann_mauguin": "P 3 2 1", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"], "short_h_m": "P32", "hermann_mauguin_u": "P321", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "-y,-x,-z+2/3", "x,x-y,-z", "-x+y,y,-z+1/3"], "universal_h_m": "P 31 1 2", "number": 151, "schoenflies": "D3^3", "hall": " P 31 2 (0 0 4)", "hermann_mauguin": "P 31 1 2", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "-y,-x,-z+2/3", "x,x-y,-z", "-x+y,y,-z+1/3"], "short_h_m": "P3_12", "hermann_mauguin_u": "P3_112", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "y,x,-z", "-x,-x+y,-z+1/3", "x-y,-y,-z+2/3"], "universal_h_m": "P 31 2 1", "number": 152, "schoenflies": "D3^4", "hall": " P 31 2\"", "hermann_mauguin": "P 31 2 1", "ncsym": ["x,y,z", "-y,x-y,z+1/3", "-x+y,-x,z+2/3", "y,x,-z", "-x,-x+y,-z+1/3", "x-y,-y,-z+2/3"], "short_h_m": "P3_12", "hermann_mauguin_u": "P3_121", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "-y,-x,-z+1/3", "x,x-y,-z", "-x+y,y,-z+2/3"], "universal_h_m": "P 32 1 2", "number": 153, "schoenflies": "D3^5", "hall": " P 32 2 (0 0 2)", "hermann_mauguin": "P 32 1 2", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "-y,-x,-z+1/3", "x,x-y,-z", "-x+y,y,-z+2/3"], "short_h_m": "P3_22", "hermann_mauguin_u": "P3_212", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "y,x,-z", "-x,-x+y,-z+2/3", "x-y,-y,-z+1/3"], "universal_h_m": "P 32 2 1", "number": 154, "schoenflies": "D3^6", "hall": " P 32 2\"", "hermann_mauguin": "P 32 2 1", "ncsym": ["x,y,z", "-y,x-y,z+2/3", "-x+y,-x,z+1/3", "y,x,-z", "-x,-x+y,-z+2/3", "x-y,-y,-z+1/3"], "short_h_m": "P3_22", "hermann_mauguin_u": "P3_221", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+1/3", "-x+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,-y+1/3,-z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+2/3", "-x+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,-y+2/3,-z+2/3"], "universal_h_m": "R 3 2 :H", "number": 155, "schoenflies": "D3^7", "hall": " R 3 2\"", "hermann_mauguin": "R 3 2", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z"], "short_h_m": "R32", "hermann_mauguin_u": "R32", "point_group": "32"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y"], "universal_h_m": "R 3 2 :R", "number": 155, "schoenflies": "D3^7", "hall": " P 3* 2", "hermann_mauguin": "R 3 2", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y"], "short_h_m": "R32", "hermann_mauguin_u": "R32", "point_group": "32"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "universal_h_m": "P 3 m 1", "number": 156, "schoenflies": "C3v^1", "hall": " P 3 -2\"", "hermann_mauguin": "P 3 m 1", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "short_h_m": "P3m", "hermann_mauguin_u": "P3m1", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "universal_h_m": "P 3 1 m", "number": 157, "schoenflies": "C3v^2", "hall": " P 3 -2", "hermann_mauguin": "P 3 1 m", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "short_h_m": "P3m", "hermann_mauguin_u": "P31m", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"], "universal_h_m": "P 3 c 1", "number": 158, "schoenflies": "C3v^3", "hall": " P 3 -2\"c", "hermann_mauguin": "P 3 c 1", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"], "short_h_m": "P3c", "hermann_mauguin_u": "P3c1", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z+1/2", "-x,-x+y,z+1/2", "x-y,-y,z+1/2"], "universal_h_m": "P 3 1 c", "number": 159, "schoenflies": "C3v^4", "hall": " P 3 -2c", "hermann_mauguin": "P 3 1 c", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,z+1/2", "-x,-x+y,z+1/2", "x-y,-y,z+1/2"], "short_h_m": "P3c", "hermann_mauguin_u": "P31c", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-y+2/3,-x+1/3,z+1/3", "x+2/3,x-y+1/3,z+1/3", "-x+y+2/3,y+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-y+1/3,-x+2/3,z+2/3", "x+1/3,x-y+2/3,z+2/3", "-x+y+1/3,y+2/3,z+2/3"], "universal_h_m": "R 3 m :H", "number": 160, "schoenflies": "C3v^5", "hall": " R 3 -2\"", "hermann_mauguin": "R 3 m", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "short_h_m": "R3m", "hermann_mauguin_u": "R3m", "point_group": "3m"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "y,x,z", "z,y,x", "x,z,y"], "universal_h_m": "R 3 m :R", "number": 160, "schoenflies": "C3v^5", "hall": " P 3* -2", "hermann_mauguin": "R 3 m", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "y,x,z", "z,y,x", "x,z,y"], "short_h_m": "R3m", "hermann_mauguin_u": "R3m", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "-y+2/3,-x+1/3,z+5/6", "x+2/3,x-y+1/3,z+5/6", "-x+y+2/3,y+1/3,z+5/6", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "-y+1/3,-x+2/3,z+7/6", "x+1/3,x-y+2/3,z+7/6", "-x+y+1/3,y+2/3,z+7/6"], "universal_h_m": "R 3 c :H", "number": 161, "schoenflies": "C3v^6", "hall": " R 3 -2\"c", "hermann_mauguin": "R 3 c", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,z+1/2", "x,x-y,z+1/2", "-x+y,y,z+1/2"], "short_h_m": "R3c", "hermann_mauguin_u": "R3c", "point_group": "3m"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "y+1/2,x+1/2,z+1/2", "z+1/2,y+1/2,x+1/2", "x+1/2,z+1/2,y+1/2"], "universal_h_m": "R 3 c :R", "number": 161, "schoenflies": "C3v^6", "hall": " P 3* -2n", "hermann_mauguin": "R 3 c", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "y+1/2,x+1/2,z+1/2", "z+1/2,y+1/2,x+1/2", "x+1/2,z+1/2,y+1/2"], "short_h_m": "R3c", "hermann_mauguin_u": "R3c", "point_group": "3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "universal_h_m": "P -3 1 m", "number": 162, "schoenflies": "D3d^1", "hall": "-P 3 2", "hermann_mauguin": "P -3 1 m", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z", "x,x-y,-z", "-x+y,y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z", "-x,-x+y,z", "x-y,-y,z"], "short_h_m": "P-3m", "hermann_mauguin_u": "P-31m", "point_group": "-3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z+1/2", "x,x-y,-z+1/2", "-x+y,y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z-1/2", "-x,-x+y,z-1/2", "x-y,-y,z-1/2"], "universal_h_m": "P -3 1 c", "number": 163, "schoenflies": "D3d^2", "hall": "-P 3 2c", "hermann_mauguin": "P -3 1 c", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "-y,-x,-z+1/2", "x,x-y,-z+1/2", "-x+y,y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "y,x,z-1/2", "-x,-x+y,z-1/2", "x-y,-y,z-1/2"], "short_h_m": "P-3c", "hermann_mauguin_u": "P-31c", "point_group": "-3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "universal_h_m": "P -3 m 1", "number": 164, "schoenflies": "D3d^3", "hall": "-P 3 2\"", "hermann_mauguin": "P -3 m 1", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "short_h_m": "P-3m", "hermann_mauguin_u": "P-3m1", "point_group": "-3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"], "universal_h_m": "P -3 c 1", "number": 165, "schoenflies": "D3d^4", "hall": "-P 3 2\"c", "hermann_mauguin": "P -3 c 1", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"], "short_h_m": "P-3c", "hermann_mauguin_u": "P-3c1", "point_group": "-3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+1/3", "-x+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,-y+1/3,-z+1/3", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "-y+2/3,-x+1/3,z+1/3", "x+2/3,x-y+1/3,z+1/3", "-x+y+2/3,y+1/3,z+1/3", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+2/3", "-x+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,-y+2/3,-z+2/3", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3", "-y+1/3,-x+2/3,z+2/3", "x+1/3,x-y+2/3,z+2/3", "-x+y+1/3,y+2/3,z+2/3"], "universal_h_m": "R -3 m :H", "number": 166, "schoenflies": "D3d^5", "hall": "-R 3 2\"", "hermann_mauguin": "R -3 m", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z", "-x,-x+y,-z", "x-y,-y,-z", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z", "x,x-y,z", "-x+y,y,z"], "short_h_m": "R-3m", "hermann_mauguin_u": "R-3m", "point_group": "-3m"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y,x,z", "z,y,x", "x,z,y"], "universal_h_m": "R -3 m :R", "number": 166, "schoenflies": "D3d^5", "hall": "-P 3* 2", "hermann_mauguin": "R -3 m", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y,-x,-z", "-z,-y,-x", "-x,-z,-y", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y,x,z", "z,y,x", "x,z,y"], "short_h_m": "R-3m", "hermann_mauguin_u": "R-3m", "point_group": "-3m"}, {"symops": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2", "x+2/3,y+1/3,z+1/3", "-y+2/3,x-y+1/3,z+1/3", "-x+y+2/3,-x+1/3,z+1/3", "y+2/3,x+1/3,-z+5/6", "-x+2/3,-x+y+1/3,-z+5/6", "x-y+2/3,-y+1/3,-z+5/6", "-x+2/3,-y+1/3,-z+1/3", "y+2/3,-x+y+1/3,-z+1/3", "x-y+2/3,x+1/3,-z+1/3", "-y+2/3,-x+1/3,z-1/6", "x+2/3,x-y+1/3,z-1/6", "-x+y+2/3,y+1/3,z-1/6", "x+1/3,y+2/3,z+2/3", "-y+1/3,x-y+2/3,z+2/3", "-x+y+1/3,-x+2/3,z+2/3", "y+1/3,x+2/3,-z+7/6", "-x+1/3,-x+y+2/3,-z+7/6", "x-y+1/3,-y+2/3,-z+7/6", "-x+1/3,-y+2/3,-z+2/3", "y+1/3,-x+y+2/3,-z+2/3", "x-y+1/3,x+2/3,-z+2/3", "-y+1/3,-x+2/3,z+1/6", "x+1/3,x-y+2/3,z+1/6", "-x+y+1/3,y+2/3,z+1/6"], "universal_h_m": "R -3 c :H", "number": 167, "schoenflies": "D3d^6", "hall": "-R 3 2\"c", "hermann_mauguin": "R -3 c", "ncsym": ["x,y,z", "-y,x-y,z", "-x+y,-x,z", "y,x,-z+1/2", "-x,-x+y,-z+1/2", "x-y,-y,-z+1/2", "-x,-y,-z", "y,-x+y,-z", "x-y,x,-z", "-y,-x,z-1/2", "x,x-y,z-1/2", "-x+y,y,z-1/2"], "short_h_m": "R-3c", "hermann_mauguin_u": "R-3c", "point_group": "-3m"}, {"symops": ["x,y,z", "z,x,y", "y,z,x", "-y+1/2,-x+1/2,-z+1/2", "-z+1/2,-y+1/2,-x+1/2", "-x+1/2,-z+1/2,-y+1/2", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y-1/2,x-1/2,z-1/2", "z-1/2,y-1/2,x-1/2", "x-1/2,z-1/2,y-1/2"], "universal_h_m": "R -3 c :R", "number": 167, "schoenflies": "D3d^6", "hall": "-P 3* 2n", "hermann_mauguin": "R -3 c", "ncsym": ["x,y,z", "z,x,y", "y,z,x", "-y+1/2,-x+1/2,-z+1/2", "-z+1/2,-y+1/2,-x+1/2", "-x+1/2,-z+1/2,-y+1/2", "-x,-y,-z", "-z,-x,-y", "-y,-z,-x", "y-1/2,x-1/2,z-1/2", "z-1/2,y-1/2,x-1/2", "x-1/2,z-1/2,y-1/2"], "short_h_m": "R-3c", "hermann_mauguin_u": "R-3c", "point_group": "-3m"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z"], "universal_h_m": "P 6", "number": 168, "schoenflies": "C6^1", "hall": " P 6", "hermann_mauguin": "P 6", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z"], "short_h_m": "P6", "hermann_mauguin_u": "P6", "point_group": "6"}, {"symops": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6"], "universal_h_m": "P 61", "number": 169, "schoenflies": "C6^2", "hall": " P 61", "hermann_mauguin": "P 61", "ncsym": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6"], "short_h_m": "P6_1", "hermann_mauguin_u": "P6_1", "point_group": "6"}, {"symops": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6"], "universal_h_m": "P 65", "number": 170, "schoenflies": "C6^3", "hall": " P 65", "hermann_mauguin": "P 65", "ncsym": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6"], "short_h_m": "P6_5", "hermann_mauguin_u": "P6_5", "point_group": "6"}, {"symops": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3"], "universal_h_m": "P 62", "number": 171, "schoenflies": "C6^4", "hall": " P 62", "hermann_mauguin": "P 62", "ncsym": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3"], "short_h_m": "P6_2", "hermann_mauguin_u": "P6_2", "point_group": "6"}, {"symops": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3"], "universal_h_m": "P 64", "number": 172, "schoenflies": "C6^5", "hall": " P 64", "hermann_mauguin": "P 64", "ncsym": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3"], "short_h_m": "P6_4", "hermann_mauguin_u": "P6_4", "point_group": "6"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2"], "universal_h_m": "P 63", "number": 173, "schoenflies": "C6^6", "hall": " P 6c", "hermann_mauguin": "P 63", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2"], "short_h_m": "P6_3", "hermann_mauguin_u": "P6_3", "point_group": "6"}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z"], "universal_h_m": "P -6", "number": 174, "schoenflies": "C3h^1", "hall": " P -6", "hermann_mauguin": "P -6", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z"], "short_h_m": "P-6", "hermann_mauguin_u": "P-6", "point_group": "-6"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"], "universal_h_m": "P 6/m", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6", "hermann_mauguin": "P 6/m", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"], "short_h_m": "P6/m", "hermann_mauguin_u": "P6/m", "point_group": "6/m"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2"], "universal_h_m": "P 63/m", "number": 176, "schoenflies": "C6h^2", "hall": "-P 6c", "hermann_mauguin": "P 63/m", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2"], "short_h_m": "P6_3/m", "hermann_mauguin_u": "P6_3/m", "point_group": "6/m"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z"], "universal_h_m": "P 6 2 2", "number": 177, "schoenflies": "D6^1", "hall": " P 6 2", "hermann_mauguin": "P 6 2 2", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z"], "short_h_m": "P622", "hermann_mauguin_u": "P622", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6", "-y,-x,-z+5/6", "x-y,-y,-z", "x,x-y,-z+1/6", "y,x,-z+1/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+2/3"], "universal_h_m": "P 61 2 2", "number": 178, "schoenflies": "D6^2", "hall": " P 61 2 (0 0 5)", "hermann_mauguin": "P 61 2 2", "ncsym": ["x,y,z", "x-y,x,z+1/6", "-y,x-y,z+1/3", "-x,-y,z+1/2", "-x+y,-x,z+2/3", "y,-x+y,z+5/6", "-y,-x,-z+5/6", "x-y,-y,-z", "x,x-y,-z+1/6", "y,x,-z+1/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+2/3"], "short_h_m": "P6_122", "hermann_mauguin_u": "P6_122", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6", "-y,-x,-z+1/6", "x-y,-y,-z", "x,x-y,-z+5/6", "y,x,-z+2/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/3"], "universal_h_m": "P 65 2 2", "number": 179, "schoenflies": "D6^3", "hall": " P 65 2 (0 0 1)", "hermann_mauguin": "P 65 2 2", "ncsym": ["x,y,z", "x-y,x,z+5/6", "-y,x-y,z+2/3", "-x,-y,z+1/2", "-x+y,-x,z+1/3", "y,-x+y,z+1/6", "-y,-x,-z+1/6", "x-y,-y,-z", "x,x-y,-z+5/6", "y,x,-z+2/3", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/3"], "short_h_m": "P6_522", "hermann_mauguin_u": "P6_522", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3", "-y,-x,-z+2/3", "x-y,-y,-z", "x,x-y,-z+1/3", "y,x,-z+2/3", "-x+y,y,-z", "-x,-x+y,-z+1/3"], "universal_h_m": "P 62 2 2", "number": 180, "schoenflies": "D6^4", "hall": " P 62 2 (0 0 4)", "hermann_mauguin": "P 62 2 2", "ncsym": ["x,y,z", "x-y,x,z+1/3", "-y,x-y,z+2/3", "-x,-y,z", "-x+y,-x,z+1/3", "y,-x+y,z+2/3", "-y,-x,-z+2/3", "x-y,-y,-z", "x,x-y,-z+1/3", "y,x,-z+2/3", "-x+y,y,-z", "-x,-x+y,-z+1/3"], "short_h_m": "P6_222", "hermann_mauguin_u": "P6_222", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3", "-y,-x,-z+1/3", "x-y,-y,-z", "x,x-y,-z+2/3", "y,x,-z+1/3", "-x+y,y,-z", "-x,-x+y,-z+2/3"], "universal_h_m": "P 64 2 2", "number": 181, "schoenflies": "D6^5", "hall": " P 64 2 (0 0 2)", "hermann_mauguin": "P 64 2 2", "ncsym": ["x,y,z", "x-y,x,z+2/3", "-y,x-y,z+1/3", "-x,-y,z", "-x+y,-x,z+2/3", "y,-x+y,z+1/3", "-y,-x,-z+1/3", "x-y,-y,-z", "x,x-y,-z+2/3", "y,x,-z+1/3", "-x+y,y,-z", "-x,-x+y,-z+2/3"], "short_h_m": "P6_422", "hermann_mauguin_u": "P6_422", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z"], "universal_h_m": "P 63 2 2", "number": 182, "schoenflies": "D6^6", "hall": " P 6c 2c", "hermann_mauguin": "P 63 2 2", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z"], "short_h_m": "P6_322", "hermann_mauguin_u": "P6_322", "point_group": "622"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "universal_h_m": "P 6 m m", "number": 183, "schoenflies": "C6v^1", "hall": " P 6 -2", "hermann_mauguin": "P 6 m m", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "short_h_m": "P6mm", "hermann_mauguin_u": "P6mm", "point_group": "6mm"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"], "universal_h_m": "P 6 c c", "number": 184, "schoenflies": "C6v^2", "hall": " P 6 -2c", "hermann_mauguin": "P 6 c c", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"], "short_h_m": "P6cc", "hermann_mauguin_u": "P6cc", "point_group": "6mm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"], "universal_h_m": "P 63 c m", "number": 185, "schoenflies": "C6v^3", "hall": " P 6c -2", "hermann_mauguin": "P 63 c m", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"], "short_h_m": "P6_3cm", "hermann_mauguin_u": "P6_3cm", "point_group": "6mm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"], "universal_h_m": "P 63 m c", "number": 186, "schoenflies": "C6v^4", "hall": " P 6c -2c", "hermann_mauguin": "P 63 m c", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"], "short_h_m": "P6_3mc", "hermann_mauguin_u": "P6_3mc", "point_group": "6mm"}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "-y,-x,-z", "-x+y,y,z", "x,x-y,-z", "-y,-x,z", "-x+y,y,-z", "x,x-y,z"], "universal_h_m": "P -6 m 2", "number": 187, "schoenflies": "D3h^1", "hall": " P -6 2", "hermann_mauguin": "P -6 m 2", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "-y,-x,-z", "-x+y,y,z", "x,x-y,-z", "-y,-x,z", "-x+y,y,-z", "x,x-y,z"], "short_h_m": "P-6m2", "hermann_mauguin_u": "P-6m2", "point_group": "-6m2"}, {"symops": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "-y,-x,-z", "-x+y,y,z+1/2", "x,x-y,-z", "-y,-x,z+1/2", "-x+y,y,-z", "x,x-y,z+1/2"], "universal_h_m": "P -6 c 2", "number": 188, "schoenflies": "D3h^2", "hall": " P -6c 2", "hermann_mauguin": "P -6 c 2", "ncsym": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "-y,-x,-z", "-x+y,y,z+1/2", "x,x-y,-z", "-y,-x,z+1/2", "-x+y,y,-z", "x,x-y,z+1/2"], "short_h_m": "P-6c2", "hermann_mauguin_u": "P-6c2", "point_group": "-6m2"}, {"symops": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "y,x,z", "x-y,-y,-z", "-x,-x+y,z", "y,x,-z", "x-y,-y,z", "-x,-x+y,-z"], "universal_h_m": "P -6 2 m", "number": 189, "schoenflies": "D3h^3", "hall": " P -6 -2", "hermann_mauguin": "P -6 2 m", "ncsym": ["x,y,z", "-x+y,-x,-z", "-y,x-y,z", "x,y,-z", "-x+y,-x,z", "-y,x-y,-z", "y,x,z", "x-y,-y,-z", "-x,-x+y,z", "y,x,-z", "x-y,-y,z", "-x,-x+y,-z"], "short_h_m": "P-62m", "hermann_mauguin_u": "P-62m", "point_group": "-6m2"}, {"symops": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "y,x,z+1/2", "x-y,-y,-z", "-x,-x+y,z+1/2", "y,x,-z", "x-y,-y,z+1/2", "-x,-x+y,-z"], "universal_h_m": "P -6 2 c", "number": 190, "schoenflies": "D3h^4", "hall": " P -6c -2c", "hermann_mauguin": "P -6 2 c", "ncsym": ["x,y,z", "-x+y,-x,-z+1/2", "-y,x-y,z", "x,y,-z+1/2", "-x+y,-x,z", "-y,x-y,-z+1/2", "y,x,z+1/2", "x-y,-y,-z", "-x,-x+y,z+1/2", "y,x,-z", "x-y,-y,z+1/2", "-x,-x+y,-z"], "short_h_m": "P-62c", "hermann_mauguin_u": "P-62c", "point_group": "-6m2"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "universal_h_m": "P 6/m m m", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2", "hermann_mauguin": "P 6/m m m", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "short_h_m": "P6/mmm", "hermann_mauguin_u": "P6/mmm", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z-1/2", "-x+y,y,z-1/2", "-x,-x+y,z-1/2", "-y,-x,z-1/2", "x-y,-y,z-1/2", "x,x-y,z-1/2"], "universal_h_m": "P 6/m c c", "number": 192, "schoenflies": "D6h^2", "hall": "-P 6 2c", "hermann_mauguin": "P 6/m c c", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z-1/2", "-x+y,y,z-1/2", "-x,-x+y,z-1/2", "-y,-x,z-1/2", "x-y,-y,z-1/2", "x,x-y,z-1/2"], "short_h_m": "P6/mcc", "hermann_mauguin_u": "P6/mcc", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z", "-x+y,y,z-1/2", "-x,-x+y,z", "-y,-x,z-1/2", "x-y,-y,z", "x,x-y,z-1/2"], "universal_h_m": "P 63/m c m", "number": 193, "schoenflies": "D6h^3", "hall": "-P 6c 2", "hermann_mauguin": "P 63/m c m", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z", "-x+y,y,z-1/2", "-x,-x+y,z", "-y,-x,z-1/2", "x-y,-y,z", "x,x-y,z-1/2"], "short_h_m": "P6_3/mcm", "hermann_mauguin_u": "P6_3/mcm", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z-1/2", "-x+y,y,z", "-x,-x+y,z-1/2", "-y,-x,z", "x-y,-y,z-1/2", "x,x-y,z"], "universal_h_m": "P 63/m m c", "number": 194, "schoenflies": "D6h^4", "hall": "-P 6c 2c", "hermann_mauguin": "P 63/m m c", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z-1/2", "y,-x+y,-z", "x,y,-z-1/2", "x-y,x,-z", "-y,x-y,-z-1/2", "y,x,z-1/2", "-x+y,y,z", "-x,-x+y,z-1/2", "-y,-x,z", "x-y,-y,z-1/2", "x,x-y,z"], "short_h_m": "P6_3/mmc", "hermann_mauguin_u": "P6_3/mmc", "point_group": "6/mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"], "universal_h_m": "P 2 3", "number": 195, "schoenflies": "T^1", "hall": " P 2 2 3", "hermann_mauguin": "P 2 3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"], "short_h_m": "P23", "hermann_mauguin_u": "P23", "point_group": "23"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x"], "universal_h_m": "F 2 3", "number": 196, "schoenflies": "T^2", "hall": " F 2 2 3", "hermann_mauguin": "F 2 3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"], "short_h_m": "F23", "hermann_mauguin_u": "F23", "point_group": "23"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2"], "universal_h_m": "I 2 3", "number": 197, "schoenflies": "T^3", "hall": " I 2 2 3", "hermann_mauguin": "I 2 3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x"], "short_h_m": "I23", "hermann_mauguin_u": "I23", "point_group": "23"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"], "universal_h_m": "P 21 3", "number": 198, "schoenflies": "T^4", "hall": " P 2ac 2ab 3", "hermann_mauguin": "P 21 3", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"], "short_h_m": "P2_13", "hermann_mauguin_u": "P2_13", "point_group": "23"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "z+1/2,-x+1/2,-y+1", "-z+1/2,x+1,-y+1", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-y+1/2,z+1,-x+1", "-y+1,-z+1/2,x+1"], "universal_h_m": "I 21 3", "number": 199, "schoenflies": "T^5", "hall": " I 2b 2c 3", "hermann_mauguin": "I 21 3", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2"], "short_h_m": "I2_13", "hermann_mauguin_u": "I2_13", "point_group": "23"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"], "universal_h_m": "P m -3", "number": 200, "schoenflies": "Th^1", "hall": "-P 2 2 3", "hermann_mauguin": "P m -3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"], "short_h_m": "Pm-3", "hermann_mauguin_u": "Pm-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "P n -3 :1", "number": 201, "schoenflies": "Th^2", "hall": " P 2 2 3 -1n", "hermann_mauguin": "P n -3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "short_h_m": "Pn-3", "hermann_mauguin_u": "Pn-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2", "-z,-x,-y", "z-1/2,x-1/2,-y", "-z,x-1/2,y-1/2", "z-1/2,-x,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "y-1/2,-z,x-1/2", "y-1/2,z-1/2,-x"], "universal_h_m": "P n -3 :2", "number": 201, "schoenflies": "Th^2", "hall": "-P 2ab 2bc 3", "hermann_mauguin": "P n -3", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x-1/2,y-1/2,-z", "-x,y-1/2,z-1/2", "x-1/2,-y,z-1/2", "-z,-x,-y", "z-1/2,x-1/2,-y", "-z,x-1/2,y-1/2", "z-1/2,-x,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "y-1/2,-z,x-1/2", "y-1/2,z-1/2,-x"], "short_h_m": "Pn-3", "hermann_mauguin_u": "Pn-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "z,x+1/2,-y+1/2", "-z,x+1/2,y+1/2", "z,-x+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z+1/2,x+1/2", "y,-z+1/2,x+1/2", "y,z+1/2,-x+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "-z+1/2,-x,-y+1/2", "z+1/2,x,-y+1/2", "-z+1/2,x,y+1/2", "z+1/2,-x,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z,-x+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "-z+1/2,-x+1/2,-y", "z+1/2,x+1/2,-y", "-z+1/2,x+1/2,y", "z+1/2,-x+1/2,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,x", "y+1/2,-z+1/2,x", "y+1/2,z+1/2,-x"], "universal_h_m": "F m -3", "number": 202, "schoenflies": "Th^3", "hall": "-F 2 2 3", "hermann_mauguin": "F m -3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"], "short_h_m": "Fm-3", "hermann_mauguin_u": "Fm-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "-z+1/4,-x+1/4,-y+1/4", "z+1/4,x+1/4,-y+1/4", "-z+1/4,x+1/4,y+1/4", "z+1/4,-x+1/4,y+1/4", "-y+1/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x+1/4", "y+1/4,-z+1/4,x+1/4", "y+1/4,z+1/4,-x+1/4", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "z,x+1/2,y+1/2", "-z,-x+1/2,y+1/2", "z,-x+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "-x+1/4,-y+3/4,-z+3/4", "x+1/4,y+3/4,-z+3/4", "-x+1/4,y+3/4,z+3/4", "x+1/4,-y+3/4,z+3/4", "-z+1/4,-x+3/4,-y+3/4", "z+1/4,x+3/4,-y+3/4", "-z+1/4,x+3/4,y+3/4", "z+1/4,-x+3/4,y+3/4", "-y+1/4,-z+3/4,-x+3/4", "-y+1/4,z+3/4,x+3/4", "y+1/4,-z+3/4,x+3/4", "y+1/4,z+3/4,-x+3/4", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "z+1/2,x,y+1/2", "-z+1/2,-x,y+1/2", "z+1/2,-x,-y+1/2", "-z+1/2,x,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z,x+1/2", "-x+3/4,-y+1/4,-z+3/4", "x+3/4,y+1/4,-z+3/4", "-x+3/4,y+1/4,z+3/4", "x+3/4,-y+1/4,z+3/4", "-z+3/4,-x+1/4,-y+3/4", "z+3/4,x+1/4,-y+3/4", "-z+3/4,x+1/4,y+3/4", "z+3/4,-x+1/4,y+3/4", "-y+3/4,-z+1/4,-x+3/4", "-y+3/4,z+1/4,x+3/4", "y+3/4,-z+1/4,x+3/4", "y+3/4,z+1/4,-x+3/4", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "z+1/2,x+1/2,y", "-z+1/2,-x+1/2,y", "z+1/2,-x+1/2,-y", "-z+1/2,x+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z+1/2,x", "-x+3/4,-y+3/4,-z+1/4", "x+3/4,y+3/4,-z+1/4", "-x+3/4,y+3/4,z+1/4", "x+3/4,-y+3/4,z+1/4", "-z+3/4,-x+3/4,-y+1/4", "z+3/4,x+3/4,-y+1/4", "-z+3/4,x+3/4,y+1/4", "z+3/4,-x+3/4,y+1/4", "-y+3/4,-z+3/4,-x+1/4", "-y+3/4,z+3/4,x+1/4", "y+3/4,-z+3/4,x+1/4", "y+3/4,z+3/4,-x+1/4"], "universal_h_m": "F d -3 :1", "number": 203, "schoenflies": "Th^4", "hall": " F 2 2 3 -1d", "hermann_mauguin": "F d -3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/4,-y+1/4,-z+1/4", "x+1/4,y+1/4,-z+1/4", "-x+1/4,y+1/4,z+1/4", "x+1/4,-y+1/4,z+1/4", "-z+1/4,-x+1/4,-y+1/4", "z+1/4,x+1/4,-y+1/4", "-z+1/4,x+1/4,y+1/4", "z+1/4,-x+1/4,y+1/4", "-y+1/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x+1/4", "y+1/4,-z+1/4,x+1/4", "y+1/4,z+1/4,-x+1/4"], "short_h_m": "Fd-3", "hermann_mauguin_u": "Fd-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "z,x,y", "-z+1/4,-x+1/4,y", "z,-x+1/4,-y+1/4", "-z+1/4,x,-y+1/4", "y,z,x", "y,-z+1/4,-x+1/4", "-y+1/4,z,-x+1/4", "-y+1/4,-z+1/4,x", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "-z,-x,-y", "z-1/4,x-1/4,-y", "-z,x-1/4,y-1/4", "z-1/4,-x,y-1/4", "-y,-z,-x", "-y,z-1/4,x-1/4", "y-1/4,-z,x-1/4", "y-1/4,z-1/4,-x", "x,y+1/2,z+1/2", "-x+1/4,-y+3/4,z+1/2", "x,-y+3/4,-z+3/4", "-x+1/4,y+1/2,-z+3/4", "z,x+1/2,y+1/2", "-z+1/4,-x+3/4,y+1/2", "z,-x+3/4,-y+3/4", "-z+1/4,x+1/2,-y+3/4", "y,z+1/2,x+1/2", "y,-z+3/4,-x+3/4", "-y+1/4,z+1/2,-x+3/4", "-y+1/4,-z+3/4,x+1/2", "-x,-y+1/2,-z+1/2", "x-1/4,y+1/4,-z+1/2", "-x,y+1/4,z+1/4", "x-1/4,-y+1/2,z+1/4", "-z,-x+1/2,-y+1/2", "z-1/4,x+1/4,-y+1/2", "-z,x+1/4,y+1/4", "z-1/4,-x+1/2,y+1/4", "-y,-z+1/2,-x+1/2", "-y,z+1/4,x+1/4", "y-1/4,-z+1/2,x+1/4", "y-1/4,z+1/4,-x+1/2", "x+1/2,y,z+1/2", "-x+3/4,-y+1/4,z+1/2", "x+1/2,-y+1/4,-z+3/4", "-x+3/4,y,-z+3/4", "z+1/2,x,y+1/2", "-z+3/4,-x+1/4,y+1/2", "z+1/2,-x+1/4,-y+3/4", "-z+3/4,x,-y+3/4", "y+1/2,z,x+1/2", "y+1/2,-z+1/4,-x+3/4", "-y+3/4,z,-x+3/4", "-y+3/4,-z+1/4,x+1/2", "-x+1/2,-y,-z+1/2", "x+1/4,y-1/4,-z+1/2", "-x+1/2,y-1/4,z+1/4", "x+1/4,-y,z+1/4", "-z+1/2,-x,-y+1/2", "z+1/4,x-1/4,-y+1/2", "-z+1/2,x-1/4,y+1/4", "z+1/4,-x,y+1/4", "-y+1/2,-z,-x+1/2", "-y+1/2,z-1/4,x+1/4", "y+1/4,-z,x+1/4", "y+1/4,z-1/4,-x+1/2", "x+1/2,y+1/2,z", "-x+3/4,-y+3/4,z", "x+1/2,-y+3/4,-z+1/4", "-x+3/4,y+1/2,-z+1/4", "z+1/2,x+1/2,y", "-z+3/4,-x+3/4,y", "z+1/2,-x+3/4,-y+1/4", "-z+3/4,x+1/2,-y+1/4", "y+1/2,z+1/2,x", "y+1/2,-z+3/4,-x+1/4", "-y+3/4,z+1/2,-x+1/4", "-y+3/4,-z+3/4,x", "-x+1/2,-y+1/2,-z", "x+1/4,y+1/4,-z", "-x+1/2,y+1/4,z-1/4", "x+1/4,-y+1/2,z-1/4", "-z+1/2,-x+1/2,-y", "z+1/4,x+1/4,-y", "-z+1/2,x+1/4,y-1/4", "z+1/4,-x+1/2,y-1/4", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/4,x-1/4", "y+1/4,-z+1/2,x-1/4", "y+1/4,z+1/4,-x"], "universal_h_m": "F d -3 :2", "number": 203, "schoenflies": "Th^4", "hall": "-F 2uv 2vw 3", "hermann_mauguin": "F d -3", "ncsym": ["x,y,z", "-x+1/4,-y+1/4,z", "x,-y+1/4,-z+1/4", "-x+1/4,y,-z+1/4", "z,x,y", "-z+1/4,-x+1/4,y", "z,-x+1/4,-y+1/4", "-z+1/4,x,-y+1/4", "y,z,x", "y,-z+1/4,-x+1/4", "-y+1/4,z,-x+1/4", "-y+1/4,-z+1/4,x", "-x,-y,-z", "x-1/4,y-1/4,-z", "-x,y-1/4,z-1/4", "x-1/4,-y,z-1/4", "-z,-x,-y", "z-1/4,x-1/4,-y", "-z,x-1/4,y-1/4", "z-1/4,-x,y-1/4", "-y,-z,-x", "-y,z-1/4,x-1/4", "y-1/4,-z,x-1/4", "y-1/4,z-1/4,-x"], "short_h_m": "Fd-3", "hermann_mauguin_u": "Fd-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "I m -3", "number": 204, "schoenflies": "Th^5", "hall": "-I 2 2 3", "hermann_mauguin": "I m -3", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x,-y,-z", "x,y,-z", "-x,y,z", "x,-y,z", "-z,-x,-y", "z,x,-y", "-z,x,y", "z,-x,y", "-y,-z,-x", "-y,z,x", "y,-z,x", "y,z,-x"], "short_h_m": "Im-3", "hermann_mauguin_u": "Im-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2", "-z,-x,-y", "z-1/2,x,-y-1/2", "-z-1/2,x-1/2,y", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y-1/2,z-1/2,x", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"], "universal_h_m": "P a -3", "number": 205, "schoenflies": "Th^6", "hall": "-P 2ac 2ab 3", "hermann_mauguin": "P a -3", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z+1/2", "z,x,y", "-z+1/2,-x,y+1/2", "z+1/2,-x+1/2,-y", "-z,x+1/2,-y+1/2", "y,z,x", "y+1/2,-z+1/2,-x", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x-1/2,y,-z-1/2", "-x-1/2,y-1/2,z", "x,-y-1/2,z-1/2", "-z,-x,-y", "z-1/2,x,-y-1/2", "-z-1/2,x-1/2,y", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y-1/2,z-1/2,x", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"], "short_h_m": "Pa-3", "hermann_mauguin_u": "Pa-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "-z,-x,-y", "z,x-1/2,-y", "-z,x,y-1/2", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y,z,x-1/2", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "x+1/2,-y+1/2,-z+1", "-x+1/2,y+1,-z+1", "z+1/2,x+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "z+1/2,-x+1/2,-y+1", "-z+1/2,x+1,-y+1", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-y+1/2,z+1,-x+1", "-y+1,-z+1/2,x+1", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x,-y+1/2", "-z+1/2,x+1/2,y", "z+1/2,-x,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x", "y+1/2,-z,x", "y,z+1/2,-x"], "universal_h_m": "I a -3", "number": 206, "schoenflies": "Th^7", "hall": "-I 2b 2c 3", "hermann_mauguin": "I a -3", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z,x,y", "-z,-x+1/2,y", "z,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y,z,x", "y,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y+1/2,-z,x+1/2", "-x,-y,-z", "x,y-1/2,-z", "-x,y,z-1/2", "x,-y-1/2,z-1/2", "-z,-x,-y", "z,x-1/2,-y", "-z,x,y-1/2", "z,-x-1/2,y-1/2", "-y,-z,-x", "-y,z,x-1/2", "y,-z-1/2,x-1/2", "y-1/2,z,-x-1/2"], "short_h_m": "Ia-3", "hermann_mauguin_u": "Ia-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"], "universal_h_m": "P 4 3 2", "number": 207, "schoenflies": "O^1", "hall": " P 4 2 3", "hermann_mauguin": "P 4 3 2", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"], "short_h_m": "P432", "hermann_mauguin_u": "P432", "point_group": "432"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"], "universal_h_m": "P 42 3 2", "number": 208, "schoenflies": "O^2", "hall": " P 4n 2 3", "hermann_mauguin": "P 42 3 2", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"], "short_h_m": "P4_232", "hermann_mauguin_u": "P4_232", "point_group": "432"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x+1/2,-y+1/2", "x,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y+1/2", "x+1/2,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x+1/2,-y", "x+1/2,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x"], "universal_h_m": "F 4 3 2", "number": 209, "schoenflies": "O^3", "hall": " F 4 2 3", "hermann_mauguin": "F 4 3 2", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"], "short_h_m": "F432", "hermann_mauguin_u": "F432", "point_group": "432"}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4"], "universal_h_m": "F 41 3 2", "number": 210, "schoenflies": "O^4", "hall": " F 4d 2 3", "hermann_mauguin": "F 41 3 2", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4"], "short_h_m": "F4_132", "hermann_mauguin_u": "F4_132", "point_group": "432"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2"], "universal_h_m": "I 4 3 2", "number": 211, "schoenflies": "O^5", "hall": " I 4 2 3", "hermann_mauguin": "I 4 3 2", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x"], "short_h_m": "I432", "hermann_mauguin_u": "I432", "point_group": "432"}, {"symops": ["x,y,z", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+1/4", "x+1/2,-y+1/2,-z", "y+1/4,x+3/4,-z+3/4", "-x,y+1/2,-z+1/2", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x,y+1/2", "x+3/4,-z+3/4,y+1/4", "z+1/2,-x+1/2,-y", "x+1/4,z+3/4,-y+3/4", "-z,x+1/2,-y+1/2", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+1/4,y+3/4,-x+3/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"], "universal_h_m": "P 43 3 2", "number": 212, "schoenflies": "O^6", "hall": " P 4acd 2ab 3", "hermann_mauguin": "P 43 3 2", "ncsym": ["x,y,z", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y,z+1/2", "y+3/4,-x+3/4,z+1/4", "x+1/2,-y+1/2,-z", "y+1/4,x+3/4,-z+3/4", "-x,y+1/2,-z+1/2", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x,y+1/2", "x+3/4,-z+3/4,y+1/4", "z+1/2,-x+1/2,-y", "x+1/4,z+3/4,-y+3/4", "-z,x+1/2,-y+1/2", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+1/4,y+3/4,-x+3/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"], "short_h_m": "P4_332", "hermann_mauguin_u": "P4_332", "point_group": "432"}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+3/4,-y+3/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+1/4,-y+1/4,x+3/4", "-z+1/4,y+3/4,x+1/4"], "universal_h_m": "P 41 3 2", "number": 213, "schoenflies": "O^7", "hall": " P 4bd 2ab 3", "hermann_mauguin": "P 41 3 2", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+3/4,-y+3/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+1/4,-y+1/4,x+3/4", "-z+1/4,y+3/4,x+1/4"], "short_h_m": "P4_132", "hermann_mauguin_u": "P4_132", "point_group": "432"}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y+1/2", "-x+3/4,z+5/4,y+3/4", "-z+1,-x+1/2,y+1", "x+3/4,-z+3/4,y+5/4", "z+1/2,-x+1/2,-y+1", "x+3/4,z+5/4,-y+5/4", "-z+1,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x+1/2", "y+1,-z+1,-x+1/2", "z+5/4,y+3/4,-x+3/4", "-y+1/2,z+1,-x+1", "-z+3/4,-y+3/4,-x+3/4", "-y+1,-z+1/2,x+1", "z+5/4,-y+5/4,x+3/4", "-z+5/4,y+3/4,x+5/4"], "universal_h_m": "I 41 3 2", "number": 214, "schoenflies": "O^8", "hall": " I 4bd 2c 3", "hermann_mauguin": "I 41 3 2", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4"], "short_h_m": "I4_132", "hermann_mauguin_u": "I4_132", "point_group": "432"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P -4 3 m", "number": 215, "schoenflies": "Td^1", "hall": " P -4 2 3", "hermann_mauguin": "P -4 3 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"], "short_h_m": "P-43m", "hermann_mauguin_u": "P-43m", "point_group": "-43m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x", "x,y+1/2,z+1/2", "y,-x+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "-y,x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "-y,-x+1/2,z+1/2", "-x,y+1/2,-z+1/2", "y,x+1/2,z+1/2", "z,x+1/2,y+1/2", "x,-z+1/2,-y+1/2", "-z,-x+1/2,y+1/2", "-x,z+1/2,-y+1/2", "z,-x+1/2,-y+1/2", "-x,-z+1/2,y+1/2", "-z,x+1/2,-y+1/2", "x,z+1/2,y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "-z,-y+1/2,x+1/2", "-y,z+1/2,-x+1/2", "z,y+1/2,x+1/2", "-y,-z+1/2,x+1/2", "-z,y+1/2,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "y+1/2,-x,-z+1/2", "-x+1/2,-y,z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,-y,-z+1/2", "-y+1/2,-x,z+1/2", "-x+1/2,y,-z+1/2", "y+1/2,x,z+1/2", "z+1/2,x,y+1/2", "x+1/2,-z,-y+1/2", "-z+1/2,-x,y+1/2", "-x+1/2,z,-y+1/2", "z+1/2,-x,-y+1/2", "-x+1/2,-z,y+1/2", "-z+1/2,x,-y+1/2", "x+1/2,z,y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "-z+1/2,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x+1/2", "-y+1/2,-z,x+1/2", "-z+1/2,y,-x+1/2", "z+1/2,-y,-x+1/2", "x+1/2,y+1/2,z", "y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,z", "-y+1/2,x+1/2,-z", "x+1/2,-y+1/2,-z", "-y+1/2,-x+1/2,z", "-x+1/2,y+1/2,-z", "y+1/2,x+1/2,z", "z+1/2,x+1/2,y", "x+1/2,-z+1/2,-y", "-z+1/2,-x+1/2,y", "-x+1/2,z+1/2,-y", "z+1/2,-x+1/2,-y", "-x+1/2,-z+1/2,y", "-z+1/2,x+1/2,-y", "x+1/2,z+1/2,y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "-z+1/2,-y+1/2,x", "-y+1/2,z+1/2,-x", "z+1/2,y+1/2,x", "-y+1/2,-z+1/2,x", "-z+1/2,y+1/2,-x", "z+1/2,-y+1/2,-x"], "universal_h_m": "F -4 3 m", "number": 216, "schoenflies": "Td^2", "hall": " F -4 2 3", "hermann_mauguin": "F -4 3 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"], "short_h_m": "F-43m", "hermann_mauguin_u": "F-43m", "point_group": "-43m"}, {"symops": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x", "x+1/2,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "z+1/2,x+1/2,y+1/2", "x+1/2,-z+1/2,-y+1/2", "-z+1/2,-x+1/2,y+1/2", "-x+1/2,z+1/2,-y+1/2", "z+1/2,-x+1/2,-y+1/2", "-x+1/2,-z+1/2,y+1/2", "-z+1/2,x+1/2,-y+1/2", "x+1/2,z+1/2,y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "-z+1/2,-y+1/2,x+1/2", "-y+1/2,z+1/2,-x+1/2", "z+1/2,y+1/2,x+1/2", "-y+1/2,-z+1/2,x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "I -4 3 m", "number": 217, "schoenflies": "Td^3", "hall": " I -4 2 3", "hermann_mauguin": "I -4 3 m", "ncsym": ["x,y,z", "y,-x,-z", "-x,-y,z", "-y,x,-z", "x,-y,-z", "-y,-x,z", "-x,y,-z", "y,x,z", "z,x,y", "x,-z,-y", "-z,-x,y", "-x,z,-y", "z,-x,-y", "-x,-z,y", "-z,x,-y", "x,z,y", "y,z,x", "y,-z,-x", "-z,-y,x", "-y,z,-x", "z,y,x", "-y,-z,x", "-z,y,-x", "z,-y,-x"], "short_h_m": "I-43m", "hermann_mauguin_u": "I-43m", "point_group": "-43m"}, {"symops": ["x,y,z", "y+1/2,-x+1/2,-z+1/2", "-x,-y,z", "-y+1/2,x+1/2,-z+1/2", "x,-y,-z", "-y+1/2,-x+1/2,z+1/2", "-x,y,-z", "y+1/2,x+1/2,z+1/2", "z,x,y", "x+1/2,-z+1/2,-y+1/2", "-z,-x,y", "-x+1/2,z+1/2,-y+1/2", "z,-x,-y", "-x+1/2,-z+1/2,y+1/2", "-z,x,-y", "x+1/2,z+1/2,y+1/2", "y,z,x", "y,-z,-x", "-z+1/2,-y+1/2,x+1/2", "-y,z,-x", "z+1/2,y+1/2,x+1/2", "-y,-z,x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "P -4 3 n", "number": 218, "schoenflies": "Td^4", "hall": " P -4n 2 3", "hermann_mauguin": "P -4 3 n", "ncsym": ["x,y,z", "y+1/2,-x+1/2,-z+1/2", "-x,-y,z", "-y+1/2,x+1/2,-z+1/2", "x,-y,-z", "-y+1/2,-x+1/2,z+1/2", "-x,y,-z", "y+1/2,x+1/2,z+1/2", "z,x,y", "x+1/2,-z+1/2,-y+1/2", "-z,-x,y", "-x+1/2,z+1/2,-y+1/2", "z,-x,-y", "-x+1/2,-z+1/2,y+1/2", "-z,x,-y", "x+1/2,z+1/2,y+1/2", "y,z,x", "y,-z,-x", "-z+1/2,-y+1/2,x+1/2", "-y,z,-x", "z+1/2,y+1/2,x+1/2", "-y,-z,x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "short_h_m": "P-43n", "hermann_mauguin_u": "P-43n", "point_group": "-43m"}, {"symops": ["x,y,z", "y+1/2,-x,-z", "-x+1/2,-y+1/2,z", "-y,x+1/2,-z", "x,-y,-z", "-y+1/2,-x,z", "-x+1/2,y+1/2,-z", "y,x+1/2,z", "z,x,y", "x+1/2,-z,-y", "-z+1/2,-x+1/2,y", "-x,z+1/2,-y", "z,-x,-y", "-x+1/2,-z,y", "-z+1/2,x+1/2,-y", "x,z+1/2,y", "y,z,x", "y,-z+1/2,-x+1/2", "-z,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x", "-y,-z,x", "-z,y,-x+1/2", "z+1/2,-y+1/2,-x+1/2", "x,y+1/2,z+1/2", "y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1,z+1/2", "-y,x+1,-z+1/2", "x,-y+1/2,-z+1/2", "-y+1/2,-x+1/2,z+1/2", "-x+1/2,y+1,-z+1/2", "y,x+1,z+1/2", "z,x+1/2,y+1/2", "x+1/2,-z+1/2,-y+1/2", "-z+1/2,-x+1,y+1/2", "-x,z+1,-y+1/2", "z,-x+1/2,-y+1/2", "-x+1/2,-z+1/2,y+1/2", "-z+1/2,x+1,-y+1/2", "x,z+1,y+1/2", "y,z+1/2,x+1/2", "y,-z+1,-x+1", "-z,-y+1/2,x+1", "-y+1/2,z+1/2,-x+1", "z+1/2,y+1/2,x+1/2", "-y,-z+1/2,x+1/2", "-z,y+1/2,-x+1", "z+1/2,-y+1,-x+1", "x+1/2,y,z+1/2", "y+1,-x,-z+1/2", "-x+1,-y+1/2,z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "-y+1,-x,z+1/2", "-x+1,y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "z+1/2,x,y+1/2", "x+1,-z,-y+1/2", "-z+1,-x+1/2,y+1/2", "-x+1/2,z+1/2,-y+1/2", "z+1/2,-x,-y+1/2", "-x+1,-z,y+1/2", "-z+1,x+1/2,-y+1/2", "x+1/2,z+1/2,y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x+1", "-z+1/2,-y,x+1", "-y+1,z,-x+1", "z+1,y,x+1/2", "-y+1/2,-z,x+1/2", "-z+1/2,y,-x+1", "z+1,-y+1/2,-x+1", "x+1/2,y+1/2,z", "y+1,-x+1/2,-z", "-x+1,-y+1,z", "-y+1/2,x+1,-z", "x+1/2,-y+1/2,-z", "-y+1,-x+1/2,z", "-x+1,y+1,-z", "y+1/2,x+1,z", "z+1/2,x+1/2,y", "x+1,-z+1/2,-y", "-z+1,-x+1,y", "-x+1/2,z+1,-y", "z+1/2,-x+1/2,-y", "-x+1,-z+1/2,y", "-z+1,x+1,-y", "x+1/2,z+1,y", "y+1/2,z+1/2,x", "y+1/2,-z+1,-x+1/2", "-z+1/2,-y+1/2,x+1/2", "-y+1,z+1/2,-x+1/2", "z+1,y+1/2,x", "-y+1/2,-z+1/2,x", "-z+1/2,y+1/2,-x+1/2", "z+1,-y+1,-x+1/2"], "universal_h_m": "F -4 3 c", "number": 219, "schoenflies": "Td^5", "hall": " F -4a 2 3", "hermann_mauguin": "F -4 3 c", "ncsym": ["x,y,z", "y+1/2,-x,-z", "-x+1/2,-y+1/2,z", "-y,x+1/2,-z", "x,-y,-z", "-y+1/2,-x,z", "-x+1/2,y+1/2,-z", "y,x+1/2,z", "z,x,y", "x+1/2,-z,-y", "-z+1/2,-x+1/2,y", "-x,z+1/2,-y", "z,-x,-y", "-x+1/2,-z,y", "-z+1/2,x+1/2,-y", "x,z+1/2,y", "y,z,x", "y,-z+1/2,-x+1/2", "-z,-y,x+1/2", "-y+1/2,z,-x+1/2", "z+1/2,y,x", "-y,-z,x", "-z,y,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "short_h_m": "F-43c", "hermann_mauguin_u": "F-43c", "point_group": "-43m"}, {"symops": ["x,y,z", "y+1/4,-x+3/4,-z+1/4", "-x,-y+1/2,z", "-y+3/4,x+3/4,-z+1/4", "x,-y,-z+1/2", "-y+1/4,-x+3/4,z+3/4", "-x,y+1/2,-z+1/2", "y+3/4,x+3/4,z+3/4", "z,x,y", "x+1/4,-z+3/4,-y+1/4", "-z,-x+1/2,y", "-x+3/4,z+3/4,-y+1/4", "z,-x,-y+1/2", "-x+1/4,-z+3/4,y+3/4", "-z,x+1/2,-y+1/2", "x+3/4,z+3/4,y+3/4", "y,z,x", "y,-z,-x+1/2", "-z+1/4,-y+3/4,x+3/4", "-y,z+1/2,-x+1/2", "z+1/4,y+1/4,x+1/4", "-y+1/2,-z,x+1/2", "-z+1/4,y+1/4,-x+3/4", "z+3/4,-y+1/4,-x+3/4", "x+1/2,y+1/2,z+1/2", "y+3/4,-x+5/4,-z+3/4", "-x+1/2,-y+1,z+1/2", "-y+5/4,x+5/4,-z+3/4", "x+1/2,-y+1/2,-z+1", "-y+3/4,-x+5/4,z+5/4", "-x+1/2,y+1,-z+1", "y+5/4,x+5/4,z+5/4", "z+1/2,x+1/2,y+1/2", "x+3/4,-z+5/4,-y+3/4", "-z+1/2,-x+1,y+1/2", "-x+5/4,z+5/4,-y+3/4", "z+1/2,-x+1/2,-y+1", "-x+3/4,-z+5/4,y+5/4", "-z+1/2,x+1,-y+1", "x+5/4,z+5/4,y+5/4", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "-z+3/4,-y+5/4,x+5/4", "-y+1/2,z+1,-x+1", "z+3/4,y+3/4,x+3/4", "-y+1,-z+1/2,x+1", "-z+3/4,y+3/4,-x+5/4", "z+5/4,-y+3/4,-x+5/4"], "universal_h_m": "I -4 3 d", "number": 220, "schoenflies": "Td^6", "hall": " I -4bd 2c 3", "hermann_mauguin": "I -4 3 d", "ncsym": ["x,y,z", "y+1/4,-x+3/4,-z+1/4", "-x,-y+1/2,z", "-y+3/4,x+3/4,-z+1/4", "x,-y,-z+1/2", "-y+1/4,-x+3/4,z+3/4", "-x,y+1/2,-z+1/2", "y+3/4,x+3/4,z+3/4", "z,x,y", "x+1/4,-z+3/4,-y+1/4", "-z,-x+1/2,y", "-x+3/4,z+3/4,-y+1/4", "z,-x,-y+1/2", "-x+1/4,-z+3/4,y+3/4", "-z,x+1/2,-y+1/2", "x+3/4,z+3/4,y+3/4", "y,z,x", "y,-z,-x+1/2", "-z+1/4,-y+3/4,x+3/4", "-y,z+1/2,-x+1/2", "z+1/4,y+1/4,x+1/4", "-y+1/2,-z,x+1/2", "-z+1/4,y+1/4,-x+3/4", "z+3/4,-y+1/4,-x+3/4"], "short_h_m": "I-43d", "hermann_mauguin_u": "I-43d", "point_group": "-43m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P m -3 m", "number": 221, "schoenflies": "Oh^1", "hall": "-P 4 2 3", "hermann_mauguin": "P m -3 m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"], "short_h_m": "Pm-3m", "hermann_mauguin_u": "Pm-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "P n -3 n :1", "number": 222, "schoenflies": "Oh^2", "hall": " P 4 2 3 -1n", "hermann_mauguin": "P n -3 n", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "short_h_m": "Pn-3n", "hermann_mauguin_u": "Pn-3n", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x-1/2,y-1/2", "-x,-z,y-1/2", "z-1/2,-x,y-1/2", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y-1/2,x-1/2", "y-1/2,z-1/2,-x", "-z,y-1/2,-x", "z-1/2,-y,-x"], "universal_h_m": "P n -3 n :2", "number": 222, "schoenflies": "Oh^2", "hall": "-P 4a 2bc 3", "hermann_mauguin": "P n -3 n", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y-1/2,z-1/2", "-y,-x,z-1/2", "x-1/2,-y,z-1/2", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x-1/2,y-1/2", "-x,-z,y-1/2", "z-1/2,-x,y-1/2", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y-1/2,x-1/2", "y-1/2,z-1/2,-x", "-z,y-1/2,-x", "z-1/2,-y,-x"], "short_h_m": "Pn-3n", "hermann_mauguin_u": "Pn-3n", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y,z", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z-1/2,-y-1/2", "z,x,-y", "-x-1/2,z-1/2,-y-1/2", "-z,x,y", "-x-1/2,-z-1/2,y-1/2", "z,-x,y", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z,x", "-z-1/2,-y-1/2,x-1/2", "y,-z,x", "z-1/2,y-1/2,x-1/2", "y,z,-x", "-z-1/2,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x-1/2"], "universal_h_m": "P m -3 n", "number": 223, "schoenflies": "Oh^3", "hall": "-P 4n 2 3", "hermann_mauguin": "P m -3 n", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x-1/2,-z-1/2", "x,y,-z", "-y-1/2,x-1/2,-z-1/2", "-x,y,z", "-y-1/2,-x-1/2,z-1/2", "x,-y,z", "y-1/2,x-1/2,z-1/2", "-z,-x,-y", "x-1/2,-z-1/2,-y-1/2", "z,x,-y", "-x-1/2,z-1/2,-y-1/2", "-z,x,y", "-x-1/2,-z-1/2,y-1/2", "z,-x,y", "x-1/2,z-1/2,y-1/2", "-y,-z,-x", "-y,z,x", "-z-1/2,-y-1/2,x-1/2", "y,-z,x", "z-1/2,y-1/2,x-1/2", "y,z,-x", "-z-1/2,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x-1/2"], "short_h_m": "Pm-3n", "hermann_mauguin_u": "Pm-3n", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"], "universal_h_m": "P n -3 m :1", "number": 224, "schoenflies": "Oh^4", "hall": " P 4n 2 3 -1n", "hermann_mauguin": "P n -3 m", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"], "short_h_m": "Pn-3m", "hermann_mauguin_u": "Pn-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y,-z+1/2", "-y,-x,-z", "z,x,y", "-x,z+1/2,y+1/2", "-z+1/2,-x+1/2,y", "x+1/2,-z,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y", "-z+1/2,x,-y+1/2", "-x,-z,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x", "-y+1/2,z,-x+1/2", "-z,-y,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2", "-x,y-1/2,z-1/2", "-y-1/2,-x-1/2,z", "x-1/2,-y,z-1/2", "y,x,z", "-z,-x,-y", "x,-z-1/2,-y-1/2", "z-1/2,x-1/2,-y", "-x-1/2,z,-y-1/2", "-z,x-1/2,y-1/2", "-x-1/2,-z-1/2,y", "z-1/2,-x,y-1/2", "x,z,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z-1/2,-y-1/2,x", "y-1/2,-z,x-1/2", "z,y,x", "y-1/2,z-1/2,-x", "-z-1/2,y,-x-1/2", "z,-y-1/2,-x-1/2"], "universal_h_m": "P n -3 m :2", "number": 224, "schoenflies": "Oh^4", "hall": "-P 4bc 2bc 3", "hermann_mauguin": "P n -3 m", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y,-z+1/2", "-y,-x,-z", "z,x,y", "-x,z+1/2,y+1/2", "-z+1/2,-x+1/2,y", "x+1/2,-z,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y", "-z+1/2,x,-y+1/2", "-x,-z,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x", "-y+1/2,z,-x+1/2", "-z,-y,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y,-x-1/2,-z-1/2", "x-1/2,y-1/2,-z", "-y-1/2,x,-z-1/2", "-x,y-1/2,z-1/2", "-y-1/2,-x-1/2,z", "x-1/2,-y,z-1/2", "y,x,z", "-z,-x,-y", "x,-z-1/2,-y-1/2", "z-1/2,x-1/2,-y", "-x-1/2,z,-y-1/2", "-z,x-1/2,y-1/2", "-x-1/2,-z-1/2,y", "z-1/2,-x,y-1/2", "x,z,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z-1/2,-y-1/2,x", "y-1/2,-z,x-1/2", "z,y,x", "y-1/2,z-1/2,-x", "-z-1/2,y,-x-1/2", "z,-y-1/2,-x-1/2"], "short_h_m": "Pn-3m", "hermann_mauguin_u": "Pn-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x+1/2,-y+1/2", "x,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "y,x+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x+1/2,-y+1/2", "-x,z+1/2,-y+1/2", "-z,x+1/2,y+1/2", "-x,-z+1/2,y+1/2", "z,-x+1/2,y+1/2", "x,z+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z+1/2,x+1/2", "-z,-y+1/2,x+1/2", "y,-z+1/2,x+1/2", "z,y+1/2,x+1/2", "y,z+1/2,-x+1/2", "-z,y+1/2,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y+1/2", "x+1/2,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x,z+1/2", "-z+1/2,-x,-y+1/2", "x+1/2,-z,-y+1/2", "z+1/2,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y+1/2", "-x+1/2,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z,x+1/2", "-z+1/2,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y,x+1/2", "y+1/2,z,-x+1/2", "-z+1/2,y,-x+1/2", "z+1/2,-y,-x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x+1/2,-y", "x+1/2,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "-z+1/2,-x+1/2,-y", "x+1/2,-z+1/2,-y", "z+1/2,x+1/2,-y", "-x+1/2,z+1/2,-y", "-z+1/2,x+1/2,y", "-x+1/2,-z+1/2,y", "z+1/2,-x+1/2,y", "x+1/2,z+1/2,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z+1/2,x", "-z+1/2,-y+1/2,x", "y+1/2,-z+1/2,x", "z+1/2,y+1/2,x", "y+1/2,z+1/2,-x", "-z+1/2,y+1/2,-x", "z+1/2,-y+1/2,-x"], "universal_h_m": "F m -3 m", "number": 225, "schoenflies": "Oh^5", "hall": "-F 4 2 3", "hermann_mauguin": "F m -3 m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"], "short_h_m": "Fm-3m", "hermann_mauguin_u": "Fm-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x,-y", "x+1/2,z,-y", "-z+1/2,x+1/2,-y", "-x,-z+1/2,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x", "-y,-z,x", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y,z", "-y-1/2,-x,z", "x-1/2,-y-1/2,z", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x,y", "-x-1/2,-z,y", "z-1/2,-x-1/2,y", "x,z-1/2,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y,x", "y,z,-x", "-z,y,-x-1/2", "z-1/2,-y-1/2,-x-1/2", "x,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1,z+1/2", "y,-x+1,z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1,-z+1/2", "-y,-x+1,-z+1/2", "z,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1,y+1/2", "x,-z+1,y+1/2", "z,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1,-y+1/2", "-x,-z+1,-y+1/2", "y,z+1/2,x+1/2", "y,-z+1,-x+1", "z,y+1/2,-x+1", "-y+1/2,z+1/2,-x+1", "-z+1/2,-y+1/2,-x+1/2", "-y,-z+1/2,x+1/2", "z,-y+1/2,x+1", "-z+1/2,y+1,x+1", "-x,-y+1/2,-z+1/2", "y-1/2,-x+1/2,-z+1/2", "x-1/2,y,-z+1/2", "-y,x,-z+1/2", "-x,y+1/2,z+1/2", "-y-1/2,-x+1/2,z+1/2", "x-1/2,-y,z+1/2", "y,x,z+1/2", "-z,-x+1/2,-y+1/2", "x-1/2,-z+1/2,-y+1/2", "z-1/2,x,-y+1/2", "-x,z,-y+1/2", "-z,x+1/2,y+1/2", "-x-1/2,-z+1/2,y+1/2", "z-1/2,-x,y+1/2", "x,z,y+1/2", "-y,-z+1/2,-x+1/2", "-y,z,x", "-z,-y+1/2,x", "y-1/2,-z+1/2,x", "z-1/2,y+1/2,x+1/2", "y,z+1/2,-x+1/2", "-z,y+1/2,-x", "z-1/2,-y,-x", "x+1/2,y,z+1/2", "-y+1,x,z+1/2", "-x+1,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y+1,x,-z+1/2", "-x+1,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x,y+1/2", "-x+1,z,y+1/2", "-z+1,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x,-y+1/2", "x+1,z,-y+1/2", "-z+1,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/2,y,-x+1", "-y+1,z,-x+1", "-z+1,-y,-x+1/2", "-y+1/2,-z,x+1/2", "z+1/2,-y,x+1", "-z+1,y+1/2,x+1", "-x+1/2,-y,-z+1/2", "y,-x,-z+1/2", "x,y-1/2,-z+1/2", "-y+1/2,x-1/2,-z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y-1/2,z+1/2", "y+1/2,x-1/2,z+1/2", "-z+1/2,-x,-y+1/2", "x,-z,-y+1/2", "z,x-1/2,-y+1/2", "-x+1/2,z-1/2,-y+1/2", "-z+1/2,x,y+1/2", "-x,-z,y+1/2", "z,-x-1/2,y+1/2", "x+1/2,z-1/2,y+1/2", "-y+1/2,-z,-x+1/2", "-y+1/2,z-1/2,x", "-z+1/2,-y,x", "y,-z,x", "z,y,x+1/2", "y+1/2,z,-x+1/2", "-z+1/2,y,-x", "z,-y-1/2,-x", "x+1/2,y+1/2,z", "-y+1,x+1/2,z", "-x+1,-y+1,z", "y+1/2,-x+1,z", "x+1/2,-y+1/2,-z", "y+1,x+1/2,-z", "-x+1,y+1,-z", "-y+1/2,-x+1,-z", "z+1/2,x+1/2,y", "-x+1,z+1/2,y", "-z+1,-x+1,y", "x+1/2,-z+1,y", "z+1/2,-x+1/2,-y", "x+1,z+1/2,-y", "-z+1,x+1,-y", "-x+1/2,-z+1,-y", "y+1/2,z+1/2,x", "y+1/2,-z+1,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1,z+1/2,-x+1/2", "-z+1,-y+1/2,-x", "-y+1/2,-z+1/2,x", "z+1/2,-y+1/2,x+1/2", "-z+1,y+1,x+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z", "y+1/2,x,z", "-z+1/2,-x+1/2,-y", "x,-z+1/2,-y", "z,x,-y", "-x+1/2,z,-y", "-z+1/2,x+1/2,y", "-x,-z+1/2,y", "z,-x,y", "x+1/2,z,y", "-y+1/2,-z+1/2,-x", "-y+1/2,z,x-1/2", "-z+1/2,-y+1/2,x-1/2", "y,-z+1/2,x-1/2", "z,y+1/2,x", "y+1/2,z+1/2,-x", "-z+1/2,y+1/2,-x-1/2", "z,-y,-x-1/2"], "universal_h_m": "F m -3 c", "number": 226, "schoenflies": "Oh^6", "hall": "-F 4a 2 3", "hermann_mauguin": "F m -3 c", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x,-y", "x+1/2,z,-y", "-z+1/2,x+1/2,-y", "-x,-z+1/2,-y", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y,-x", "-y,-z,x", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x,-y,-z", "y-1/2,-x,-z", "x-1/2,y-1/2,-z", "-y,x-1/2,-z", "-x,y,z", "-y-1/2,-x,z", "x-1/2,-y-1/2,z", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z,-y", "z-1/2,x-1/2,-y", "-x,z-1/2,-y", "-z,x,y", "-x-1/2,-z,y", "z-1/2,-x-1/2,y", "x,z-1/2,y", "-y,-z,-x", "-y,z-1/2,x-1/2", "-z,-y,x-1/2", "y-1/2,-z,x-1/2", "z-1/2,y,x", "y,z,-x", "-z,y,-x-1/2", "z-1/2,-y-1/2,-x-1/2"], "short_h_m": "Fm-3c", "hermann_mauguin_u": "Fm-3c", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+1/4,-y+1/4,-z+1/4", "y,-x,-z", "x+1/4,y-1/4,-z-1/4", "-y-1/2,x,-z-1/2", "-x+1/4,y+1/4,z+1/4", "-y,-x,z", "x+1/4,-y-1/4,z-1/4", "y-1/2,x,z-1/2", "-z+1/4,-x+1/4,-y+1/4", "x,-z,-y", "z+1/4,x-1/4,-y-1/4", "-x-1/2,z,-y-1/2", "-z+1/4,x+1/4,y+1/4", "-x,-z,y", "z+1/4,-x-1/4,y-1/4", "x-1/2,z,y-1/2", "-y+1/4,-z+1/4,-x+1/4", "-y-1/4,z+1/4,x-1/4", "-z,-y-1/2,x-1/2", "y-1/4,-z-1/4,x+1/4", "z,y,x", "y+1/4,z+1/4,-x+1/4", "-z,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "-x+1/4,-y+3/4,-z+3/4", "y,-x+1/2,-z+1/2", "x+1/4,y+1/4,-z+1/4", "-y-1/2,x+1/2,-z", "-x+1/4,y+3/4,z+3/4", "-y,-x+1/2,z+1/2", "x+1/4,-y+1/4,z+1/4", "y-1/2,x+1/2,z", "-z+1/4,-x+3/4,-y+3/4", "x,-z+1/2,-y+1/2", "z+1/4,x+1/4,-y+1/4", "-x-1/2,z+1/2,-y", "-z+1/4,x+3/4,y+3/4", "-x,-z+1/2,y+1/2", "z+1/4,-x+1/4,y+1/4", "x-1/2,z+1/2,y", "-y+1/4,-z+3/4,-x+3/4", "-y-1/4,z+3/4,x+1/4", "-z,-y,x", "y-1/4,-z+1/4,x+3/4", "z,y+1/2,x+1/2", "y+1/4,z+3/4,-x+3/4", "-z,y,-x", "z-1/2,-y,-x+1/2", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "-x+3/4,-y+1/4,-z+3/4", "y+1/2,-x,-z+1/2", "x+3/4,y-1/4,-z+1/4", "-y,x,-z", "-x+3/4,y+1/4,z+3/4", "-y+1/2,-x,z+1/2", "x+3/4,-y-1/4,z+1/4", "y,x,z", "-z+3/4,-x+1/4,-y+3/4", "x+1/2,-z,-y+1/2", "z+3/4,x-1/4,-y+1/4", "-x,z,-y", "-z+3/4,x+1/4,y+3/4", "-x+1/2,-z,y+1/2", "z+3/4,-x-1/4,y+1/4", "x,z,y", "-y+3/4,-z+1/4,-x+3/4", "-y+1/4,z+1/4,x+1/4", "-z+1/2,-y-1/2,x", "y+1/4,-z-1/4,x+3/4", "z+1/2,y,x+1/2", "y+3/4,z+1/4,-x+3/4", "-z+1/2,y-1/2,-x", "z,-y-1/2,-x+1/2", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4", "-x+3/4,-y+3/4,-z+1/4", "y+1/2,-x+1/2,-z", "x+3/4,y+1/4,-z-1/4", "-y,x+1/2,-z-1/2", "-x+3/4,y+3/4,z+1/4", "-y+1/2,-x+1/2,z", "x+3/4,-y+1/4,z-1/4", "y,x+1/2,z-1/2", "-z+3/4,-x+3/4,-y+1/4", "x+1/2,-z+1/2,-y", "z+3/4,x+1/4,-y-1/4", "-x,z+1/2,-y-1/2", "-z+3/4,x+3/4,y+1/4", "-x+1/2,-z+1/2,y", "z+3/4,-x+1/4,y-1/4", "x,z+1/2,y-1/2", "-y+3/4,-z+3/4,-x+1/4", "-y+1/4,z+3/4,x-1/4", "-z+1/2,-y,x-1/2", "y+1/4,-z+1/4,x+1/4", "z+1/2,y+1/2,x", "y+3/4,z+3/4,-x+1/4", "-z+1/2,y,-x-1/2", "z,-y,-x"], "universal_h_m": "F d -3 m :1", "number": 227, "schoenflies": "Oh^7", "hall": " F 4d 2 3 -1d", "hermann_mauguin": "F d -3 m", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+1/4,-y+1/4,-z+1/4", "y,-x,-z", "x+1/4,y-1/4,-z-1/4", "-y-1/2,x,-z-1/2", "-x+1/4,y+1/4,z+1/4", "-y,-x,z", "x+1/4,-y-1/4,z-1/4", "y-1/2,x,z-1/2", "-z+1/4,-x+1/4,-y+1/4", "x,-z,-y", "z+1/4,x-1/4,-y-1/4", "-x-1/2,z,-y-1/2", "-z+1/4,x+1/4,y+1/4", "-x,-z,y", "z+1/4,-x-1/4,y-1/4", "x-1/2,z,y-1/2", "-y+1/4,-z+1/4,-x+1/4", "-y-1/4,z+1/4,x-1/4", "-z,-y-1/2,x-1/2", "y-1/4,-z-1/4,x+1/4", "z,y,x", "y+1/4,z+1/4,-x+1/4", "-z,y-1/2,-x-1/2", "z-1/2,-y-1/2,-x"], "short_h_m": "Fd-3m", "hermann_mauguin_u": "Fd-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x+1/4,z+1/4", "-x+3/4,-y+1/4,z+1/2", "y+3/4,-x,z+3/4", "x,-y+1/4,-z+1/4", "y+3/4,x+1/4,-z+1/2", "-x+3/4,y,-z+3/4", "-y,-x,-z", "z,x,y", "-x,z+1/4,y+1/4", "-z+3/4,-x+1/4,y+1/2", "x+3/4,-z,y+3/4", "z,-x+1/4,-y+1/4", "x+3/4,z+1/4,-y+1/2", "-z+3/4,x,-y+3/4", "-x,-z,-y", "y,z,x", "y+1/2,-z+3/4,-x+1/4", "z+1/4,y+3/4,-x+1/2", "-y+1/4,z+1/2,-x+3/4", "-z,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+1/4", "-z+1/2,y+1/4,x+3/4", "-x,-y,-z", "y,-x-1/4,-z-1/4", "x-3/4,y-1/4,-z-1/2", "-y-3/4,x,-z-3/4", "-x,y-1/4,z-1/4", "-y-3/4,-x-1/4,z-1/2", "x-3/4,-y,z-3/4", "y,x,z", "-z,-x,-y", "x,-z-1/4,-y-1/4", "z-3/4,x-1/4,-y-1/2", "-x-3/4,z,-y-3/4", "-z,x-1/4,y-1/4", "-x-3/4,-z-1/4,y-1/2", "z-3/4,-x,y-3/4", "x,z,y", "-y,-z,-x", "-y-1/2,z-3/4,x-1/4", "-z-1/4,-y-3/4,x-1/2", "y-1/4,-z-1/2,x-3/4", "z,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-1/4", "z-1/2,-y-1/4,-x-3/4", "x,y+1/2,z+1/2", "-y,x+3/4,z+3/4", "-x+3/4,-y+3/4,z+1", "y+3/4,-x+1/2,z+5/4", "x,-y+3/4,-z+3/4", "y+3/4,x+3/4,-z+1", "-x+3/4,y+1/2,-z+5/4", "-y,-x+1/2,-z+1/2", "z,x+1/2,y+1/2", "-x,z+3/4,y+3/4", "-z+3/4,-x+3/4,y+1", "x+3/4,-z+1/2,y+5/4", "z,-x+3/4,-y+3/4", "x+3/4,z+3/4,-y+1", "-z+3/4,x+1/2,-y+5/4", "-x,-z+1/2,-y+1/2", "y,z+1/2,x+1/2", "y+1/2,-z+5/4,-x+3/4", "z+1/4,y+5/4,-x+1", "-y+1/4,z+1,-x+5/4", "-z,-y+1,-x+1", "-y+1/4,-z+3/4,x+1/2", "z+1/4,-y+1/2,x+3/4", "-z+1/2,y+3/4,x+5/4", "-x,-y+1/2,-z+1/2", "y,-x+1/4,-z+1/4", "x-3/4,y+1/4,-z", "-y-3/4,x+1/2,-z-1/4", "-x,y+1/4,z+1/4", "-y-3/4,-x+1/4,z", "x-3/4,-y+1/2,z-1/4", "y,x+1/2,z+1/2", "-z,-x+1/2,-y+1/2", "x,-z+1/4,-y+1/4", "z-3/4,x+1/4,-y", "-x-3/4,z+1/2,-y-1/4", "-z,x+1/4,y+1/4", "-x-3/4,-z+1/4,y", "z-3/4,-x+1/2,y-1/4", "x,z+1/2,y+1/2", "-y,-z+1/2,-x+1/2", "-y-1/2,z-1/4,x+1/4", "-z-1/4,-y-1/4,x", "y-1/4,-z,x-1/4", "z,y,x", "y-1/4,z+1/4,-x+1/2", "-z-1/4,y+1/2,-x+1/4", "z-1/2,-y+1/4,-x-1/4", "x+1/2,y,z+1/2", "-y+1/2,x+1/4,z+3/4", "-x+5/4,-y+1/4,z+1", "y+5/4,-x,z+5/4", "x+1/2,-y+1/4,-z+3/4", "y+5/4,x+1/4,-z+1", "-x+5/4,y,-z+5/4", "-y+1/2,-x,-z+1/2", "z+1/2,x,y+1/2", "-x+1/2,z+1/4,y+3/4", "-z+5/4,-x+1/4,y+1", "x+5/4,-z,y+5/4", "z+1/2,-x+1/4,-y+3/4", "x+5/4,z+1/4,-y+1", "-z+5/4,x,-y+5/4", "-x+1/2,-z,-y+1/2", "y+1/2,z,x+1/2", "y+1,-z+3/4,-x+3/4", "z+3/4,y+3/4,-x+1", "-y+3/4,z+1/2,-x+5/4", "-z+1/2,-y+1/2,-x+1", "-y+3/4,-z+1/4,x+1/2", "z+3/4,-y,x+3/4", "-z+1,y+1/4,x+5/4", "-x+1/2,-y,-z+1/2", "y+1/2,-x-1/4,-z+1/4", "x-1/4,y-1/4,-z", "-y-1/4,x,-z-1/4", "-x+1/2,y-1/4,z+1/4", "-y-1/4,-x-1/4,z", "x-1/4,-y,z-1/4", "y+1/2,x,z+1/2", "-z+1/2,-x,-y+1/2", "x+1/2,-z-1/4,-y+1/4", "z-1/4,x-1/4,-y", "-x-1/4,z,-y-1/4", "-z+1/2,x-1/4,y+1/4", "-x-1/4,-z-1/4,y", "z-1/4,-x,y-1/4", "x+1/2,z,y+1/2", "-y+1/2,-z,-x+1/2", "-y,z-3/4,x+1/4", "-z+1/4,-y-3/4,x", "y+1/4,-z-1/2,x-1/4", "z+1/2,y-1/2,x", "y+1/4,z-1/4,-x+1/2", "-z+1/4,y,-x+1/4", "z,-y-1/4,-x-1/4", "x+1/2,y+1/2,z", "-y+1/2,x+3/4,z+1/4", "-x+5/4,-y+3/4,z+1/2", "y+5/4,-x+1/2,z+3/4", "x+1/2,-y+3/4,-z+1/4", "y+5/4,x+3/4,-z+1/2", "-x+5/4,y+1/2,-z+3/4", "-y+1/2,-x+1/2,-z", "z+1/2,x+1/2,y", "-x+1/2,z+3/4,y+1/4", "-z+5/4,-x+3/4,y+1/2", "x+5/4,-z+1/2,y+3/4", "z+1/2,-x+3/4,-y+1/4", "x+5/4,z+3/4,-y+1/2", "-z+5/4,x+1/2,-y+3/4", "-x+1/2,-z+1/2,-y", "y+1/2,z+1/2,x", "y+1,-z+5/4,-x+1/4", "z+3/4,y+5/4,-x+1/2", "-y+3/4,z+1,-x+3/4", "-z+1/2,-y+1,-x+1/2", "-y+3/4,-z+3/4,x", "z+3/4,-y+1/2,x+1/4", "-z+1,y+3/4,x+3/4", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/4,-z-1/4", "x-1/4,y+1/4,-z-1/2", "-y-1/4,x+1/2,-z-3/4", "-x+1/2,y+1/4,z-1/4", "-y-1/4,-x+1/4,z-1/2", "x-1/4,-y+1/2,z-3/4", "y+1/2,x+1/2,z", "-z+1/2,-x+1/2,-y", "x+1/2,-z+1/4,-y-1/4", "z-1/4,x+1/4,-y-1/2", "-x-1/4,z+1/2,-y-3/4", "-z+1/2,x+1/4,y-1/4", "-x-1/4,-z+1/4,y-1/2", "z-1/4,-x+1/2,y-3/4", "x+1/2,z+1/2,y", "-y+1/2,-z+1/2,-x", "-y,z-1/4,x-1/4", "-z+1/4,-y-1/4,x-1/2", "y+1/4,-z,x-3/4", "z+1/2,y,x-1/2", "y+1/4,z+1/4,-x", "-z+1/4,y+1/2,-x-1/4", "z,-y+1/4,-x-3/4"], "universal_h_m": "F d -3 m :2", "number": 227, "schoenflies": "Oh^7", "hall": "-F 4vw 2vw 3", "hermann_mauguin": "F d -3 m", "ncsym": ["x,y,z", "-y,x+1/4,z+1/4", "-x+3/4,-y+1/4,z+1/2", "y+3/4,-x,z+3/4", "x,-y+1/4,-z+1/4", "y+3/4,x+1/4,-z+1/2", "-x+3/4,y,-z+3/4", "-y,-x,-z", "z,x,y", "-x,z+1/4,y+1/4", "-z+3/4,-x+1/4,y+1/2", "x+3/4,-z,y+3/4", "z,-x+1/4,-y+1/4", "x+3/4,z+1/4,-y+1/2", "-z+3/4,x,-y+3/4", "-x,-z,-y", "y,z,x", "y+1/2,-z+3/4,-x+1/4", "z+1/4,y+3/4,-x+1/2", "-y+1/4,z+1/2,-x+3/4", "-z,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+1/4", "-z+1/2,y+1/4,x+3/4", "-x,-y,-z", "y,-x-1/4,-z-1/4", "x-3/4,y-1/4,-z-1/2", "-y-3/4,x,-z-3/4", "-x,y-1/4,z-1/4", "-y-3/4,-x-1/4,z-1/2", "x-3/4,-y,z-3/4", "y,x,z", "-z,-x,-y", "x,-z-1/4,-y-1/4", "z-3/4,x-1/4,-y-1/2", "-x-3/4,z,-y-3/4", "-z,x-1/4,y-1/4", "-x-3/4,-z-1/4,y-1/2", "z-3/4,-x,y-3/4", "x,z,y", "-y,-z,-x", "-y-1/2,z-3/4,x-1/4", "-z-1/4,-y-3/4,x-1/2", "y-1/4,-z-1/2,x-3/4", "z,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-1/4", "z-1/2,-y-1/4,-x-3/4"], "short_h_m": "Fd-3m", "hermann_mauguin_u": "Fd-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+3/4,-y+1/4,-z+1/4", "y+1/2,-x,-z", "x+3/4,y-1/4,-z-1/4", "-y,x,-z-1/2", "-x+3/4,y+1/4,z+1/4", "-y+1/2,-x,z", "x+3/4,-y-1/4,z-1/4", "y,x,z-1/2", "-z+3/4,-x+1/4,-y+1/4", "x+1/2,-z,-y", "z+3/4,x-1/4,-y-1/4", "-x,z,-y-1/2", "-z+3/4,x+1/4,y+1/4", "-x+1/2,-z,y", "z+3/4,-x-1/4,y-1/4", "x,z,y-1/2", "-y+3/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x-1/4", "-z+1/2,-y-1/2,x-1/2", "y+1/4,-z-1/4,x+1/4", "z+1/2,y,x", "y+3/4,z+1/4,-x+1/4", "-z+1/2,y-1/2,-x-1/2", "z,-y-1/2,-x", "x,y+1/2,z+1/2", "-y+1/4,x+3/4,z+3/4", "-x,-y+1,z+1", "y+3/4,-x+3/4,z+5/4", "x,-y+1/2,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x,y+1,-z+1", "-y+3/4,-x+3/4,-z+5/4", "z,x+1/2,y+1/2", "-x+1/4,z+3/4,y+3/4", "-z,-x+1,y+1", "x+3/4,-z+3/4,y+5/4", "z,-x+1/2,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z,x+1,-y+1", "-x+3/4,-z+3/4,-y+5/4", "y,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1", "z+1/4,y+5/4,-x+5/4", "-y+1/2,z+1,-x+1/2", "-z+1/4,-y+3/4,-x+3/4", "-y,-z+1/2,x+1/2", "z+1/4,-y+5/4,x+5/4", "-z+3/4,y+5/4,x+3/4", "-x+3/4,-y+3/4,-z+3/4", "y+1/2,-x+1/2,-z+1/2", "x+3/4,y+1/4,-z+1/4", "-y,x+1/2,-z", "-x+3/4,y+3/4,z+3/4", "-y+1/2,-x+1/2,z+1/2", "x+3/4,-y+1/4,z+1/4", "y,x+1/2,z", "-z+3/4,-x+3/4,-y+3/4", "x+1/2,-z+1/2,-y+1/2", "z+3/4,x+1/4,-y+1/4", "-x,z+1/2,-y", "-z+3/4,x+3/4,y+3/4", "-x+1/2,-z+1/2,y+1/2", "z+3/4,-x+1/4,y+1/4", "x,z+1/2,y", "-y+3/4,-z+3/4,-x+3/4", "-y+1/4,z+3/4,x+1/4", "-z+1/2,-y,x", "y+1/4,-z+1/4,x+3/4", "z+1/2,y+1/2,x+1/2", "y+3/4,z+3/4,-x+3/4", "-z+1/2,y,-x", "z,-y,-x+1/2", "x+1/2,y,z+1/2", "-y+3/4,x+1/4,z+3/4", "-x+1/2,-y+1/2,z+1", "y+5/4,-x+1/4,z+5/4", "x+1/2,-y,-z+1/2", "y+3/4,x+1/4,-z+3/4", "-x+1/2,y+1/2,-z+1", "-y+5/4,-x+1/4,-z+5/4", "z+1/2,x,y+1/2", "-x+3/4,z+1/4,y+3/4", "-z+1/2,-x+1/2,y+1", "x+5/4,-z+1/4,y+5/4", "z+1/2,-x,-y+1/2", "x+3/4,z+1/4,-y+3/4", "-z+1/2,x+1/2,-y+1", "-x+5/4,-z+1/4,-y+5/4", "y+1/2,z,x+1/2", "y+1,-z,-x+1", "z+3/4,y+3/4,-x+5/4", "-y+1,z+1/2,-x+1/2", "-z+3/4,-y+1/4,-x+3/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+5/4", "-z+5/4,y+3/4,x+3/4", "-x+5/4,-y+1/4,-z+3/4", "y+1,-x,-z+1/2", "x+5/4,y-1/4,-z+1/4", "-y+1/2,x,-z", "-x+5/4,y+1/4,z+3/4", "-y+1,-x,z+1/2", "x+5/4,-y-1/4,z+1/4", "y+1/2,x,z", "-z+5/4,-x+1/4,-y+3/4", "x+1,-z,-y+1/2", "z+5/4,x-1/4,-y+1/4", "-x+1/2,z,-y", "-z+5/4,x+1/4,y+3/4", "-x+1,-z,y+1/2", "z+5/4,-x-1/4,y+1/4", "x+1/2,z,y", "-y+5/4,-z+1/4,-x+3/4", "-y+3/4,z+1/4,x+1/4", "-z+1,-y-1/2,x", "y+3/4,-z-1/4,x+3/4", "z+1,y,x+1/2", "y+5/4,z+1/4,-x+3/4", "-z+1,y-1/2,-x", "z+1/2,-y-1/2,-x+1/2", "x+1/2,y+1/2,z", "-y+3/4,x+3/4,z+1/4", "-x+1/2,-y+1,z+1/2", "y+5/4,-x+3/4,z+3/4", "x+1/2,-y+1/2,-z", "y+3/4,x+3/4,-z+1/4", "-x+1/2,y+1,-z+1/2", "-y+5/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y", "-x+3/4,z+3/4,y+1/4", "-z+1/2,-x+1,y+1/2", "x+5/4,-z+3/4,y+3/4", "z+1/2,-x+1/2,-y", "x+3/4,z+3/4,-y+1/4", "-z+1/2,x+1,-y+1/2", "-x+5/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x", "y+1,-z+1/2,-x+1/2", "z+3/4,y+5/4,-x+3/4", "-y+1,z+1,-x", "-z+3/4,-y+3/4,-x+1/4", "-y+1/2,-z+1/2,x", "z+3/4,-y+5/4,x+3/4", "-z+5/4,y+5/4,x+1/4", "-x+5/4,-y+3/4,-z+1/4", "y+1,-x+1/2,-z", "x+5/4,y+1/4,-z-1/4", "-y+1/2,x+1/2,-z-1/2", "-x+5/4,y+3/4,z+1/4", "-y+1,-x+1/2,z", "x+5/4,-y+1/4,z-1/4", "y+1/2,x+1/2,z-1/2", "-z+5/4,-x+3/4,-y+1/4", "x+1,-z+1/2,-y", "z+5/4,x+1/4,-y-1/4", "-x+1/2,z+1/2,-y-1/2", "-z+5/4,x+3/4,y+1/4", "-x+1,-z+1/2,y", "z+5/4,-x+1/4,y-1/4", "x+1/2,z+1/2,y-1/2", "-y+5/4,-z+3/4,-x+1/4", "-y+3/4,z+3/4,x-1/4", "-z+1,-y,x-1/2", "y+3/4,-z+1/4,x+1/4", "z+1,y+1/2,x", "y+5/4,z+3/4,-x+1/4", "-z+1,y,-x-1/2", "z+1/2,-y,-x"], "universal_h_m": "F d -3 c :1", "number": 228, "schoenflies": "Oh^8", "hall": " F 4d 2 3 -1ad", "hermann_mauguin": "F d -3 c", "ncsym": ["x,y,z", "-y+1/4,x+1/4,z+1/4", "-x,-y+1/2,z+1/2", "y+3/4,-x+1/4,z+3/4", "x,-y,-z", "y+1/4,x+1/4,-z+1/4", "-x,y+1/2,-z+1/2", "-y+3/4,-x+1/4,-z+3/4", "z,x,y", "-x+1/4,z+1/4,y+1/4", "-z,-x+1/2,y+1/2", "x+3/4,-z+1/4,y+3/4", "z,-x,-y", "x+1/4,z+1/4,-y+1/4", "-z,x+1/2,-y+1/2", "-x+3/4,-z+1/4,-y+3/4", "y,z,x", "y+1/2,-z,-x+1/2", "z+1/4,y+3/4,-x+3/4", "-y+1/2,z+1/2,-x", "-z+1/4,-y+1/4,-x+1/4", "-y,-z,x", "z+1/4,-y+3/4,x+3/4", "-z+3/4,y+3/4,x+1/4", "-x+3/4,-y+1/4,-z+1/4", "y+1/2,-x,-z", "x+3/4,y-1/4,-z-1/4", "-y,x,-z-1/2", "-x+3/4,y+1/4,z+1/4", "-y+1/2,-x,z", "x+3/4,-y-1/4,z-1/4", "y,x,z-1/2", "-z+3/4,-x+1/4,-y+1/4", "x+1/2,-z,-y", "z+3/4,x-1/4,-y-1/4", "-x,z,-y-1/2", "-z+3/4,x+1/4,y+1/4", "-x+1/2,-z,y", "z+3/4,-x-1/4,y-1/4", "x,z,y-1/2", "-y+3/4,-z+1/4,-x+1/4", "-y+1/4,z+1/4,x-1/4", "-z+1/2,-y-1/2,x-1/2", "y+1/4,-z-1/4,x+1/4", "z+1/2,y,x", "y+3/4,z+1/4,-x+1/4", "-z+1/2,y-1/2,-x-1/2", "z,-y-1/2,-x"], "short_h_m": "Fd-3c", "hermann_mauguin_u": "Fd-3c", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x+1/4,z+1/4", "-x+1/4,-y+3/4,z+1/2", "y+3/4,-x+1/2,z+3/4", "x,-y+1/4,-z+1/4", "y+1/4,x+1/4,-z+1/2", "-x+1/4,y+1/2,-z+3/4", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z+1/4,y+1/4", "-z+1/4,-x+3/4,y+1/2", "x+3/4,-z+1/2,y+3/4", "z,-x+1/4,-y+1/4", "x+1/4,z+1/4,-y+1/2", "-z+1/4,x+1/2,-y+3/4", "-x,-z+1/2,-y", "y,z,x", "y+1/2,-z+1/4,-x+3/4", "z+1/4,y+3/4,-x", "-y+3/4,z+1/2,-x+1/4", "-z+1/2,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+3/4", "-z,y+3/4,x+1/4", "-x,-y,-z", "y-1/2,-x-1/4,-z-1/4", "x-1/4,y-3/4,-z-1/2", "-y-3/4,x-1/2,-z-3/4", "-x,y-1/4,z-1/4", "-y-1/4,-x-1/4,z-1/2", "x-1/4,-y-1/2,z-3/4", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z-1/4,-y-1/4", "z-1/4,x-3/4,-y-1/2", "-x-3/4,z-1/2,-y-3/4", "-z,x-1/4,y-1/4", "-x-1/4,-z-1/4,y-1/2", "z-1/4,-x-1/2,y-3/4", "x,z-1/2,y", "-y,-z,-x", "-y-1/2,z-1/4,x-3/4", "-z-1/4,-y-3/4,x", "y-3/4,-z-1/2,x-1/4", "z-1/2,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-3/4", "z,-y-3/4,-x-1/4", "x,y+1/2,z+1/2", "-y+1/2,x+3/4,z+3/4", "-x+1/4,-y+5/4,z+1", "y+3/4,-x+1,z+5/4", "x,-y+3/4,-z+3/4", "y+1/4,x+3/4,-z+1", "-x+1/4,y+1,-z+5/4", "-y,-x+1,-z+1/2", "z,x+1/2,y+1/2", "-x+1/2,z+3/4,y+3/4", "-z+1/4,-x+5/4,y+1", "x+3/4,-z+1,y+5/4", "z,-x+3/4,-y+3/4", "x+1/4,z+3/4,-y+1", "-z+1/4,x+1,-y+5/4", "-x,-z+1,-y+1/2", "y,z+1/2,x+1/2", "y+1/2,-z+3/4,-x+5/4", "z+1/4,y+5/4,-x+1/2", "-y+3/4,z+1,-x+3/4", "-z+1/2,-y+1,-x+1", "-y+1/4,-z+3/4,x+1/2", "z+1/4,-y+1/2,x+5/4", "-z,y+5/4,x+3/4", "-x,-y+1/2,-z+1/2", "y-1/2,-x+1/4,-z+1/4", "x-1/4,y-1/4,-z", "-y-3/4,x,-z-1/4", "-x,y+1/4,z+1/4", "-y-1/4,-x+1/4,z", "x-1/4,-y,z-1/4", "y,x,z+1/2", "-z,-x+1/2,-y+1/2", "x-1/2,-z+1/4,-y+1/4", "z-1/4,x-1/4,-y", "-x-3/4,z,-y-1/4", "-z,x+1/4,y+1/4", "-x-1/4,-z+1/4,y", "z-1/4,-x,y-1/4", "x,z,y+1/2", "-y,-z+1/2,-x+1/2", "-y-1/2,z+1/4,x-1/4", "-z-1/4,-y-1/4,x+1/2", "y-3/4,-z,x+1/4", "z-1/2,y,x", "y-1/4,z+1/4,-x+1/2", "-z-1/4,y+1/2,-x-1/4", "z,-y-1/4,-x+1/4", "x+1/2,y,z+1/2", "-y+1,x+1/4,z+3/4", "-x+3/4,-y+3/4,z+1", "y+5/4,-x+1/2,z+5/4", "x+1/2,-y+1/4,-z+3/4", "y+3/4,x+1/4,-z+1", "-x+3/4,y+1/2,-z+5/4", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x,y+1/2", "-x+1,z+1/4,y+3/4", "-z+3/4,-x+3/4,y+1", "x+5/4,-z+1/2,y+5/4", "z+1/2,-x+1/4,-y+3/4", "x+3/4,z+1/4,-y+1", "-z+3/4,x+1/2,-y+5/4", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z,x+1/2", "y+1,-z+1/4,-x+5/4", "z+3/4,y+3/4,-x+1/2", "-y+5/4,z+1/2,-x+3/4", "-z+1,-y+1/2,-x+1", "-y+3/4,-z+1/4,x+1/2", "z+3/4,-y,x+5/4", "-z+1/2,y+3/4,x+3/4", "-x+1/2,-y,-z+1/2", "y,-x-1/4,-z+1/4", "x+1/4,y-3/4,-z", "-y-1/4,x-1/2,-z-1/4", "-x+1/2,y-1/4,z+1/4", "-y+1/4,-x-1/4,z", "x+1/4,-y-1/2,z-1/4", "y+1/2,x-1/2,z+1/2", "-z+1/2,-x,-y+1/2", "x,-z-1/4,-y+1/4", "z+1/4,x-3/4,-y", "-x-1/4,z-1/2,-y-1/4", "-z+1/2,x-1/4,y+1/4", "-x+1/4,-z-1/4,y", "z+1/4,-x-1/2,y-1/4", "x+1/2,z-1/2,y+1/2", "-y+1/2,-z,-x+1/2", "-y,z-1/4,x-1/4", "-z+1/4,-y-3/4,x+1/2", "y-1/4,-z-1/2,x+1/4", "z,y-1/2,x", "y+1/4,z-1/4,-x+1/2", "-z+1/4,y,-x-1/4", "z+1/2,-y-3/4,-x+1/4", "x+1/2,y+1/2,z", "-y+1,x+3/4,z+1/4", "-x+3/4,-y+5/4,z+1/2", "y+5/4,-x+1,z+3/4", "x+1/2,-y+3/4,-z+1/4", "y+3/4,x+3/4,-z+1/2", "-x+3/4,y+1,-z+3/4", "-y+1/2,-x+1,-z", "z+1/2,x+1/2,y", "-x+1,z+3/4,y+1/4", "-z+3/4,-x+5/4,y+1/2", "x+5/4,-z+1,y+3/4", "z+1/2,-x+3/4,-y+1/4", "x+3/4,z+3/4,-y+1/2", "-z+3/4,x+1,-y+3/4", "-x+1/2,-z+1,-y", "y+1/2,z+1/2,x", "y+1,-z+3/4,-x+3/4", "z+3/4,y+5/4,-x", "-y+5/4,z+1,-x+1/4", "-z+1,-y+1,-x+1/2", "-y+3/4,-z+3/4,x", "z+3/4,-y+1/2,x+3/4", "-z+1/2,y+5/4,x+1/4", "-x+1/2,-y+1/2,-z", "y,-x+1/4,-z-1/4", "x+1/4,y-1/4,-z-1/2", "-y-1/4,x,-z-3/4", "-x+1/2,y+1/4,z-1/4", "-y+1/4,-x+1/4,z-1/2", "x+1/4,-y,z-3/4", "y+1/2,x,z", "-z+1/2,-x+1/2,-y", "x,-z+1/4,-y-1/4", "z+1/4,x-1/4,-y-1/2", "-x-1/4,z,-y-3/4", "-z+1/2,x+1/4,y-1/4", "-x+1/4,-z+1/4,y-1/2", "z+1/4,-x,y-3/4", "x+1/2,z,y", "-y+1/2,-z+1/2,-x", "-y,z+1/4,x-3/4", "-z+1/4,-y-1/4,x", "y-1/4,-z,x-1/4", "z,y,x-1/2", "y+1/4,z+1/4,-x", "-z+1/4,y+1/2,-x-3/4", "z+1/2,-y-1/4,-x-1/4"], "universal_h_m": "F d -3 c :2", "number": 228, "schoenflies": "Oh^8", "hall": "-F 4ud 2vw 3", "hermann_mauguin": "F d -3 c", "ncsym": ["x,y,z", "-y+1/2,x+1/4,z+1/4", "-x+1/4,-y+3/4,z+1/2", "y+3/4,-x+1/2,z+3/4", "x,-y+1/4,-z+1/4", "y+1/4,x+1/4,-z+1/2", "-x+1/4,y+1/2,-z+3/4", "-y,-x+1/2,-z", "z,x,y", "-x+1/2,z+1/4,y+1/4", "-z+1/4,-x+3/4,y+1/2", "x+3/4,-z+1/2,y+3/4", "z,-x+1/4,-y+1/4", "x+1/4,z+1/4,-y+1/2", "-z+1/4,x+1/2,-y+3/4", "-x,-z+1/2,-y", "y,z,x", "y+1/2,-z+1/4,-x+3/4", "z+1/4,y+3/4,-x", "-y+3/4,z+1/2,-x+1/4", "-z+1/2,-y+1/2,-x+1/2", "-y+1/4,-z+1/4,x", "z+1/4,-y,x+3/4", "-z,y+3/4,x+1/4", "-x,-y,-z", "y-1/2,-x-1/4,-z-1/4", "x-1/4,y-3/4,-z-1/2", "-y-3/4,x-1/2,-z-3/4", "-x,y-1/4,z-1/4", "-y-1/4,-x-1/4,z-1/2", "x-1/4,-y-1/2,z-3/4", "y,x-1/2,z", "-z,-x,-y", "x-1/2,-z-1/4,-y-1/4", "z-1/4,x-3/4,-y-1/2", "-x-3/4,z-1/2,-y-3/4", "-z,x-1/4,y-1/4", "-x-1/4,-z-1/4,y-1/2", "z-1/4,-x-1/2,y-3/4", "x,z-1/2,y", "-y,-z,-x", "-y-1/2,z-1/4,x-3/4", "-z-1/4,-y-3/4,x", "y-3/4,-z-1/2,x-1/4", "z-1/2,y-1/2,x-1/2", "y-1/4,z-1/4,-x", "-z-1/4,y,-x-3/4", "z,-y-3/4,-x-1/4"], "short_h_m": "Fd-3c", "hermann_mauguin_u": "Fd-3c", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z+1/2,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y+1/2,z+1/2,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "universal_h_m": "I m -3 m", "number": 229, "schoenflies": "Oh^9", "hall": "-I 4 2 3", "hermann_mauguin": "I m -3 m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z", "-z,-x,-y", "x,-z,-y", "z,x,-y", "-x,z,-y", "-z,x,y", "-x,-z,y", "z,-x,y", "x,z,y", "-y,-z,-x", "-y,z,x", "-z,-y,x", "y,-z,x", "z,y,x", "y,z,-x", "-z,y,-x", "z,-y,-x"], "short_h_m": "Im-3m", "hermann_mauguin_u": "Im-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "-z,-x,-y", "x-1/4,-z-3/4,-y-1/4", "z-1/2,x,-y-1/2", "-x-1/4,z-1/4,-y-3/4", "-z,x,y-1/2", "-x-1/4,-z-3/4,y-3/4", "z-1/2,-x,y", "x-1/4,z-1/4,y-1/4", "-y,-z,-x", "-y-1/2,z-1/2,x", "-z-3/4,-y-1/4,x-1/4", "y,-z-1/2,x-1/2", "z-1/4,y-1/4,x-1/4", "y-1/2,z,-x-1/2", "-z-3/4,y-3/4,-x-1/4", "z-3/4,-y-1/4,-x-3/4", "x+1/2,y+1/2,z+1/2", "-y+3/4,x+5/4,z+3/4", "-x+1,-y+1/2,z+1", "y+3/4,-x+3/4,z+5/4", "x+1/2,-y+1/2,-z+1", "y+3/4,x+5/4,-z+5/4", "-x+1,y+1/2,-z+1/2", "-y+3/4,-x+3/4,-z+3/4", "z+1/2,x+1/2,y+1/2", "-x+3/4,z+5/4,y+3/4", "-z+1,-x+1/2,y+1", "x+3/4,-z+3/4,y+5/4", "z+1/2,-x+1/2,-y+1", "x+3/4,z+5/4,-y+5/4", "-z+1,x+1/2,-y+1/2", "-x+3/4,-z+3/4,-y+3/4", "y+1/2,z+1/2,x+1/2", "y+1,-z+1,-x+1/2", "z+5/4,y+3/4,-x+3/4", "-y+1/2,z+1,-x+1", "-z+3/4,-y+3/4,-x+3/4", "-y+1,-z+1/2,x+1", "z+5/4,-y+5/4,x+3/4", "-z+5/4,y+3/4,x+5/4", "-x+1/2,-y+1/2,-z+1/2", "y+1/4,-x-1/4,-z+1/4", "x,y+1/2,-z", "-y+1/4,x+1/4,-z-1/4", "-x+1/2,y+1/2,z", "-y+1/4,-x-1/4,z-1/4", "x,-y+1/2,z+1/2", "y+1/4,x+1/4,z+1/4", "-z+1/2,-x+1/2,-y+1/2", "x+1/4,-z-1/4,-y+1/4", "z,x+1/2,-y", "-x+1/4,z+1/4,-y-1/4", "-z+1/2,x+1/2,y", "-x+1/4,-z-1/4,y-1/4", "z,-x+1/2,y+1/2", "x+1/4,z+1/4,y+1/4", "-y+1/2,-z+1/2,-x+1/2", "-y,z,x+1/2", "-z-1/4,-y+1/4,x+1/4", "y+1/2,-z,x", "z+1/4,y+1/4,x+1/4", "y,z+1/2,-x", "-z-1/4,y-1/4,-x+1/4", "z-1/4,-y+1/4,-x-1/4"], "universal_h_m": "I a -3 d", "number": 230, "schoenflies": "Oh^10", "hall": "-I 4bd 2c 3", "hermann_mauguin": "I a -3 d", "ncsym": ["x,y,z", "-y+1/4,x+3/4,z+1/4", "-x+1/2,-y,z+1/2", "y+1/4,-x+1/4,z+3/4", "x,-y,-z+1/2", "y+1/4,x+3/4,-z+3/4", "-x+1/2,y,-z", "-y+1/4,-x+1/4,-z+1/4", "z,x,y", "-x+1/4,z+3/4,y+1/4", "-z+1/2,-x,y+1/2", "x+1/4,-z+1/4,y+3/4", "z,-x,-y+1/2", "x+1/4,z+3/4,-y+3/4", "-z+1/2,x,-y", "-x+1/4,-z+1/4,-y+1/4", "y,z,x", "y+1/2,-z+1/2,-x", "z+3/4,y+1/4,-x+1/4", "-y,z+1/2,-x+1/2", "-z+1/4,-y+1/4,-x+1/4", "-y+1/2,-z,x+1/2", "z+3/4,-y+3/4,x+1/4", "-z+3/4,y+1/4,x+3/4", "-x,-y,-z", "y-1/4,-x-3/4,-z-1/4", "x-1/2,y,-z-1/2", "-y-1/4,x-1/4,-z-3/4", "-x,y,z-1/2", "-y-1/4,-x-3/4,z-3/4", "x-1/2,-y,z", "y-1/4,x-1/4,z-1/4", "-z,-x,-y", "x-1/4,-z-3/4,-y-1/4", "z-1/2,x,-y-1/2", "-x-1/4,z-1/4,-y-3/4", "-z,x,y-1/2", "-x-1/4,-z-3/4,y-3/4", "z-1/2,-x,y", "x-1/4,z-1/4,y-1/4", "-y,-z,-x", "-y-1/2,z-1/2,x", "-z-3/4,-y-1/4,x-1/4", "y,-z-1/2,x-1/2", "z-1/4,y-1/4,x-1/4", "y-1/2,z,-x-1/2", "-z-3/4,y-3/4,-x-1/4", "z-3/4,-y-1/4,-x-3/4"], "short_h_m": "Ia-3d", "hermann_mauguin_u": "Ia-3d", "point_group": "m-3m"}, {"symops": ["x,y,z", "1/2+x,1/2+y,z"], "universal_h_m": "C 1", "number": 1, "schoenflies": "C1^1", "hall": "P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)", "hermann_mauguin": "C 1", "ncsym": ["x, y, z"], "short_h_m": "C1", "hermann_mauguin_u": "C1", "point_group": "1"}, {"symops": ["x,y,z", "-x,-y,-z", "x,1/2+y,1/2+z", "-x,1/2-y,1/2-z"], "universal_h_m": "A -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)", "hermann_mauguin": "A -1", "ncsym": ["x, y, z", "-x, -y, -z"], "short_h_m": "A-1", "hermann_mauguin_u": "A-1", "point_group": "-1"}, {"symops": ["x, y, z", "x+1/2, y, z+1/2", "-x, -y, -z", "-x+1/2, -y, -z+1/2"], "universal_h_m": "B -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)", "hermann_mauguin": "B -1", "ncsym": ["x, y, z", "-x, -y, -z"], "short_h_m": "B-1", "hermann_mauguin_u": "B-1", "point_group": "-1"}, {"symops": ["x,y,z", "1/2-x,1/2-y,1/2-z", "1/2+x,1/2+y,1/2+z", "-x,-y,-z"], "universal_h_m": "I -1", "number": 2, "schoenflies": "D2^4", "hall": "-P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)", "hermann_mauguin": "I -1", "ncsym": ["x,y,z", "-x,-y,-z"], "short_h_m": "I-1", "hermann_mauguin_u": "I-1", "point_group": "-1"}, {"symops": ["x, y, z", "y, x, -z+1/2", "x+2/3, y+1/3, z+1/3", "y+2/3, x+1/3, -z+5/6", "x+1/3, y+2/3, z+2/3", "y+1/3, x+2/3, -z+7/6", "-x, -y, -z", "-y, -x, z-1/2", "-x+2/3, -y+1/3, -z+1/3", "-y+2/3, -x+1/3, z-1/6", "-x+1/3, -y+2/3, -z+2/3", "-y+1/3, -x+2/3, z+1/6"], "universal_h_m": "R 1 2/c 1", "number": 15, "schoenflies": "C2h^6", "hall": "-C 2yc (x+y-16/3*z,-x+y+16/3*z,1/3*z)", "hermann_mauguin": "R 1 2/c 1 ", "ncsym": ["x, y, z", "y, x, -z+1/2", "-x, -y, -z", "-y, -x, z-1/2"], "short_h_m": "R2/c", "hermann_mauguin_u": "R12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2"], "universal_h_m": "P 21 21 21 (origin shift x,y,z+1/4)", "number": 19, "schoenflies": "D2^4", "hall": " P 2ac 2ab (x,y,z+1/4)", "hermann_mauguin": "P 21 21 21 ", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2"], "short_h_m": "P2_12_12_1", "hermann_mauguin_u": "P2_12_12_1", "point_group": "222"}, {"symops": ["x, y, z", "-x, y+1/2, -z", "x+1/2, y, z+1/2", "-x+1/2, y+1/2, -z+1/2"], "universal_h_m": "B 1 21 1", "number": 4, "schoenflies": "C2^2", "hall": "P 2yb (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "B 1 21 1", "ncsym": ["x, y, z", "-x, y+1/2, -z"], "short_h_m": "B2_1", "hermann_mauguin_u": "B12_11", "point_group": "2"}, {"symops": ["x, y, z", "x+1/2, y+1/2, z", "-x, -y, -z", "-x+1/2, -y+1/2, -z"], "universal_h_m": "C -1", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)", "hermann_mauguin": "C -1", "ncsym": ["x, y, z", "-x, -y, -z"], "short_h_m": "C-1", "hermann_mauguin_u": "C-1", "point_group": "-1"}, {"symops": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y-1/2,z+1/2"], "universal_h_m": "B 1 21/m 1", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "B 1 21/m 1", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y-1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y-1/2,z+1/2"], "short_h_m": "B2_1/m", "hermann_mauguin_u": "B12_1/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,y+1/2,z+1/2"], "universal_h_m": "P 1 (-a,-b+c,b+c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-x,-1/2*y+1/2*z,1/2*y+1/2*z)", "hermann_mauguin": "P 1 ", "ncsym": ["x,y,z"], "short_h_m": "P1", "hermann_mauguin_u": "P1", "point_group": "1"}, {"symops": ["x,y,z", "x+1/2,y,z+1/2"], "universal_h_m": "P 1 (-a+c,-b,a+c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-1/2*x+1/2*z,-y,1/2*x+1/2*z)", "hermann_mauguin": "P 1 ", "ncsym": ["x,y,z"], "short_h_m": "P1", "hermann_mauguin_u": "P1", "point_group": "1"}, {"symops": ["x,y,z", "x+1/2,y+1/2,z+1/2"], "universal_h_m": "P 1 (b+c,a+c,a+b)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (-1/2*x+1/2*y+1/2*z,1/2*x-1/2*y+1/2*z,1/2*x+1/2*y-1/2*z)", "hermann_mauguin": "P 1 ", "ncsym": ["x,y,z"], "short_h_m": "P1", "hermann_mauguin_u": "P1", "point_group": "1"}, {"symops": ["x,y,z", "x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,y+1/2,z"], "universal_h_m": "P 1 (-a+b+c,a-b+c,a+b-c)", "number": 1, "schoenflies": "C1^1", "hall": " P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)", "hermann_mauguin": "P 1 ", "ncsym": ["x,y,z"], "short_h_m": "P1", "hermann_mauguin_u": "P1", "point_group": "1"}, {"symops": ["x,y,z", "-x,-y,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,-z"], "universal_h_m": "P -1 (-a+b+c,a-b+c,a+b-c)", "number": 2, "schoenflies": "Ci^1", "hall": "-P 1 (1/2*y+1/2*z,1/2*x+1/2*z,1/2*x+1/2*y)", "hermann_mauguin": "P -1 ", "ncsym": ["x,y,z", "-x,-y,-z"], "short_h_m": "P-1", "hermann_mauguin_u": "P-1", "point_group": "-1"}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2"], "universal_h_m": "P 1 2 1 (2*a+c,b,c)", "number": 3, "schoenflies": "C2^1", "hall": " P 2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2 1 ", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "P2", "hermann_mauguin_u": "P121", "point_group": "2"}, {"symops": ["x,y,z", "-x,y,-z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "universal_h_m": "C 1 2 1 (a,b,a+2*c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,y,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z"], "universal_h_m": "P 1 2 1 (c,2*a+c,b)", "number": 3, "schoenflies": "C2^1", "hall": " P 2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "P2", "hermann_mauguin_u": "P121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "C 1 2 1 (a+2*c,a,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (c-1/4,b-1/4,-a)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (z,y+1/4,-x-1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y+1/2,z", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (a-1/4,b-1/4,c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x+1/4,y+1/4,z)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "universal_h_m": "C 1 2 1 (a+c-1/4,b-1/4,c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x+1/4,y+1/4,-x+z-1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C 1 2 1 (a-1/4,b-1/4,a+2*c)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (x-1/2*z+1/4,y+1/4,1/2*z)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (c-1/4,a-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (z,x+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (-a-1/4,c-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (-x-1/4,z,y+1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 1 21 1 (c,2*a+c,b)", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "P2_1", "hermann_mauguin_u": "P12_11", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2"], "universal_h_m": "C 1 2 1 (c-1/4,a+c-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (-x+z-1/4,x+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C 1 2 1 (a+2*c-1/4,a-1/4,b)", "number": 5, "schoenflies": "C2^3", "hall": " C 2y (1/2*z,x-1/2*z+1/4,y+1/4)", "hermann_mauguin": "C 1 2 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2"], "short_h_m": "C2", "hermann_mauguin_u": "C121", "point_group": "2"}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 m 1 (2*a+c,b,c)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 m 1 ", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Pm", "hermann_mauguin_u": "P1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z", "x+1/2,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "C 1 m 1 (a,b,a+2*c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x,-y,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 m 1 (c,2*a+c,b)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 m 1 ", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Pm", "hermann_mauguin_u": "P1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "C 1 m 1 (a+2*c,a,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x,y,-z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x,y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "P 1 m 1 (b,c,2*a+c)", "number": 6, "schoenflies": "Cs^1", "hall": " P -2y (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 m 1 ", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Pm", "hermann_mauguin_u": "P1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x,y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 1 m 1 (b,a+2*c,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y,1/2*z,x-1/2*z)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "-x,y,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 m 1 (c-1/4,b-1/4,-a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (z,y+1/4,-x-1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 1 c 1 (2*a+c,b,c)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 c 1 ", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Pc", "hermann_mauguin_u": "P1c1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 m 1 (a-1/4,b-1/4,a+2*c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x-1/2*z+1/4,y+1/4,1/2*z)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x,-y,z+1/2"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C 1 m 1 (a+c-1/4,b-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x+1/4,y+1/4,-x+z-1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C 1 m 1 (a-1/4,b-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (x+1/4,y+1/4,z)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C 1 m 1 (-a-1/4,c-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (-x-1/4,z,y+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z", "x,y+1/2,-z"], "universal_h_m": "P 1 c 1 (c,2*a+c,b)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 c 1 ", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Pc", "hermann_mauguin_u": "P1c1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "x,y+1/2,-z", "x+1/2,y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C 1 m 1 (a+2*c-1/4,a-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (1/2*z,x-1/2*z+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x+1/2,y,-z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C 1 m 1 (c-1/4,a+c-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (-x+z-1/4,x+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C 1 m 1 (c-1/4,a-1/4,b)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (z,x+1/4,y+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "x,y+1/2,-z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x,y,z+1/2"], "universal_h_m": "P 1 c 1 (b,c,2*a+c)", "number": 7, "schoenflies": "Cs^2", "hall": " P -2yc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 c 1 ", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Pc", "hermann_mauguin_u": "P1c1", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,z"], "universal_h_m": "C 1 m 1 (b-1/4,-a-1/4,c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,-x-1/4,z)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,z"], "universal_h_m": "C 1 m 1 (b-1/4,a+2*c-1/4,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,1/2*z,x-1/2*z+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,z"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C 1 m 1 (b-1/4,c-1/4,a+c)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,-x+z-1/4,x+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,z+1/2"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,z+1/2"], "universal_h_m": "C 1 m 1 (b-1/4,c-1/4,a)", "number": 8, "schoenflies": "Cs^3", "hall": " C -2y (y+1/4,z,x+1/4)", "hermann_mauguin": "C 1 m 1 ", "ncsym": ["x,y,z", "-x,y,z+1/2"], "short_h_m": "Cm", "hermann_mauguin_u": "C1m1", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 1 2/m 1 (2*a+c,b,c)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "C 1 2/m 1 (a,b,a+2*c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x-1/2*z,y,1/2*z)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y,-z", "-x,-y,-z", "x,-y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "P 1 2/m 1 (c,2*a+c,b)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "x,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2"], "universal_h_m": "C 1 2/m 1 (a+2*c,a,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (1/2*z,x-1/2*z,y)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z", "-x,-y,-z", "x,y,-z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "P 1 2/m 1 (b,c,2*a+c)", "number": 10, "schoenflies": "C2h^1", "hall": "-P 2y (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 2/m 1 ", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "P2/m", "hermann_mauguin_u": "P12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b,a+2*c,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y,1/2*z,x-1/2*z)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "x,-y,-z", "-x,-y,-z", "-x,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (c-1/4,b+1/4,-a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (z,y-1/4,-x-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z"], "universal_h_m": "C 1 2/m 1 (a-1/4,b+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x+1/4,y-1/4,z)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (a+c-1/4,b+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x+1/4,y-1/4,-x+z-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,-y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z+1/2"], "universal_h_m": "C 1 2/m 1 (a-1/4,b+1/4,a+2*c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (x-1/2*z+1/4,y-1/4,1/2*z)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z", "-x,-y,-z", "x,-y+1/2,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x,y+1/2,-z"], "universal_h_m": "C 1 2/m 1 (c-1/4,a+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (z,x+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z"], "universal_h_m": "C 1 2/m 1 (-a-1/4,c+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (-x-1/4,z,y-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "P 1 21/m 1 (c,2*a+c,b)", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21/m 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"], "short_h_m": "P2_1/m", "hermann_mauguin_u": "P12_1/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "C 1 2/m 1 (c-1/4,a+c+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (-x+z-1/4,x+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,-y,-z", "x,y+1/2,-z", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z"], "universal_h_m": "C 1 2/m 1 (a+2*c-1/4,a+1/4,b)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (1/2*z,x-1/2*z+1/4,y-1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,-y,-z", "x,y,-z+1/2"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "P 1 21/m 1 (b,c,2*a+c)", "number": 11, "schoenflies": "C2h^2", "hall": "-P 2yb (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 21/m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"], "short_h_m": "P2_1/m", "hermann_mauguin_u": "P12_1/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y,z+1/2"], "universal_h_m": "C 1 2/m 1 (b-1/4,c+1/4,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,z,x+1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "x+1/2,-y,-z", "-x,-y,-z", "-x,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b-1/4,-a+1/4,c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,-x-1/4,z)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C 1 2/m 1 (b-1/4,c+1/4,a+c)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,-x+z-1/4,x+1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+1/2,y,z", "x,y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "-x,y,z+1/2", "x+1/2,y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z"], "universal_h_m": "C 1 2/m 1 (b-1/4,a+2*c+1/4,a)", "number": 12, "schoenflies": "C2h^3", "hall": "-C 2y (y-1/4,1/2*z,x-1/2*z+1/4)", "hermann_mauguin": "C 1 2/m 1 ", "ncsym": ["x,y,z", "x+1/2,-y,-z", "-x,-y,-z", "-x+1/2,y,z"], "short_h_m": "C2/m", "hermann_mauguin_u": "C12/m1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 1 2/c 1 (2*a+c,b,c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 2/c 1 ", "ncsym": ["x,y,z", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,z+1/2"], "short_h_m": "P2/c", "hermann_mauguin_u": "P12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x+1/2,y,-z", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z"], "universal_h_m": "P 1 2/c 1 (c,2*a+c,b)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 2/c 1 ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "-x,-y,-z", "x+1/2,y,-z"], "short_h_m": "P2/c", "hermann_mauguin_u": "P12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "x,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x,y,z+1/2"], "universal_h_m": "P 1 2/c 1 (b,c,2*a+c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 2/c 1 ", "ncsym": ["x,y,z", "x,-y+1/2,-z", "-x,-y,-z", "-x,y+1/2,z"], "short_h_m": "P2/c", "hermann_mauguin_u": "P12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 1 21/c 1 (2*a+c,b,c)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "P 1 21/c 1 ", "ncsym": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P12_1/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z+1/2"], "universal_h_m": "P 1 21/c 1 (c,2*a+c,b)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (-1/2*x+z,1/2*x,y)", "hermann_mauguin": "P 1 21/c 1 ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P12_1/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "P 1 21/c 1 (b,c,2*a+c)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (y,-1/2*x+z,1/2*x)", "hermann_mauguin": "P 1 21/c 1 ", "ncsym": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P12_1/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "A m m 2 (a,b+1/4,c-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (x,y-1/4,z+1/4)", "hermann_mauguin": "A m m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Amm2", "hermann_mauguin_u": "Amm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,z", "-x,y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x,-y,z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "A e m 2 (b,-a+1/4,c-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (y-1/4,-x,z+1/4)", "hermann_mauguin": "A e m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Aem2", "hermann_mauguin_u": "Aem2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,y,z", "x+1/2,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I m a 2 (a-1/4,b-1/4,c+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I m a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Ima2", "hermann_mauguin_u": "Ima2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m 2 (a,b-1/4,c-1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x,y+1/4,z+1/4)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z", "x,-y,z+1/2"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y+1/2,z", "x,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "A e m 2 (a,b+1/4,c-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (x,y-1/4,z+1/4)", "hermann_mauguin": "A e m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Aem2", "hermann_mauguin_u": "Aem2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,z", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,z+1/2", "-x,y,z+1/2"], "universal_h_m": "A m m 2 (b,-a+1/4,c-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (y-1/4,-x,z+1/4)", "hermann_mauguin": "A m m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Amm2", "hermann_mauguin_u": "Amm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-x,y,z+1/2"], "universal_h_m": "I m a 2 (b-1/4,-a-1/4,c+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (y+1/4,-x-1/4,z-1/4)", "hermann_mauguin": "I m a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Ima2", "hermann_mauguin_u": "Ima2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "-x,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m 2 (a+1/4,b,c+1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x-1/4,y,z-1/4)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y,z+1/2", "x,-y,z"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,y,z+1/2", "x,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,y+1/2,z", "x,y+1/2,-z+1/2"], "universal_h_m": "A e m 2 (-a,c+1/4,b-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (-x,z+1/4,y-1/4)", "hermann_mauguin": "A e m 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Aem2", "hermann_mauguin_u": "Aem2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z"], "universal_h_m": "A m m 2 (b,c+1/4,a-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (y-1/4,z+1/4,x)", "hermann_mauguin": "A m m 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Amm2", "hermann_mauguin_u": "Amm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z"], "universal_h_m": "I m a 2 (b-1/4,c-1/4,a+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (y+1/4,z-1/4,x+1/4)", "hermann_mauguin": "I m a 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Ima2", "hermann_mauguin_u": "Ima2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2"], "universal_h_m": "F m m 2 (b,c-1/4,a-1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y+1/4,z+1/4,x)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x,y,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "A m m 2 (-a,c+1/4,b-1/4)", "number": 38, "schoenflies": "C2v^14", "hall": " A 2 -2 (-x,z+1/4,y-1/4)", "hermann_mauguin": "A m m 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Amm2", "hermann_mauguin_u": "Amm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,-z", "-x,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "A e m 2 (b,c+1/4,a-1/4)", "number": 39, "schoenflies": "C2v^15", "hall": " A 2 -2b (y-1/4,z+1/4,x)", "hermann_mauguin": "A e m 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Aem2", "hermann_mauguin_u": "Aem2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,y,z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,y+1/2,-z"], "universal_h_m": "I m a 2 (-a-1/4,c-1/4,b+1/4)", "number": 46, "schoenflies": "C2v^22", "hall": " I 2 -2a (-x-1/4,z-1/4,y+1/4)", "hermann_mauguin": "I m a 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Ima2", "hermann_mauguin_u": "Ima2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2"], "universal_h_m": "F m m 2 (b+1/4,c,a+1/4)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y,z-1/4,x-1/4)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y,z", "-x,y+1/2,-z"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m 2 (a+1/4,b+1/4,c+1/2)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (x-1/4,y-1/4,z+1/2)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "-x,-y,z", "-x,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y+1/2,z", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "F m m 2 (b+1/4,c+1/4,a+1/2)", "number": 42, "schoenflies": "C2v^18", "hall": " F 2 -2 (y-1/4,z+1/2,x-1/4)", "hermann_mauguin": "F m m 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z", "-x,y+1/2,z", "-x,y,-z"], "short_h_m": "Fmm2", "hermann_mauguin_u": "Fmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C m m 2 (a-1/4,b-1/4,c)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m m 2 ", "ncsym": ["x,y,z", "-x,-y,z", "-x+1/2,y,z", "x+1/2,-y,z"], "short_h_m": "Cmm2", "hermann_mauguin_u": "Cmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "C m m 2 (b-1/4,c-1/4,a)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m m 2 ", "ncsym": ["x,y,z", "x,y,-z+1/2", "-x,y,z+1/2", "-x,y,-z"], "short_h_m": "Cmm2", "hermann_mauguin_u": "Cmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "A e a 2 (a,b+1/4,c-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (x,y-1/4,z+1/4)", "hermann_mauguin": "A e a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Aea2", "hermann_mauguin_u": "Aea2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "x+1/2,-y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b-1/4,-a-1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b a 2 (a-1/4,b-1/4,c+1/4)", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I b a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Iba2", "hermann_mauguin_u": "Iba2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y+1/2,z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x,-y+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "A e a 2 (b,-a+1/4,c-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (y-1/4,-x,z+1/4)", "hermann_mauguin": "A e a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"], "short_h_m": "Aea2", "hermann_mauguin_u": "Aea2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c 21 (a-1/4,b-1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x,y+1/2,z", "x,-y+1/2,z+1/2"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "-x,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c 21 (-a-1/4,c-1/4,b)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "A e a 2 (b,c+1/4,a-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (y-1/4,z+1/4,x)", "hermann_mauguin": "A e a 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Aea2", "hermann_mauguin_u": "Aea2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "I b a 2 (b-1/4,c-1/4,a+1/4)", "number": 45, "schoenflies": "C2v^21", "hall": " I 2 -2c (y+1/4,z-1/4,x+1/4)", "hermann_mauguin": "I b a 2 ", "ncsym": ["x,y,z", "x,y+1/2,-z+1/2", "-x,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Iba2", "hermann_mauguin_u": "Iba2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y,-z", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "A e a 2 (-a,c+1/4,b-1/4)", "number": 41, "schoenflies": "C2v^17", "hall": " A 2 -2ab (-x,z+1/4,y-1/4)", "hermann_mauguin": "A e a 2 ", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Aea2", "hermann_mauguin_u": "Aea2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "x+1/2,y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b-1/4,c-1/4,a)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "x+1/2,y,-z", "-x+1/2,y+1/2,z", "-x,y+1/2,-z"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C c c 2 (a-1/4,b-1/4,c)", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c (x+1/4,y+1/4,z)", "hermann_mauguin": "C c c 2 ", "ncsym": ["x,y,z", "-x,-y,z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "short_h_m": "Ccc2", "hermann_mauguin_u": "Ccc2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C c c 2 (b-1/4,c-1/4,a)", "number": 37, "schoenflies": "C2v^13", "hall": " C 2 -2c (y+1/4,z,x+1/4)", "hermann_mauguin": "C c c 2 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "-x,y,-z"], "short_h_m": "Ccc2", "hermann_mauguin_u": "Ccc2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "-x,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "A m a 2 (a+1/4,b+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (x-1/4,y-1/4,z+1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c 21 (a,b+1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (x,y-1/4,z)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m 2 (a,b-1/4,c)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (x,y+1/4,z)", "hermann_mauguin": "I m m 2 ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Imm2", "hermann_mauguin_u": "Imm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b+1/4,-a+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,-x+1/4,z+1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b,-a+1/4,c)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y-1/4,-x,z)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "-x+1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m 2 (a-1/4,b,c+1/4)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (x+1/4,y,z-1/4)", "hermann_mauguin": "I m m 2 ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Imm2", "hermann_mauguin_u": "Imm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "x,y,-z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c 21 (b,c+1/4,a)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (y-1/4,z,x)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "x,y,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b+1/4,c+1/4,a-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,z+1/4,x-1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z", "-x+1/2,y,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "I m m 2 (b,c-1/4,a)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (y+1/4,z,x)", "hermann_mauguin": "I m m 2 ", "ncsym": ["x,y,z", "x,y,-z", "-x,y+1/2,z+1/2", "-x,y+1/2,-z+1/2"], "short_h_m": "Imm2", "hermann_mauguin_u": "Imm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x,y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "A m a 2 (-a+1/4,c+1/4,b-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (-x+1/4,z+1/4,y-1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "-x,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c 21 (-a,c+1/4,b)", "number": 36, "schoenflies": "C2v^12", "hall": " C 2c -2 (-x,z,y-1/4)", "hermann_mauguin": "C m c 21 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "short_h_m": "Cmc2_1", "hermann_mauguin_u": "Cmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "I m m 2 (b-1/4,c,a+1/4)", "number": 44, "schoenflies": "C2v^20", "hall": " I 2 -2 (y,z-1/4,x+1/4)", "hermann_mauguin": "I m m 2 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z", "-x,y,z", "-x+1/2,y+1/2,-z"], "short_h_m": "Imm2", "hermann_mauguin_u": "Imm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "-x+1/2,y,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "A m a 2 (a,b+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (x,y-1/4,z+1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b,-a+1/4,c-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,-x,z+1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "-x,-y,z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/2,y,-z", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "A m a 2 (b,c+1/4,a-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (y-1/4,z+1/4,x)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "-x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "A m a 2 (-a,c+1/4,b-1/4)", "number": 40, "schoenflies": "C2v^16", "hall": " A 2 -2a (-x,z+1/4,y-1/4)", "hermann_mauguin": "A m a 2 ", "ncsym": ["x,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z"], "short_h_m": "Ama2", "hermann_mauguin_u": "Ama2", "point_group": "mm2"}, {"symops": ["x,y,z", "x,-y,-z", "-x,y,-z", "-x,-y,z", "-x+1/2,-y,-z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x,y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2"], "universal_h_m": "C c c m (c,a,b-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (z+1/4,x,y)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,z", "x,-y,-z", "-x,-y+1/2,-z", "x,-y+1/2,z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,y,z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2"], "universal_h_m": "C c c m (b,c,a-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (y,z+1/4,x)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "C c c m (a,b,c-1/4)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (x,y,z+1/4)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a-1/4,b-1/4,c-1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m m m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Fmmm", "hermann_mauguin_u": "Fmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x,y,z", "x+1/2,-y+1/2,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C c c m (c-1/4,a-1/4,b)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (z,x+1/4,y+1/4)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y,-z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C c c m (b-1/4,c-1/4,a)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (y+1/4,z,x+1/4)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C c c m (a-1/4,b-1/4,c)", "number": 66, "schoenflies": "D2h^20", "hall": "-C 2 2c (x+1/4,y+1/4,z)", "hermann_mauguin": "C c c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Cccm", "hermann_mauguin_u": "Cccm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m m (a+1/4,b-1/4,c+1/4)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I m m m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Immm", "hermann_mauguin_u": "Immm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a+1/4,b+1/4,c)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x-1/4,y-1/4,z)", "hermann_mauguin": "F m m m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y,-z", "-x,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Fmmm", "hermann_mauguin_u": "Fmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x,-y+1/2,z", "x,y+1/2,z+1/2", "-x,-y,z+1/2", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "F m m m (a+1/2,b+1/4,c+1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/2,y-1/4,z-1/4)", "hermann_mauguin": "F m m m ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z", "x+1/2,-y,z"], "short_h_m": "Fmmm", "hermann_mauguin_u": "Fmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y,z", "x,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "F m m m (a-1/4,b+1/2,c+1/4)", "number": 69, "schoenflies": "D2h^23", "hall": "-F 2 2 (x+1/4,y+1/2,z-1/4)", "hermann_mauguin": "F m m m ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z", "x,-y,z"], "short_h_m": "Fmmm", "hermann_mauguin_u": "Fmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "I b a m (a,b,c+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (x,y,z-1/4)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "x,y,-z", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "C m m m (a-1/4,b-1/4,c)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m m m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "short_h_m": "Cmmm", "hermann_mauguin_u": "Cmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "universal_h_m": "I b a m (a+1/4,b-1/4,c+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z", "x+1/2,-y,z"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "x,-y,-z", "-x,y,-z", "-x,-y,z", "-x+1/2,-y,-z", "-x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x,y+1/2,-z+1/2"], "universal_h_m": "I b a m (c,a,b+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (z-1/4,x,y)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x,y,z", "x,-y+1/2,z", "x,y,-z+1/2", "x,y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z", "-x,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C m m m (c-1/4,a-1/4,b)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m m m ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2"], "short_h_m": "Cmmm", "hermann_mauguin_u": "Cmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,z", "x+1/2,-y+1/2,z", "x+1/2,y,-z+1/2", "x+1/2,y+1/2,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "I b a m (c+1/4,a-1/4,b+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (z-1/4,x-1/4,y+1/4)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y,z+1/2"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y,-z", "-x,-y,z", "x,-y,-z", "-x,-y+1/2,-z", "x,-y+1/2,z", "x,y+1/2,-z", "-x,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2"], "universal_h_m": "I b a m (b,c,a+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (y,z-1/4,x)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y,-z+1/2", "-x+1/2,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y,z", "x,y,-z+1/2", "-x+1/2,y,z", "x+1/2,y,z+1/2", "-x,y,-z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "C m m m (b-1/4,c-1/4,a)", "number": 65, "schoenflies": "D2h^19", "hall": "-C 2 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m m m ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Cmmm", "hermann_mauguin_u": "Cmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y,-z+1/2", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "x,-y+1/2,z", "x,y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x,y+1/2,-z", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y,z+1/2", "x+1/2,y,-z", "-x,y,z+1/2"], "universal_h_m": "I b a m (b+1/4,c-1/4,a+1/4)", "number": 72, "schoenflies": "D2h^26", "hall": "-I 2 2c (y+1/4,z-1/4,x-1/4)", "hermann_mauguin": "I b a m ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Ibam", "hermann_mauguin_u": "Ibam", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z", "x,y,-z+1/2", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z", "-x,-y,-z", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,-z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b-1/4,c-1/4,a)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,-y+1/2,z", "-x+1/2,y,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z", "x,y,-z+1/2", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,-y,z+1/2", "-x+1/2,y+1/2,-z", "-x,-y,-z", "-x+1/2,y+1/2,z+1/2", "x,y+1/2,-z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (c-1/4,b-1/4,-a)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z,y+1/4,-x-1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (a-1/4,b-1/4,c)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x+1/2,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z+1/2", "x,-y,-z+1/2", "-x+1/2,-y+1/2,z", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z", "-x+1/2,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z", "x+1/2,-y,-z", "-x,-y+1/2,z+1/2", "-x,-y,-z", "x+1/2,-y+1/2,z+1/2", "-x,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (-a-1/4,c-1/4,b)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x+1/2,-y+1/2,z", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "-x+1/2,-y,z+1/2", "-x,-y,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (c-1/4,a-1/4,b)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x+1/2,-y+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/2,y,-z", "x,-y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y,-z+1/2", "x,-y+1/2,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y,z+1/2", "-x,y+1/2,-z", "x+1/2,-y,-z+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b-1/4,-a-1/4,c)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y,z"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x+1/2,-y,z", "-x,-y+1/2,-z+1/2", "-x+1/2,y+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y+1/2,-z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "-x+1/2,y,z+1/2", "x,-y,z+1/2", "x+1/2,y,-z"], "universal_h_m": "C m c e (c-1/4,a-1/4,b)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (z,x+1/4,y+1/4)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x+1/2,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x+1/2,y,-z", "-x+1/2,y,z+1/2", "x,-y,z+1/2"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "x,-y,-z+1/2", "-x,-y+1/2,z", "-x+1/2,-y,-z+1/2", "x+1/2,-y+1/2,z", "-x+1/2,y,z", "x+1/2,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,-y,-z", "-x+1/2,-y+1/2,z+1/2", "-x,-y,-z", "x,-y+1/2,z+1/2", "-x,y,z+1/2", "x,y+1/2,-z"], "universal_h_m": "C m c e (-a-1/4,c-1/4,b)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (-x-1/4,z,y+1/4)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x,-y,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,y+1/2,-z", "-x,y,z+1/2", "x,-y+1/2,z+1/2"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,-y,-z+1/2", "x,-y+1/2,z+1/2", "x,y,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,-y+1/2,z", "x+1/2,y,-z", "-x,y+1/2,z"], "universal_h_m": "C m c e (b-1/4,c-1/4,a)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (y+1/4,z,x+1/4)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x+1/2,-y,z", "x,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y,-z", "x+1/2,y,-z", "-x,y+1/2,z", "x+1/2,-y+1/2,z"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x+1/2,y,-z", "x,-y,-z+1/2", "-x+1/2,-y+1/2,-z", "x,y+1/2,-z+1/2", "x,-y+1/2,z", "-x+1/2,y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z", "x+1/2,y,-z+1/2", "x+1/2,-y,z", "-x,y,z+1/2"], "universal_h_m": "C m c e (b-1/4,-a-1/4,c)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (y+1/4,-x-1/4,z)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x,-y,-z+1/2", "-x+1/2,y,-z", "-x,-y,-z", "x+1/2,y,-z+1/2", "-x,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,y,-z+1/2", "-x+1/2,y,z", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "x,y+1/2,-z+1/2", "-x,y+1/2,z", "x,-y,z+1/2"], "universal_h_m": "C m c e (a-1/4,b-1/4,c)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (x+1/4,y+1/4,z)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z", "-x,y,-z+1/2", "-x,-y,-z", "x,y+1/2,-z+1/2", "-x,y+1/2,z", "x,-y,z+1/2"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x,-y+1/2,z", "-x+1/2,y,-z", "-x,-y+1/2,-z+1/2", "-x+1/2,y,z+1/2", "x,y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y,z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x,-y,-z", "-x+1/2,y+1/2,z", "x,y+1/2,-z", "x+1/2,-y,z"], "universal_h_m": "C m c e (c-1/4,b-1/4,-a)", "number": 64, "schoenflies": "D2h^18", "hall": "-C 2ac 2 (z,y+1/4,-x-1/4)", "hermann_mauguin": "C m c e ", "ncsym": ["x,y,z", "-x,-y+1/2,z", "x+1/2,-y+1/2,-z", "-x+1/2,y,-z", "-x,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y,z"], "short_h_m": "Cmce", "hermann_mauguin_u": "Cmce", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y,-z+1/2", "-x+1/2,y,-z+1/2", "-x,-y,z", "-x+1/2,-y,-z+1/2", "-x,y,z", "x,-y,z", "x+1/2,y,-z+1/2", "x,y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x,-y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "-x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (c+1/2,a-1/4,b+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z-1/4,x+1/2,y+1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "-x,-y,z", "-x,-y+1/2,-z+1/2", "x,-y,z", "-x,y,z", "x,y+1/2,-z+1/2", "x+1/2,y,z+1/2", "-x+1/2,y+1/2,-z", "x+1/2,-y+1/2,-z", "-x+1/2,-y,z+1/2", "-x+1/2,-y+1/2,-z", "x+1/2,-y,z+1/2", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,-z"], "universal_h_m": "C m c m (-a+1/2,c-1/4,b+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (-x+1/2,z-1/4,y+1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y,z", "x,-y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z+1/2", "x,y,-z+1/2", "-x,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m (a,b,c-1/4)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x,y,z+1/4)", "hermann_mauguin": "I m m m ", "ncsym": ["x,y,z", "-x,-y,z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,y+1/2,-z", "-x,y,z", "x,-y,z"], "short_h_m": "Immm", "hermann_mauguin_u": "Immm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,z", "x,-y,-z", "-x+1/2,-y+1/2,-z", "x,-y,z", "x,y,-z", "-x+1/2,y+1/2,z", "x+1/2,y,z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,-z+1/2", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b+1/2,c-1/4,a+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,z-1/4,x+1/2)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z+1/2", "-x+1/2,y,-z+1/2", "x,-y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "x,-y,z", "-x+1/2,y,z+1/2", "x+1/2,y+1/2,z", "-x,-y+1/2,z+1/2", "-x,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z", "x+1/2,-y+1/2,z", "-x,y+1/2,z+1/2"], "universal_h_m": "C m c m (b+1/2,-a-1/4,c+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (y+1/4,-x+1/2,z-1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,-y,z", "x,-y,-z", "-x+1/2,y,-z", "-x+1/2,-y,-z", "x,y,-z", "-x+1/2,y,z", "x,-y,z", "x+1/2,y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "I m m m (a-1/4,b,c)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x+1/4,y,z)", "hermann_mauguin": "I m m m ", "ncsym": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y,-z", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y+1/2,z+1/2", "x,-y,z"], "short_h_m": "Immm", "hermann_mauguin_u": "Immm", "point_group": "mmm"}, {"symops": ["x,y,z", "x+1/2,-y+1/2,-z", "-x+1/2,-y+1/2,z", "-x,y,-z", "-x+1/2,-y+1/2,-z", "-x,y,z", "x,y,-z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,-y,z+1/2", "-x,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "-x,y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (c+1/2,b-1/4,-a+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (z-1/4,y+1/4,-x+1/2)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z+1/2", "x,-y+1/2,-z+1/2", "-x,y,-z", "-x,-y+1/2,-z+1/2", "x,y,-z", "-x,y,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z", "-x+1/2,y+1/2,z", "x+1/2,-y,z+1/2"], "universal_h_m": "C m c m (a+1/2,b-1/4,c+1/4)", "number": 63, "schoenflies": "D2h^17", "hall": "-C 2c 2 (x+1/2,y+1/4,z-1/4)", "hermann_mauguin": "C m c m ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Cmcm", "hermann_mauguin_u": "Cmcm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,-y+1/2,z", "x,-y+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "x,y,-z", "-x,y,z", "x,-y+1/2,z", "x+1/2,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "I m m m (a,b-1/4,c)", "number": 71, "schoenflies": "D2h^25", "hall": "-I 2 2 (x,y+1/4,z)", "hermann_mauguin": "I m m m ", "ncsym": ["x,y,z", "-x+1/2,-y,z+1/2", "x+1/2,-y,-z+1/2", "-x,y,-z", "-x+1/2,-y,-z+1/2", "x,y,-z", "-x,y,z", "x+1/2,-y,z+1/2"], "short_h_m": "Immm", "hermann_mauguin_u": "Immm", "point_group": "mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2"], "universal_h_m": "I 4/m (a+b,-a+b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z"], "universal_h_m": "P 4/m (a+b,-a+b,c)", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z"], "short_h_m": "P4/m", "hermann_mauguin_u": "P4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2"], "universal_h_m": "I 4/m (a+b+1/2,-a+b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2"], "universal_h_m": "P 42/m (a+b,-a+b,c)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"], "short_h_m": "P4_2/m", "hermann_mauguin_u": "P4_2/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2"], "universal_h_m": "I 4/m (a+1/2,b,c)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/2,y,z)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "universal_h_m": "I 4/m (a+1/2,b,c-1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/2,y,z+1/4)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "universal_h_m": "P 4/m (a+b,-a+b+1/2,c)", "number": 83, "schoenflies": "C4h^1", "hall": "-P 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "short_h_m": "P4/m", "hermann_mauguin_u": "P4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "universal_h_m": "I 4/m (a-1/4,b-1/4,c+1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z"], "universal_h_m": "I 4/m (a+b+1/2,-a+b,c-1/4)", "number": 87, "schoenflies": "C4h^5", "hall": "-I 4 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)", "hermann_mauguin": "I 4/m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"], "short_h_m": "I4/m", "hermann_mauguin_u": "I4/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z"], "universal_h_m": "P 42/m (a+b,-a+b,c-1/4)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)", "hermann_mauguin": "P 42/m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z"], "short_h_m": "P4_2/m", "hermann_mauguin_u": "P4_2/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2"], "universal_h_m": "P 42/m (a+b,-a+b+1/2,c)", "number": 84, "schoenflies": "C4h^2", "hall": "-P 4c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m ", "ncsym": ["x,y,z", "-y,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x,z+1/2", "-x,-y,-z", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x,-z+1/2"], "short_h_m": "P4_2/m", "hermann_mauguin_u": "P4_2/m", "point_group": "4/m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "y+1/2,x,z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y,z+1/2", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y+1/2,z+1/2"], "universal_h_m": "I 4/m m m (a+b,-a+b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z", "-x,y,z", "-y,-x,z", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z"], "universal_h_m": "P 4/m m m (a+b,-a+b,c)", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m m m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z", "-y,-x,z", "x,-y,z", "y,x,z"], "short_h_m": "P4/mmm", "hermann_mauguin_u": "P4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z+1/2", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y,-z", "y+1/2,x,-z", "-x+1/2,y,-z", "-x+1/2,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x,-z+1/2", "y+1/2,x,z", "-x+1/2,y,z", "-y+1/2,-x,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y+1/2,-z", "y,x+1/2,-z", "-x,y+1/2,-z", "-x,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "y,x+1/2,z", "-x,y+1/2,z", "-y,-x+1/2,z", "x,-y+1/2,z"], "universal_h_m": "I 4/m c m (a+b,-a+b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z+1/2", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b,c)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 4/m c c ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z+1/2", "y,x,-z+1/2", "-x,y,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z", "x,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2"], "short_h_m": "P4/mcc", "hermann_mauguin_u": "P4/mcc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m (a,b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x,y,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "y,x,z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2", "y+1/2,x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I 4/m m m (a+b+1/2,-a+b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "y,x,z", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-y,-x,-z", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z"], "universal_h_m": "P 4/m m m (a+b,-a+b+1/2,c)", "number": 123, "schoenflies": "D4h^1", "hall": "-P 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"], "short_h_m": "P4/mmm", "hermann_mauguin_u": "P4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "y,x,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"], "universal_h_m": "I 4/m c m (a-1/4,b-1/4,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z", "y,x,-z", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z", "y+1/2,-x,-z", "x+1/2,y,-z", "-y+1/2,x,-z", "y+1/2,x,z", "-x+1/2,y,z", "-y+1/2,-x,z", "x+1/2,-y,z", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y+1/2,-z", "y,-x+1/2,-z", "x,y+1/2,-z", "-y,x+1/2,-z", "y,x+1/2,z", "-x,y+1/2,z", "-y,-x+1/2,z", "x,-y+1/2,z"], "universal_h_m": "I 4/m c m (a+b,-a+b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-y,-x,-z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z+1/2", "-y,-x,z+1/2", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b,c+1/4)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "P 4/m c c ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4/mcc", "hermann_mauguin_u": "P4/mcc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x,-z", "x,y,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "y,x,z+1/2", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y+1/2,-z", "y,x+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "y,x+1/2,z", "-x,y,z", "-y+1/2,-x,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y+1/2,-z+1/2", "-y,x,-z+1/2", "y+1/2,x,z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z"], "universal_h_m": "I 4/m c m (a+b+1/2,-a+b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z", "x,y,-z", "-y+1/2,x,-z", "y,x,z+1/2", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2"], "universal_h_m": "P 4/m c c (a+b,-a+b+1/2,c)", "number": 124, "schoenflies": "D4h^2", "hall": "-P 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 4/m c c ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4/mcc", "hermann_mauguin_u": "P4/mcc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "I 4/m m m (a-1/4,b-1/4,c+1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/2,b,c-1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/2,y,z+1/4)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z", "x+1/2,-y+1/2,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/2,b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/2,y,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x,-z", "x+1/2,y+1/2,-z", "-y,x,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "y,x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 42/m c m (a+b,-a+b,c)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m c m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"], "short_h_m": "P4_2/mcm", "hermann_mauguin_u": "P4_2/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "-x,y,z", "-y+1/2,-x+1/2,z", "x,-y,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/2,b,c)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x+1/2,y,z)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-y,-x,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "y,x,z+1/2"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "y,x,z", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z", "-y+1/2,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b,c)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z)", "hermann_mauguin": "P 42/m m c ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"], "short_h_m": "P4_2/mmc", "hermann_mauguin_u": "P4_2/mmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x+1/2,z", "-x,-y,z", "y+1/2,-x+1/2,z", "x,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x+1/2,-z", "x,y,-z", "-y+1/2,x+1/2,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y+1/2,z+1/2", "y,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x,-z+1/2", "-x+1/2,y+1/2,z", "-y,-x,z", "x+1/2,-y+1/2,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/2,b,c)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x+1/2,y,z)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-y,-x,-z", "-x,-y,-z", "y,-x,-z+1/2", "x,y,-z", "-y,x,-z+1/2", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "y,x,z"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "y,x,z+1/2", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z+1/2", "x+1/2,-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x,y,-z+1/2", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "y,x+1/2,z", "-x,y,z", "-y+1/2,-x,z", "x+1/2,-y+1/2,z", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x,-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z", "y+1/2,x,z", "-x+1/2,y+1/2,z", "-y,-x+1/2,z", "x,-y,z"], "universal_h_m": "I 4/m c m (a+b+1/2,-a+b,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z", "x,-y,-z+1/2", "y,x,-z", "-x,y,-z+1/2", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "y,x,z+1/2", "-x,y,z", "-y,-x,z+1/2", "x,-y,z", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x+1/2,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+1/2,y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z"], "universal_h_m": "P 42/m c m (a+b,-a+b,c+1/4)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y,-1/2*x+1/2*y,z-1/4)", "hermann_mauguin": "P 42/m c m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y+1/2,z", "y,x,z+1/2"], "short_h_m": "P4_2/mcm", "hermann_mauguin_u": "P4_2/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "y,x,z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z+1/2", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-y,-x,-z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z"], "universal_h_m": "P 42/m c m (a+b,-a+b+1/2,c)", "number": 132, "schoenflies": "D4h^10", "hall": "-P 4c 2c (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m c m ", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4_2/mcm", "hermann_mauguin_u": "P4_2/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "x,-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+1/2,y,-z", "-y,-x,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "-x+1/2,y,z+1/2", "-y,-x,z+1/2", "x,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "-y+1/2,x,z+1/2", "-x,-y,z+1/2", "y,-x+1/2,z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "y,x,z"], "universal_h_m": "I 4/m c m (a+1/4,b-1/4,c+1/4)", "number": 140, "schoenflies": "D4h^18", "hall": "-I 4 2c (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m c m ", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z", "y,x,-z+1/2", "-x+1/2,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z+1/2", "x+1/2,-y,z", "y+1/2,x+1/2,z+1/2"], "short_h_m": "I4/mcm", "hermann_mauguin_u": "I4/mcm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "-y,-x,-z+1/2", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "x+1/2,y+1/2,z", "-y+1/2,x,z", "-x,-y,z", "y,-x+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y,-z+1/2", "y,x,-z+1/2", "-x,y+1/2,-z+1/2", "-x,-y,-z+1/2", "y,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x,-z+1/2", "y,x,z", "-x,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y,z", "x+1/2,y,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x,z+1/2", "-y+1/2,-x,-z", "x+1/2,-y+1/2,-z", "y,x+1/2,-z", "-x,y,-z", "-x,-y+1/2,-z", "y,-x,-z", "x+1/2,y,-z", "-y+1/2,x+1/2,-z", "y,x+1/2,z+1/2", "-x,y,z+1/2", "-y+1/2,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y+1/2,z+1/2", "-y,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x+1/2,z+1/2", "-y,-x+1/2,-z", "x,-y,-z", "y+1/2,x,-z", "-x+1/2,y+1/2,-z", "-x+1/2,-y,-z", "y+1/2,-x+1/2,-z", "x,y+1/2,-z", "-y,x,-z", "y+1/2,x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x,-y,z+1/2"], "universal_h_m": "I 4/m m m (a+b+1/2,-a+b,c-1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y+1/4,z+1/4)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x,z+1/2", "-x,-y,z", "y,-x,z+1/2", "-y,-x,-z+1/2", "x,-y,-z", "y,x,-z+1/2", "-x,y,-z", "-x,-y,-z+1/2", "y,-x,-z", "x,y,-z+1/2", "-y,x,-z", "y,x,z", "-x,y,z+1/2", "-y,-x,z", "x,-y,z+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,-z", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z", "y+1/2,x+1/2,z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b,c-1/4)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y,-1/2*x+1/2*y,z+1/4)", "hermann_mauguin": "P 42/m m c ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z"], "short_h_m": "P4_2/mmc", "hermann_mauguin_u": "P4_2/mmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-x+1/2,-y+1/2,-z", "y,-x+1/2,-z+1/2", "x,y,-z", "-y+1/2,x,-z+1/2", "y,x,z", "-x+1/2,y,z+1/2", "-y+1/2,-x+1/2,z", "x,-y+1/2,z+1/2", "x+1/2,y+1/2,z", "-y,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x,z+1/2", "-y,-x,-z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2"], "universal_h_m": "P 42/m m c (a+b,-a+b+1/2,c)", "number": 131, "schoenflies": "D4h^9", "hall": "-P 4c 2 (1/2*x+1/2*y-1/4,-1/2*x+1/2*y-1/4,z)", "hermann_mauguin": "P 42/m m c ", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z"], "short_h_m": "P4_2/mmc", "hermann_mauguin_u": "P4_2/mmc", "point_group": "4/mmm"}, {"symops": ["x,y,z", "-y,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x,z", "x,-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-y,-x,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x,-z+1/2", "x,y,-z+1/2", "-y,x+1/2,-z+1/2", "-x+1/2,y,z", "-y,-x,z", "x,-y+1/2,z", "y+1/2,x+1/2,z", "x+1/2,y+1/2,z+1/2", "-y+1/2,x,z+1/2", "-x,-y,z+1/2", "y,-x+1/2,z+1/2", "x+1/2,-y,-z", "y,x,-z", "-x,y+1/2,-z", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y,-x+1/2,-z", "x+1/2,y+1/2,-z", "-y+1/2,x,-z", "-x,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y,z+1/2", "y,x,z+1/2"], "universal_h_m": "I 4/m m m (a+1/4,b-1/4,c+1/4)", "number": 139, "schoenflies": "D4h^17", "hall": "-I 4 2 (x-1/4,y+1/4,z-1/4)", "hermann_mauguin": "I 4/m m m ", "ncsym": ["x,y,z", "-y+1/2,x,z+1/2", "-x+1/2,-y+1/2,z", "y,-x+1/2,z+1/2", "x,-y+1/2,-z+1/2", "y,x,-z", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z", "-x,-y,-z", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z", "-y,x+1/2,-z+1/2", "-x,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z"], "short_h_m": "I4/mmm", "hermann_mauguin_u": "I4/mmm", "point_group": "4/mmm"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "x,y,z+1/2", "x-y,x,z+1/2", "-y,x-y,z+1/2", "-x,-y,z+1/2", "-x+y,-x,z+1/2", "y,-x+y,z+1/2", "-x,-y,-z+1/2", "-x+y,-x,-z+1/2", "y,-x+y,-z+1/2", "x,y,-z+1/2", "x-y,x,-z+1/2", "-y,x-y,-z+1/2", "x+1/2,y,z+1/2", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z+1/2", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z+1/2", "y+1/2,-x+y,z+1/2", "-x+1/2,-y,-z+1/2", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z+1/2", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z+1/2", "-y+1/2,x-y,-z+1/2", "x,y+1/2,z+1/2", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z+1/2", "y,-x+y+1/2,z+1/2", "-x,-y+1/2,-z+1/2", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z+1/2", "-y,x-y+1/2,-z+1/2", "x+1/2,y+1/2,z+1/2", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z+1/2", "y+1/2,-x+y+1/2,z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z+1/2", "-y+1/2,x-y+1/2,-z+1/2"], "universal_h_m": "P 6/m (2*a,2*b,2*c)", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6 (1/2*x,1/2*y,1/2*z)", "hermann_mauguin": "P 6/m ", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"], "short_h_m": "P6/m", "hermann_mauguin_u": "P6/m", "point_group": "6/m"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z"], "universal_h_m": "P 6/m (2*a,2*b,c)", "number": 175, "schoenflies": "C6h^1", "hall": "-P 6 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m ", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z"], "short_h_m": "P6/m", "hermann_mauguin_u": "P6/m", "point_group": "6/m"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2"], "universal_h_m": "P 63/m (2*a,2*b,c)", "number": 176, "schoenflies": "C6h^2", "hall": "-P 6c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m ", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2"], "short_h_m": "P6_3/m", "hermann_mauguin_u": "P6_3/m", "point_group": "6/m"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z", "x-y+1/2,-y,-z", "x+1/2,x-y,-z", "y+1/2,x,-z", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z", "-x+y+1/2,y,z", "-x+1/2,-x+y,z", "-y+1/2,-x,z", "x-y+1/2,-y,z", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z", "x-y,-y+1/2,-z", "x,x-y+1/2,-z", "y,x+1/2,-z", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z", "-x+y,y+1/2,z", "-x,-x+y+1/2,z", "-y,-x+1/2,z", "x-y,-y+1/2,z", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z", "x,y,z+1/2", "x-y,x,z+1/2", "-y,x-y,z+1/2", "-x,-y,z+1/2", "-x+y,-x,z+1/2", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z+1/2", "-x+y,-x,-z+1/2", "y,-x+y,-z+1/2", "x,y,-z+1/2", "x-y,x,-z+1/2", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2", "x+1/2,y,z+1/2", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z+1/2", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z+1/2", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z+1/2", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z+1/2", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z+1/2", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z+1/2", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z+1/2", "x,y+1/2,z+1/2", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z+1/2", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z+1/2", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z+1/2", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z+1/2", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z+1/2", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z+1/2", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z+1/2", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z+1/2", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z+1/2", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z+1/2", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 6/m m m (2*a,2*b,2*c)", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2 (1/2*x,1/2*y,1/2*z)", "hermann_mauguin": "P 6/m m m ", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "short_h_m": "P6/mmm", "hermann_mauguin_u": "P6/mmm", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z", "x-y+1/2,-y,-z", "x+1/2,x-y,-z", "y+1/2,x,-z", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z", "-x+y+1/2,y,z", "-x+1/2,-x+y,z", "-y+1/2,-x,z", "x-y+1/2,-y,z", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z", "x-y,-y+1/2,-z", "x,x-y+1/2,-z", "y,x+1/2,-z", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z", "-x+y,y+1/2,z", "-x,-x+y+1/2,z", "-y,-x+1/2,z", "x-y,-y+1/2,z", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z"], "universal_h_m": "P 6/m m m (2*a,2*b,c)", "number": 191, "schoenflies": "D6h^1", "hall": "-P 6 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m m m ", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z", "x-y,-y,-z", "x,x-y,-z", "y,x,-z", "-x+y,y,-z", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z", "-x+y,y,z", "-x,-x+y,z", "-y,-x,z", "x-y,-y,z", "x,x-y,z"], "short_h_m": "P6/mmm", "hermann_mauguin_u": "P6/mmm", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2", "x+1/2,y,z", "x-y+1/2,x,z", "-y+1/2,x-y,z", "-x+1/2,-y,z", "-x+y+1/2,-x,z", "y+1/2,-x+y,z", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z", "y+1/2,-x+y,-z", "x+1/2,y,-z", "x-y+1/2,x,-z", "-y+1/2,x-y,-z", "y+1/2,x,z+1/2", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z+1/2", "x,y+1/2,z", "x-y,x+1/2,z", "-y,x-y+1/2,z", "-x,-y+1/2,z", "-x+y,-x+1/2,z", "y,-x+y+1/2,z", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z", "y,-x+y+1/2,-z", "x,y+1/2,-z", "x-y,x+1/2,-z", "-y,x-y+1/2,-z", "y,x+1/2,z+1/2", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 6/m c c (2*a,2*b,c)", "number": 192, "schoenflies": "D6h^2", "hall": "-P 6 2c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 6/m c c ", "ncsym": ["x,y,z", "x-y,x,z", "-y,x-y,z", "-x,-y,z", "-x+y,-x,z", "y,-x+y,z", "-y,-x,-z+1/2", "x-y,-y,-z+1/2", "x,x-y,-z+1/2", "y,x,-z+1/2", "-x+y,y,-z+1/2", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z", "y,-x+y,-z", "x,y,-z", "x-y,x,-z", "-y,x-y,-z", "y,x,z+1/2", "-x+y,y,z+1/2", "-x,-x+y,z+1/2", "-y,-x,z+1/2", "x-y,-y,z+1/2", "x,x-y,z+1/2"], "short_h_m": "P6/mcc", "hermann_mauguin_u": "P6/mcc", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z", "x-y+1/2,-y,-z+1/2", "x+1/2,x-y,-z", "y+1/2,x,-z+1/2", "-x+y+1/2,y,-z", "-x+1/2,-x+y,-z+1/2", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z", "-x+y+1/2,y,z+1/2", "-x+1/2,-x+y,z", "-y+1/2,-x,z+1/2", "x-y+1/2,-y,z", "x+1/2,x-y,z+1/2", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z", "x-y,-y+1/2,-z+1/2", "x,x-y+1/2,-z", "y,x+1/2,-z+1/2", "-x+y,y+1/2,-z", "-x,-x+y+1/2,-z+1/2", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z", "-x+y,y+1/2,z+1/2", "-x,-x+y+1/2,z", "-y,-x+1/2,z+1/2", "x-y,-y+1/2,z", "x,x-y+1/2,z+1/2", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z", "x-y+1/2,-y+1/2,-z+1/2", "x+1/2,x-y+1/2,-z", "y+1/2,x+1/2,-z+1/2", "-x+y+1/2,y+1/2,-z", "-x+1/2,-x+y+1/2,-z+1/2", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z", "-x+y+1/2,y+1/2,z+1/2", "-x+1/2,-x+y+1/2,z", "-y+1/2,-x+1/2,z+1/2", "x-y+1/2,-y+1/2,z", "x+1/2,x-y+1/2,z+1/2"], "universal_h_m": "P 63/m c m (2*a,2*b,c)", "number": 193, "schoenflies": "D6h^3", "hall": "-P 6c 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m c m ", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z", "x-y,-y,-z+1/2", "x,x-y,-z", "y,x,-z+1/2", "-x+y,y,-z", "-x,-x+y,-z+1/2", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z", "-x+y,y,z+1/2", "-x,-x+y,z", "-y,-x,z+1/2", "x-y,-y,z", "x,x-y,z+1/2"], "short_h_m": "P6_3/mcm", "hermann_mauguin_u": "P6_3/mcm", "point_group": "6/mmm"}, {"symops": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z", "x+1/2,y,z", "x-y+1/2,x,z+1/2", "-y+1/2,x-y,z", "-x+1/2,-y,z+1/2", "-x+y+1/2,-x,z", "y+1/2,-x+y,z+1/2", "-y+1/2,-x,-z+1/2", "x-y+1/2,-y,-z", "x+1/2,x-y,-z+1/2", "y+1/2,x,-z", "-x+y+1/2,y,-z+1/2", "-x+1/2,-x+y,-z", "-x+1/2,-y,-z", "-x+y+1/2,-x,-z+1/2", "y+1/2,-x+y,-z", "x+1/2,y,-z+1/2", "x-y+1/2,x,-z", "-y+1/2,x-y,-z+1/2", "y+1/2,x,z+1/2", "-x+y+1/2,y,z", "-x+1/2,-x+y,z+1/2", "-y+1/2,-x,z", "x-y+1/2,-y,z+1/2", "x+1/2,x-y,z", "x,y+1/2,z", "x-y,x+1/2,z+1/2", "-y,x-y+1/2,z", "-x,-y+1/2,z+1/2", "-x+y,-x+1/2,z", "y,-x+y+1/2,z+1/2", "-y,-x+1/2,-z+1/2", "x-y,-y+1/2,-z", "x,x-y+1/2,-z+1/2", "y,x+1/2,-z", "-x+y,y+1/2,-z+1/2", "-x,-x+y+1/2,-z", "-x,-y+1/2,-z", "-x+y,-x+1/2,-z+1/2", "y,-x+y+1/2,-z", "x,y+1/2,-z+1/2", "x-y,x+1/2,-z", "-y,x-y+1/2,-z+1/2", "y,x+1/2,z+1/2", "-x+y,y+1/2,z", "-x,-x+y+1/2,z+1/2", "-y,-x+1/2,z", "x-y,-y+1/2,z+1/2", "x,x-y+1/2,z", "x+1/2,y+1/2,z", "x-y+1/2,x+1/2,z+1/2", "-y+1/2,x-y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+y+1/2,-x+1/2,z", "y+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,-z+1/2", "x-y+1/2,-y+1/2,-z", "x+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,-z", "-x+y+1/2,y+1/2,-z+1/2", "-x+1/2,-x+y+1/2,-z", "-x+1/2,-y+1/2,-z", "-x+y+1/2,-x+1/2,-z+1/2", "y+1/2,-x+y+1/2,-z", "x+1/2,y+1/2,-z+1/2", "x-y+1/2,x+1/2,-z", "-y+1/2,x-y+1/2,-z+1/2", "y+1/2,x+1/2,z+1/2", "-x+y+1/2,y+1/2,z", "-x+1/2,-x+y+1/2,z+1/2", "-y+1/2,-x+1/2,z", "x-y+1/2,-y+1/2,z+1/2", "x+1/2,x-y+1/2,z"], "universal_h_m": "P 63/m m c (2*a,2*b,c)", "number": 194, "schoenflies": "D6h^4", "hall": "-P 6c 2c (1/2*x,1/2*y,z)", "hermann_mauguin": "P 63/m m c ", "ncsym": ["x,y,z", "x-y,x,z+1/2", "-y,x-y,z", "-x,-y,z+1/2", "-x+y,-x,z", "y,-x+y,z+1/2", "-y,-x,-z+1/2", "x-y,-y,-z", "x,x-y,-z+1/2", "y,x,-z", "-x+y,y,-z+1/2", "-x,-x+y,-z", "-x,-y,-z", "-x+y,-x,-z+1/2", "y,-x+y,-z", "x,y,-z+1/2", "x-y,x,-z", "-y,x-y,-z+1/2", "y,x,z+1/2", "-x+y,y,z", "-x,-x+y,z+1/2", "-y,-x,z", "x-y,-y,z+1/2", "x,x-y,z"], "short_h_m": "P6_3/mmc", "hermann_mauguin_u": "P6_3/mmc", "point_group": "6/mmm"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "z,x,-y+1/2", "-z+1/2,x,y", "z,-x+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "y,-z+1/2,x", "y,z,-x+1/2", "x,y+1/2,z+1/2", "-x+1/2,-y,z+1/2", "x,-y,-z", "-x+1/2,y+1/2,-z", "z,x+1/2,y+1/2", "-z+1/2,-x,y+1/2", "z,-x,-y", "-z+1/2,x+1/2,-y", "y,z+1/2,x+1/2", "y,-z,-x", "-y+1/2,z+1/2,-x", "-y+1/2,-z,x+1/2", "-x+1/2,-y,-z", "x,y+1/2,-z", "-x+1/2,y+1/2,z+1/2", "x,-y,z+1/2", "-z+1/2,-x,-y", "z,x+1/2,-y", "-z+1/2,x+1/2,y+1/2", "z,-x,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z+1/2,x+1/2", "y,-z,x+1/2", "y,z+1/2,-x", "x+1/2,y,z+1/2", "-x,-y+1/2,z+1/2", "x+1/2,-y+1/2,-z", "-x,y,-z", "z+1/2,x,y+1/2", "-z,-x+1/2,y+1/2", "z+1/2,-x+1/2,-y", "-z,x,-y", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x", "-y,z,-x", "-y,-z+1/2,x+1/2", "-x,-y+1/2,-z", "x+1/2,y,-z", "-x,y,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z,-x+1/2,-y", "z+1/2,x,-y", "-z,x,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y,-z+1/2,-x", "-y,z,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z,-x", "x+1/2,y+1/2,z", "-x,-y,z", "x+1/2,-y,-z+1/2", "-x,y+1/2,-z+1/2", "z+1/2,x+1/2,y", "-z,-x,y", "z+1/2,-x,-y+1/2", "-z,x+1/2,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z,-x+1/2", "-y,z+1/2,-x+1/2", "-y,-z,x", "-x,-y,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x,y+1/2,z", "x+1/2,-y,z", "-z,-x,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z,x+1/2,y", "z+1/2,-x,y", "-y,-z,-x+1/2", "-y,z+1/2,x", "y+1/2,-z,x", "y+1/2,z+1/2,-x+1/2"], "universal_h_m": "F m -3 (a-1/4,b-1/4,c-1/4)", "number": 202, "schoenflies": "Th^3", "hall": "-F 2 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m -3 ", "ncsym": ["x,y,z", "-x,-y,z", "x,-y,-z", "-x,y,-z", "z,x,y", "-z,-x,y", "z,-x,-y", "-z,x,-y", "y,z,x", "y,-z,-x", "-y,z,-x", "-y,-z,x", "-x+1/2,-y+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2"], "short_h_m": "Fm-3", "hermann_mauguin_u": "Fm-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x+1/2,-y+1/2,-z+1/2", "x,y,-z+1/2", "-x+1/2,y,z", "x,-y+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "z,x,-y+1/2", "-z+1/2,x,y", "z,-x+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "y,-z+1/2,x", "y,z,-x+1/2", "x+1/2,y+1/2,z+1/2", "-x,-y,z+1/2", "x+1/2,-y,-z", "-x,y+1/2,-z", "z+1/2,x+1/2,y+1/2", "-z,-x,y+1/2", "z+1/2,-x,-y", "-z,x+1/2,-y", "y+1/2,z+1/2,x+1/2", "y+1/2,-z,-x", "-y,z+1/2,-x", "-y,-z,x+1/2", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-z,-x,-y", "z+1/2,x+1/2,-y", "-z,x+1/2,y+1/2", "z+1/2,-x,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z+1/2,-x"], "universal_h_m": "I m -3 (a-1/4,b-1/4,c-1/4)", "number": 204, "schoenflies": "Th^5", "hall": "-I 2 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "I m -3 ", "ncsym": ["x,y,z", "-x+1/2,-y+1/2,z", "x,-y+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "z,x,y", "-z+1/2,-x+1/2,y", "z,-x+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "-y+1/2,z,-x+1/2", "-y+1/2,-z+1/2,x", "-x,-y,-z", "x+1/2,y+1/2,-z", "-x,y+1/2,z+1/2", "x+1/2,-y,z+1/2", "-z,-x,-y", "z+1/2,x+1/2,-y", "-z,x+1/2,y+1/2", "z+1/2,-x,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "y+1/2,-z,x+1/2", "y+1/2,z+1/2,-x"], "short_h_m": "Im-3", "hermann_mauguin_u": "Im-3", "point_group": "m-3"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y+1/2,-z+1/2", "y+1/2,x,-z+1/2", "-x,y+1/2,-z+1/2", "-y+1/2,-x,-z+1/2", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x+1/2,-y+1/2", "x+1/2,z,-y+1/2", "-z,x+1/2,-y+1/2", "-x+1/2,-z,-y+1/2", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x+1/2", "-z,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y,z", "-y,-x+1/2,z", "x+1/2,-y,z", "y,x+1/2,z", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x,y", "-x,-z+1/2,y", "z+1/2,-x,y", "x,z+1/2,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y,x", "y,z,-x+1/2", "-z+1/2,y,-x", "z+1/2,-y,-x", "x,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y+1/2,z+1/2", "y,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z", "-x,y,-z", "-y+1/2,-x+1/2,-z", "z,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x+1/2,y+1/2", "x,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y", "-z,x,-y", "-x+1/2,-z+1/2,-y", "y,z+1/2,x+1/2", "y,-z+1/2,-x+1/2", "z,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y,-x", "-y+1/2,-z,x+1/2", "z,-y,x", "-z,y,x", "-x+1/2,-y,-z", "y+1/2,-x,-z", "x+1/2,y,-z", "-y+1/2,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y+1/2,z+1/2", "y,x,z+1/2", "-z+1/2,-x,-y", "x+1/2,-z,-y", "z+1/2,x,-y", "-x+1/2,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x+1/2,y+1/2", "x,z,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z,x", "-z+1/2,-y,x", "y+1/2,-z,x", "z+1/2,y+1/2,x+1/2", "y,z+1/2,-x", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2", "x+1/2,y,z+1/2", "-y+1/2,x,z+1/2", "-x+1/2,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y+1/2,-z", "y,x,-z", "-x+1/2,y+1/2,-z", "-y,-x,-z", "z+1/2,x,y+1/2", "-x+1/2,z,y+1/2", "-z+1/2,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x+1/2,-y", "x,z,-y", "-z+1/2,x+1/2,-y", "-x,-z,-y", "y+1/2,z,x+1/2", "y+1/2,-z,-x+1/2", "z+1/2,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x", "-y,-z+1/2,x+1/2", "z+1/2,-y+1/2,x", "-z+1/2,y+1/2,x", "-x,-y+1/2,-z", "y,-x+1/2,-z", "x,y+1/2,-z", "-y,x+1/2,-z", "-x,y,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x+1/2,-y", "x,-z+1/2,-y", "z,x+1/2,-y", "-x,z+1/2,-y", "-z,x,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z+1/2,-x", "-y,z+1/2,x", "-z,-y+1/2,x", "y,-z+1/2,x", "z,y,x+1/2", "y+1/2,z,-x", "-z,y,-x+1/2", "z,-y,-x+1/2", "x+1/2,y+1/2,z", "-y+1/2,x+1/2,z", "-x+1/2,-y+1/2,z", "y+1/2,-x+1/2,z", "x+1/2,-y,-z+1/2", "y,x+1/2,-z+1/2", "-x+1/2,y,-z+1/2", "-y,-x+1/2,-z+1/2", "z+1/2,x+1/2,y", "-x+1/2,z+1/2,y", "-z+1/2,-x+1/2,y", "x+1/2,-z+1/2,y", "z+1/2,-x,-y+1/2", "x,z+1/2,-y+1/2", "-z+1/2,x,-y+1/2", "-x,-z+1/2,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z+1/2,-x", "z+1/2,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y,-x+1/2", "-y,-z,x", "z+1/2,-y,x+1/2", "-z+1/2,y,x+1/2", "-x,-y,-z+1/2", "y,-x,-z+1/2", "x,y,-z+1/2", "-y,x,-z+1/2", "-x,y+1/2,z", "-y+1/2,-x,z", "x,-y+1/2,z", "y+1/2,x,z", "-z,-x,-y+1/2", "x,-z,-y+1/2", "z,x,-y+1/2", "-x,z,-y+1/2", "-z,x+1/2,y", "-x+1/2,-z,y", "z,-x+1/2,y", "x+1/2,z,y", "-y,-z,-x+1/2", "-y,z,x+1/2", "-z,-y,x+1/2", "y,-z,x+1/2", "z,y+1/2,x", "y+1/2,z+1/2,-x+1/2", "-z,y+1/2,-x", "z,-y+1/2,-x"], "universal_h_m": "F m -3 c (a+1/4,b+1/4,c+1/4)", "number": 226, "schoenflies": "Oh^6", "hall": "-F 4a 2 3 (x-1/4,y-1/4,z-1/4)", "hermann_mauguin": "F m -3 c ", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "x,-y,-z", "y,x,-z", "-x,y,-z", "-y,-x,-z", "z,x,y", "-x,z,y", "-z,-x,y", "x,-z,y", "z,-x,-y", "x,z,-y", "-z,x,-y", "-x,-z,-y", "y,z,x", "y,-z,-x", "z,y,-x", "-y,z,-x", "-z,-y,-x", "-y,-z,x", "z,-y,x", "-z,y,x", "-x+1/2,-y+1/2,-z+1/2", "y+1/2,-x+1/2,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y+1/2,x+1/2,-z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2", "-z+1/2,-x+1/2,-y+1/2", "x+1/2,-z+1/2,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x+1/2,z+1/2,-y+1/2", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z+1/2,y+1/2", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x+1/2", "-z+1/2,y+1/2,-x+1/2", "z+1/2,-y+1/2,-x+1/2"], "short_h_m": "Fm-3c", "hermann_mauguin_u": "Fm-3c", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y", "-x+1/2,-z+1/2,y", "z,-x+1/2,y", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "-z+1/2,-y+1/2,x", "y,-z+1/2,x", "z,y,x", "y,z,-x+1/2", "-z+1/2,y,-x+1/2", "z,-y+1/2,-x+1/2", "x+1/2,y+1/2,z+1/2", "-y,x+1/2,z+1/2", "-x,-y,z+1/2", "y+1/2,-x,z+1/2", "x+1/2,-y,-z", "y+1/2,x+1/2,-z", "-x,y+1/2,-z", "-y,-x,-z", "z+1/2,x+1/2,y+1/2", "-x,z+1/2,y+1/2", "-z,-x,y+1/2", "x+1/2,-z,y+1/2", "z+1/2,-x,-y", "x+1/2,z+1/2,-y", "-z,x+1/2,-y", "-x,-z,-y", "y+1/2,z+1/2,x+1/2", "y+1/2,-z,-x", "z+1/2,y+1/2,-x", "-y,z+1/2,-x", "-z,-y,-x", "-y,-z,x+1/2", "z+1/2,-y,x+1/2", "-z,y+1/2,x+1/2", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x,-y", "x+1/2,-z,-y", "z+1/2,x+1/2,-y", "-x,z+1/2,-y", "-z,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "-z,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x", "-z,y+1/2,-x", "z+1/2,-y,-x"], "universal_h_m": "I m -3 m (a-1/4,b-1/4,c-1/4)", "number": 229, "schoenflies": "Oh^9", "hall": "-I 4 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "I m -3 m ", "ncsym": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x,-y,-z", "y+1/2,-x,-z", "x+1/2,y+1/2,-z", "-y,x+1/2,-z", "-x,y+1/2,z+1/2", "-y,-x,z+1/2", "x+1/2,-y,z+1/2", "y+1/2,x+1/2,z+1/2", "-z,-x,-y", "x+1/2,-z,-y", "z+1/2,x+1/2,-y", "-x,z+1/2,-y", "-z,x+1/2,y+1/2", "-x,-z,y+1/2", "z+1/2,-x,y+1/2", "x+1/2,z+1/2,y+1/2", "-y,-z,-x", "-y,z+1/2,x+1/2", "-z,-y,x+1/2", "y+1/2,-z,x+1/2", "z+1/2,y+1/2,x+1/2", "y+1/2,z+1/2,-x", "-z,y+1/2,-x", "z+1/2,-y,-x"], "short_h_m": "Im-3m", "hermann_mauguin_u": "Im-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y+1/2,x,z", "-x+1/2,-y+1/2,z", "y,-x+1/2,z", "x,-y+1/2,-z+1/2", "y,x,-z+1/2", "-x+1/2,y,-z+1/2", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z,y", "-z+1/2,-x+1/2,y", "x,-z+1/2,y", "z,-x+1/2,-y+1/2", "x,z,-y+1/2", "-z+1/2,x,-y+1/2", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z+1/2,-x+1/2", "z,y,-x+1/2", "-y+1/2,z,-x+1/2", "-z+1/2,-y+1/2,-x+1/2", "-y+1/2,-z+1/2,x", "z,-y+1/2,x", "-z+1/2,y,x", "-x+1/2,-y+1/2,-z+1/2", "y,-x+1/2,-z+1/2", "x,y,-z+1/2", "-y+1/2,x,-z+1/2", "-x+1/2,y,z", "-y+1/2,-x+1/2,z", "x,-y+1/2,z", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z+1/2,-y+1/2", "z,x,-y+1/2", "-x+1/2,z,-y+1/2", "-z+1/2,x,y", "-x+1/2,-z+1/2,y", "z,-x+1/2,y", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z,x", "-z+1/2,-y+1/2,x", "y,-z+1/2,x", "z,y,x", "y,z,-x+1/2", "-z+1/2,y,-x+1/2", "z,-y+1/2,-x+1/2", "x,y+1/2,z+1/2", "-y+1/2,x+1/2,z+1/2", "-x+1/2,-y,z+1/2", "y,-x,z+1/2", "x,-y,-z", "y,x+1/2,-z", "-x+1/2,y+1/2,-z", "-y+1/2,-x,-z", "z,x+1/2,y+1/2", "-x+1/2,z+1/2,y+1/2", "-z+1/2,-x,y+1/2", "x,-z,y+1/2", "z,-x,-y", "x,z+1/2,-y", "-z+1/2,x+1/2,-y", "-x+1/2,-z,-y", "y,z+1/2,x+1/2", "y,-z,-x", "z,y+1/2,-x", "-y+1/2,z+1/2,-x", "-z+1/2,-y,-x", "-y+1/2,-z,x+1/2", "z,-y,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y,-z", "y,-x,-z", "x,y+1/2,-z", "-y+1/2,x+1/2,-z", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x,z+1/2", "x,-y,z+1/2", "y,x+1/2,z+1/2", "-z+1/2,-x,-y", "x,-z,-y", "z,x+1/2,-y", "-x+1/2,z+1/2,-y", "-z+1/2,x+1/2,y+1/2", "-x+1/2,-z,y+1/2", "z,-x,y+1/2", "x,z+1/2,y+1/2", "-y+1/2,-z,-x", "-y+1/2,z+1/2,x+1/2", "-z+1/2,-y,x+1/2", "y,-z,x+1/2", "z,y+1/2,x+1/2", "y,z+1/2,-x", "-z+1/2,y+1/2,-x", "z,-y,-x", "x+1/2,y,z+1/2", "-y,x,z+1/2", "-x,-y+1/2,z+1/2", "y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,-z", "y+1/2,x,-z", "-x,y,-z", "-y,-x+1/2,-z", "z+1/2,x,y+1/2", "-x,z,y+1/2", "-z,-x+1/2,y+1/2", "x+1/2,-z+1/2,y+1/2", "z+1/2,-x+1/2,-y", "x+1/2,z,-y", "-z,x,-y", "-x,-z+1/2,-y", "y+1/2,z,x+1/2", "y+1/2,-z+1/2,-x", "z+1/2,y,-x", "-y,z,-x", "-z,-y+1/2,-x", "-y,-z+1/2,x+1/2", "z+1/2,-y+1/2,x+1/2", "-z,y,x+1/2", "-x,-y+1/2,-z", "y+1/2,-x+1/2,-z", "x+1/2,y,-z", "-y,x,-z", "-x,y,z+1/2", "-y,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x,z+1/2", "-z,-x+1/2,-y", "x+1/2,-z+1/2,-y", "z+1/2,x,-y", "-x,z,-y", "-z,x,y+1/2", "-x,-z+1/2,y+1/2", "z+1/2,-x+1/2,y+1/2", "x+1/2,z,y+1/2", "-y,-z+1/2,-x", "-y,z,x+1/2", "-z,-y+1/2,x+1/2", "y+1/2,-z+1/2,x+1/2", "z+1/2,y,x+1/2", "y+1/2,z,-x", "-z,y,-x", "z+1/2,-y+1/2,-x", "x+1/2,y+1/2,z", "-y,x+1/2,z", "-x,-y,z", "y+1/2,-x,z", "x+1/2,-y,-z+1/2", "y+1/2,x+1/2,-z+1/2", "-x,y+1/2,-z+1/2", "-y,-x,-z+1/2", "z+1/2,x+1/2,y", "-x,z+1/2,y", "-z,-x,y", "x+1/2,-z,y", "z+1/2,-x,-y+1/2", "x+1/2,z+1/2,-y+1/2", "-z,x+1/2,-y+1/2", "-x,-z,-y+1/2", "y+1/2,z+1/2,x", "y+1/2,-z,-x+1/2", "z+1/2,y+1/2,-x+1/2", "-y,z+1/2,-x+1/2", "-z,-y,-x+1/2", "-y,-z,x", "z+1/2,-y,x", "-z,y+1/2,x", "-x,-y,-z+1/2", "y+1/2,-x,-z+1/2", "x+1/2,y+1/2,-z+1/2", "-y,x+1/2,-z+1/2", "-x,y+1/2,z", "-y,-x,z", "x+1/2,-y,z", "y+1/2,x+1/2,z", "-z,-x,-y+1/2", "x+1/2,-z,-y+1/2", "z+1/2,x+1/2,-y+1/2", "-x,z+1/2,-y+1/2", "-z,x+1/2,y", "-x,-z,y", "z+1/2,-x,y", "x+1/2,z+1/2,y", "-y,-z,-x+1/2", "-y,z+1/2,x", "-z,-y,x", "y+1/2,-z,x", "z+1/2,y+1/2,x", "y+1/2,z+1/2,-x+1/2", "-z,y+1/2,-x+1/2", "z+1/2,-y,-x+1/2"], "universal_h_m": "F m -3 m (a-1/4,b-1/4,c-1/4)", "number": 225, "schoenflies": "Oh^5", "hall": "-F 4 2 3 (x+1/4,y+1/4,z+1/4)", "hermann_mauguin": "F m -3 m ", "ncsym": ["x,y,z", "-y+1/2,x+1/2,z+1/2", "-x,-y,z", "y+1/2,-x+1/2,z+1/2", "x,-y,-z", "y+1/2,x+1/2,-z+1/2", "-x,y,-z", "-y+1/2,-x+1/2,-z+1/2", "z,x,y", "-x+1/2,z+1/2,y+1/2", "-z,-x,y", "x+1/2,-z+1/2,y+1/2", "z,-x,-y", "x+1/2,z+1/2,-y+1/2", "-z,x,-y", "-x+1/2,-z+1/2,-y+1/2", "y,z,x", "y,-z,-x", "z+1/2,y+1/2,-x+1/2", "-y,z,-x", "-z+1/2,-y+1/2,-x+1/2", "-y,-z,x", "z+1/2,-y+1/2,x+1/2", "-z+1/2,y+1/2,x+1/2", "-x+1/2,-y+1/2,-z+1/2", "y,-x,-z", "x+1/2,y+1/2,-z+1/2", "-y,x,-z", "-x+1/2,y+1/2,z+1/2", "-y,-x,z", "x+1/2,-y+1/2,z+1/2", "y,x,z", "-z+1/2,-x+1/2,-y+1/2", "x,-z,-y", "z+1/2,x+1/2,-y+1/2", "-x,z,-y", "-z+1/2,x+1/2,y+1/2", "-x,-z,y", "z+1/2,-x+1/2,y+1/2", "x,z,y", "-y+1/2,-z+1/2,-x+1/2", "-y+1/2,z+1/2,x+1/2", "-z,-y,x", "y+1/2,-z+1/2,x+1/2", "z,y,x", "y+1/2,z+1/2,-x+1/2", "-z,y,-x", "z,-y,-x"], "short_h_m": "Fm-3m", "hermann_mauguin_u": "Fm-3m", "point_group": "m-3m"}, {"symops": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "x,y,z+1/2", "-y,x,z+1/2", "-x,-y,z+1/2", "y,-x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "universal_h_m": "P 4 b m (a,b,2*c)", "number": 100, "schoenflies": "C4v^2", "hall": " P 4 -2ab (x,y,1/2*z)", "hermann_mauguin": "P 4 b m", "ncsym": ["x,y,z", "-y,x,z", "-x,-y,z", "y,-x,z", "-x+1/2,y+1/2,z", "-y+1/2,-x+1/2,z", "x+1/2,-y+1/2,z", "y+1/2,x+1/2,z", "x,y,z+1/2", "-y,x,z+1/2", "-x,-y,z+1/2", "y,-x,z+1/2", "-x+1/2,y+1/2,z+1/2", "-y+1/2,-x+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "y+1/2,x+1/2,z+1/2"], "short_h_m": "P4bm", "hermann_mauguin_u": "P4bm", "point_group": "4mm"}, {"symops": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z", "x+1/4,y+1/2,z+3/4", "x+1/4,-y+1/2,z+1/4", "x+3/4,y+1/2,z+1/4", "x+3/4,-y+1/2,z+3/4"], "universal_h_m": "C 1 c 1 (2*a+c,b,c)", "number": 9, "schoenflies": "Cs^4", "hall": " C -2yc (1/2*x,y,-1/2*x+z)", "hermann_mauguin": "C 1 c 1", "ncsym": ["x,y,z", "x,-y,z+1/2", "x+1/2,y,z+1/2", "x+1/2,-y,z"], "short_h_m": "Cc", "hermann_mauguin_u": "C1c1", "point_group": "m"}, {"symops": ["x,y,z", "-x,y,z", "x,-y,z+1/2", "-x,-y,z+1/2", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z+1/2", "-x+1/2,-y,z+1/2"], "universal_h_m": "P m c 21 (2*a,b,c)", "number": 26, "schoenflies": "C2v^2", "hall": " P 2c -2 (1/2*x,y,z)", "hermann_mauguin": "P m c 21", "ncsym": ["x,y,z", "-x,y,z", "x,-y,z+1/2", "-x,-y,z+1/2"], "short_h_m": "Pmc2_1", "hermann_mauguin_u": "Pmc2_1", "point_group": "mm2"}, {"symops": ["x,y,z", "x,-y,z", "x,y,-z", "x,-y,-z", "x,y+1/2,z+1/2", "x,-y+1/2,z+1/2", "x,y+1/2,-z+1/2", "x,-y+1/2,-z+1/2", "x+1/2,y,z", "x+1/2,-y,z", "x+1/2,y,-z", "x+1/2,-y,-z", "x+1/2,y+1/2,z+1/2", "x+1/2,-y+1/2,z+1/2", "x+1/2,y+1/2,-z+1/2", "x+1/2,-y+1/2,-z+1/2"], "universal_h_m": "C m m 2 (2*c,a,b)", "number": 35, "schoenflies": "C2v^11", "hall": " C 2 -2 (1/2*z,x,y)", "hermann_mauguin": "C m m 2", "ncsym": ["x,y,z", "x,-y,z", "x,y,-z", "x,-y,-z"], "short_h_m": "Cmm2", "hermann_mauguin_u": "Cmm2", "point_group": "mm2"}, {"symops": ["x,y,z", "-x+1/4,-y,z+1/2", "-x,-y,-z", "x-1/4,y,-z-1/2", "x+3/4,y+1/2,z", "-x+1,-y+1/2,z+1/2", "-x+3/4,-y+1/2,-z", "x+1/2,y+1/2,-z-1/2", "x+1/4,y+1/2,z", "-x+1/2,-y+1/2,z+1/2", "-x+1/4,-y+1/2,-z", "x,y+1/2,-z-1/2", "x+1/2,y,z", "-x+3/4,-y,z+1/2", "-x+1/2,-y,-z", "x+1/4,y,-z-1/2"], "universal_h_m": "P 1 21/c 1 (2*c,2*a+c,b)", "number": 14, "schoenflies": "C2h^5", "hall": "-P 2ybc (-1/4*x+1/2*z,1/2*x,y)", "hermann_mauguin": "P 1 21/c 1", "ncsym": ["x,y,z", "-x+1/4,-y,z+1/2", "-x,-y,-z", "x-1/4,y,-z-1/2"], "short_h_m": "P2_1/c", "hermann_mauguin_u": "P12_1/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,z", "x,y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,-z", "-x,-y,z-1/2", "x,-y,z-1/2", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z+1/2", "-x+1/2,y,-z+1/2", "-x+1/2,-y,-z", "x+1/2,-y,-z", "-x+1/2,-y,z-1/2", "x+1/2,-y,z-1/2"], "universal_h_m": "P m m a (2*b,c,a)", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a (1/2*y,z,x)", "hermann_mauguin": "P m m a", "ncsym": ["x,y,z", "-x,y,z", "x,y,-z+1/2", "-x,y,-z+1/2", "-x,-y,-z", "x,-y,-z", "-x,-y,z-1/2", "x,-y,z-1/2"], "short_h_m": "Pmma", "hermann_mauguin_u": "Pmma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y,z", "x,y,-z", "-x,y,-z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z", "-x+1/2,y,-z", "-x,-y+2/3,-z+1/2", "x,-y+2/3,-z+1/2", "-x,-y+2/3,z+1/2", "x,-y+2/3,z+1/2", "-x+1/2,-y+2/3,-z+1/2", "x+1/2,-y+2/3,-z+1/2", "-x+1/2,-y+2/3,z+1/2", "x+1/2,-y+2/3,z+1/2"], "universal_h_m": "P m m a (2*b+1/4,c,a-1/3)", "number": 51, "schoenflies": "D2h^5", "hall": "-P 2a 2a (1/2*y,z+1/3,x-1/4)", "hermann_mauguin": "P m m a", "ncsym": ["x,y,z", "-x,y,z", "x,y,-z", "-x,y,-z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,y,-z", "-x+1/2,y,-z"], "short_h_m": "Pmma", "hermann_mauguin_u": "Pmma", "point_group": "mmm"}, {"symops": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z", "-x,y+1/2,-z+1/2", "-x,-y,-z", "x,-y,z+1/2", "-x,-y+1/2,-z", "x,-y+1/2,z+1/2"], "universal_h_m": "P 1 2/c 1 (a,2*b,c)", "number": 13, "schoenflies": "C2h^4", "hall": "-P 2yc (x,1/2*y,z)", "hermann_mauguin": "P 1 2/c 1", "ncsym": ["x,y,z", "-x,y,-z+1/2", "x,y+1/2,z", "-x,y+1/2,-z+1/2"], "short_h_m": "P2/c", "hermann_mauguin_u": "P12/c1", "point_group": "2/m"}, {"symops": ["x,y,z", "-x,y,z", "x,-y,z", "-x,-y,z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z", "-x+1/2,-y,z", "x,y+1/2,z", "-x,y+1/2,z", "x,-y+1/2,z", "-x,-y+1/2,z", "x+1/2,y+1/2,z", "-x+1/2,y+1/2,z", "x+1/2,-y+1/2,z", "-x+1/2,-y+1/2,z", "-x,-y,-z", "x,-y,-z", "-x,y,-z", "x,y,-z", "-x+1/2,-y,-z", "x+1/2,-y,-z", "-x+1/2,y,-z", "x+1/2,y,-z", "-x,-y+1/2,-z", "x,-y+1/2,-z", "-x,y+1/2,-z", "x,y+1/2,-z", "-x+1/2,-y+1/2,-z", "x+1/2,-y+1/2,-z", "-x+1/2,y+1/2,-z", "x+1/2,y+1/2,-z"], "universal_h_m": "P m m m (2*a,2*b,c)", "number": 47, "schoenflies": "D2h^1", "hall": "-P 2 2 (1/2*x,1/2*y,z)", "hermann_mauguin": "P m m m", "ncsym": ["x,y,z", "-x,y,z", "x,-y,z", "-x,-y,z", "x+1/2,y,z", "-x+1/2,y,z", "x+1/2,-y,z", "-x+1/2,-y,z"], "short_h_m": "Pmmm", "hermann_mauguin_u": "Pmmm", "point_group": "mmm"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z"], "universal_h_m": "P 1 21 1 (a-1/4,b,c)", "number": 4, "schoenflies": "C2^2", "hall": " P 2yb (x+1/4,y,z)", "hermann_mauguin": "P 1 21 1", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z"], "short_h_m": "P2_1", "hermann_mauguin_u": "P12_11", "point_group": "2"}, {"symops": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y,-z", "-x+1/2,y+1/2,z"], "universal_h_m": "P n m a (c,a-1/4,b)", "number": 62, "schoenflies": "D2h^16", "hall": "-P 2ac 2n (z,x,y+1/4)", "hermann_mauguin": "P n m a", "ncsym": ["x,y,z", "-x+1/2,y+1/2,-z", "-x,-y,z+1/2", "x+1/2,-y+1/2,-z+1/2", "-x,-y,-z+1/2", "x+1/2,-y+1/2,z+1/2", "x,y,-z", "-x+1/2,y+1/2,z"], "short_h_m": "Pnma", "hermann_mauguin_u": "Pnma", "point_group": "mmm"}]
diff --git a/tests/analysis/test_piezo.py b/tests/analysis/test_piezo.py
index 559d1a3cc75..0bd01459e6f 100644
--- a/tests/analysis/test_piezo.py
+++ b/tests/analysis/test_piezo.py
@@ -18,7 +18,7 @@
 
 class TestPiezo(PymatgenTest):
     def setUp(self):
-        self.piezo_struc = self.get_structure("BaNiO3")
+        self.piezo_struct = self.get_structure("BaNiO3")
         self.voigt_matrix = np.array(
             [
                 [0.0, 0.0, 0.0, 0.0, 0.03839, 0.0],
diff --git a/tests/core/test_surface.py b/tests/core/test_surface.py
index 7c386a2c7e2..f910efdfa03 100644
--- a/tests/core/test_surface.py
+++ b/tests/core/test_surface.py
@@ -379,9 +379,9 @@ def test_get_slab(self):
             if sg.crystal_system == "hexagonal" or (
                 sg.crystal_system == "trigonal"
                 and (
-                    sg.symbol.endswith("H")
+                    sg.hexagonal
                     or sg.int_number
-                    in [143, 144, 145, 147, 149, 150, 151, 152, 153, 154, 156, 157, 158, 159, 162, 163, 164, 165]
+                    in (143, 144, 145, 147, 149, 150, 151, 152, 153, 154, 156, 157, 158, 159, 162, 163, 164, 165)
                 )
             ):
                 lattice = Lattice.hexagonal(5, 10)
diff --git a/tests/files/.pytest-split-durations b/tests/files/.pytest-split-durations
index 1f99ed37c72..35cd7f162b0 100644
--- a/tests/files/.pytest-split-durations
+++ b/tests/files/.pytest-split-durations
@@ -2017,7 +2017,7 @@
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_nn_info": 0.23225333401933312,
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_plot_label": 0.2305897069745697,
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_structure_environments": 0.2838197909295559,
-    "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_strucuture_environments_further_tests": 0.2533352089812979,
+    "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_structure_environments_further_tests": 0.2533352089812979,
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_get_sum_icohps_between_neighbors_of_atom": 0.24758987501263618,
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_molecules_allowed": 0.23277270805556327,
     "tests/io/lobster/test_inputsenv.py::TestLobsterNeighbors::test_order_parameter": 0.2319688760326244,
diff --git a/tests/io/lobster/test_lobsterenv.py b/tests/io/lobster/test_lobsterenv.py
index a97f2d5ecdd..9a4230e232e 100644
--- a/tests/io/lobster/test_lobsterenv.py
+++ b/tests/io/lobster/test_lobsterenv.py
@@ -687,7 +687,7 @@ def test_get_structure_environments(self):
         lse2 = self.chem_env_lobster1.get_light_structure_environment()
         assert lse2.coordination_environments[0][0]["ce_symbol"] == "O:6"
 
-    def test_get_strucuture_environments_further_tests(self):
+    def test_get_structure_environments_further_tests(self):
         lse = self.chem_env_lobster1_second.get_light_structure_environment()
         lse.as_dict()
         lse.get_statistics()
diff --git a/tests/io/test_pwscf.py b/tests/io/test_pwscf.py
index 7137f7f97a8..124e4784a42 100644
--- a/tests/io/test_pwscf.py
+++ b/tests/io/test_pwscf.py
@@ -376,7 +376,7 @@ def test_read_str(self):
         assert pw_in.sections["system"]["smearing"] == "cold"
 
 
-class TestPWOuput(PymatgenTest):
+class TestPWOutput(PymatgenTest):
     def setUp(self):
         self.pw_out = PWOutput(f"{TEST_DIR}/Si.pwscf.out")
 
diff --git a/tests/io/vasp/test_sets.py b/tests/io/vasp/test_sets.py
index 9f1a0c40bbb..354acd70b46 100644
--- a/tests/io/vasp/test_sets.py
+++ b/tests/io/vasp/test_sets.py
@@ -728,12 +728,12 @@ def test_init(self):
             vis = self.set(vis.structure, user_incar_settings={"LUSE_VDW": True, "LASPH": False})
             vis.incar.items()
         with pytest.warns(BadInputSetWarning, match=r"LASPH"):
-            dummy_struc = Structure(
+            dummy_struct = Structure(
                 lattice=[[0, 2, 2], [2, 0, 2], [2, 2, 0]],
                 species=["Fe", "O"],
                 coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
             )
-            vis = self.set(dummy_struc, user_incar_settings={"LDAU": True, "LASPH": False})
+            vis = self.set(dummy_struct, user_incar_settings={"LDAU": True, "LASPH": False})
             vis.incar.items()
 
     def test_user_incar_kspacing(self):
diff --git a/tests/symmetry/test_groups.py b/tests/symmetry/test_groups.py
index cee6793d2e7..ae9b3a0a9f7 100644
--- a/tests/symmetry/test_groups.py
+++ b/tests/symmetry/test_groups.py
@@ -16,18 +16,18 @@
 
 ORDERED_SYMBOLS = (
     "P1 P-1 P121 P12_11 C121 P1m1 P1c1 C1m1 C1c1 P12/m1 P12_1/m1 C12/m1 P12/c1 P12_1/c1 C12/c1 P222 P222_1"
-    " P2_12_12 P2_12_121 C222_1 C222 F222 I222 I2_12_121 Pmm2 Pmc2_1 Pcc2 Pma2 Pca2_1 Pnc2 Pmn2_1 Pba2 Pna2_1 Pnn2 "
-    "Cmm2 Cmc2_1 Ccc2 Amm2 Aem2 Ama2 Aea2 Fmm2 Fdd2 Imm2 Iba2 Ima2 Pmmm Pnnn1 Pccm Pban1 Pmma Pnna Pmna Pcca Pbam "
-    "Pccn Pbcm Pnnm Pmmn1 Pbcn Pbca Pnma Cmcm Cmce Cmmm Cccm Cmme Ccce1 Fmmm Fddd1 Immm Ibam Ibca Imma P4 P4_1 P4_2 "
-    "P4_3 I4 I4_1 P-4 I-4 P4/m P4_2/m P4/n1 P4_2/n I4/m I4_1/a P422 P42_12 P4_122 P4_12_12 P4_222 P4_22_12 P4_322 "
+    " P2_12_12 P2_12_12_1 C222_1 C222 F222 I222 I2_12_12_1 Pmm2 Pmc2_1 Pcc2 Pma2 Pca2_1 Pnc2 Pmn2_1 Pba2 Pna2_1 Pnn2 "
+    "Cmm2 Cmc2_1 Ccc2 Amm2 Aem2 Ama2 Aea2 Fmm2 Fdd2 Imm2 Iba2 Ima2 Pmmm Pnnn Pccm Pban Pmma Pnna Pmna Pcca Pbam "
+    "Pccn Pbcm Pnnm Pmmn Pbcn Pbca Pnma Cmcm Cmce Cmmm Cccm Cmme Ccce Fmmm Fddd Immm Ibam Ibca Imma P4 P4_1 P4_2 "
+    "P4_3 I4 I4_1 P-4 I-4 P4/m P4_2/m P4/n P4_2/n I4/m I4_1/a P422 P42_12 P4_122 P4_12_12 P4_222 P4_22_12 P4_322 "
     "P4_32_12 I422 I4_122 P4mm P4bm P4_2cm P4_2nm P4cc P4nc P4_2mc P4_2bc I4mm I4cm I4_1md I4_1cd P-42m P-42c P-42_1m "
-    "P-42_1c P-4m2 P-4c2 P-4b2 P-4n2 I-4m2 I-4c2 I-42m I-42d P4/mmm P4/mcc P4/nbm1 P4/nnc1 P4/mbm P4/mnc P4/nmm1 "
-    "P4/ncc1 P4_2/mmc P4_2/mcm P4_2/nbc P4_2/nnm P4_2/mbc P4_2/mnm P4_2/nmc P4_2/ncm I4/mmm I4/mcm I4_1/amd I4_1/acd "
-    "P3 P3_1 P3_2 R3H P-3 R-3H P312 P321 P3_112 P3_121 P3_212 P3_221 R32H P3m1 P31m P3c1 P31c R3mH R3cH P-31m P-31c "
-    "P-3m1 P-3c1 R-3mH R-3cH P6 P6_1 P6_5 P6_2 P6_4 P6_3 P-6 P6/m P6_3/m P622 P6_122 P6_522 P6_222 P6_422 P6_322 "
+    "P-42_1c P-4m2 P-4c2 P-4b2 P-4n2 I-4m2 I-4c2 I-42m I-42d P4/mmm P4/mcc P4/nbm P4/nnc P4/mbm P4/mnc P4/nmm "
+    "P4/ncc P4_2/mmc P4_2/mcm P4_2/nbc P4_2/nnm P4_2/mbc P4_2/mnm P4_2/nmc P4_2/ncm I4/mmm I4/mcm I4_1/amd I4_1/acd "
+    "P3 P3_1 P3_2 R3 P-3 R-3 P312 P321 P3_112 P3_121 P3_212 P3_221 R32 P3m1 P31m P3c1 P31c R3m R3c P-31m P-31c "
+    "P-3m1 P-3c1 R-3m R-3c P6 P6_1 P6_5 P6_2 P6_4 P6_3 P-6 P6/m P6_3/m P622 P6_122 P6_522 P6_222 P6_422 P6_322 "
     "P6mm P6cc P6_3cm P6_3mc P-6m2 P-6c2 P-62m P-62c P6/mmm P6/mcc P6_3/mcm P6_3/mmc P23 F23 I23 P2_13 I2_13 Pm-3 "
-    "Pn-31 Fm-3 Fd-31 Im-3 Pa-3 Ia-3 P432 P4_232 F432 F4_132 I432 P4_332 P4_132 I4_132 P-43m F-43m I-43m P-43n F-43c "
-    "I-43d Pm-3m Pn-3n1 Pm-3n Pn-3m1 Fm-3m Fm-3c Fd-3m1 Fd-3c1 Im-3m Ia-3d"
+    "Pn-3 Fm-3 Fd-3 Im-3 Pa-3 Ia-3 P432 P4_232 F432 F4_132 I432 P4_332 P4_132 I4_132 P-43m F-43m I-43m P-43n F-43c "
+    "I-43d Pm-3m Pn-3n Pm-3n Pn-3m Fm-3m Fm-3c Fd-3m Fd-3c Im-3m Ia-3d"
 ).split()
 
 
@@ -60,6 +60,14 @@ def test_is_sub_super_group(self):
         assert pg_3m.is_subgroup(pg_6mmm)
         assert not pg_m3m.is_supergroup(pg_6mmm)
 
+    def test_from_space_group(self):
+        assert PointGroup.from_space_group("P 2_1/n2_1/m2_1/a").symbol == "mmm"
+        assert PointGroup.from_space_group("F d d d").symbol == "mmm"
+        assert PointGroup.from_space_group("I -4").symbol == "-4"
+        assert PointGroup.from_space_group("P4_32_12_1").symbol == "422"
+        assert PointGroup.from_space_group("F4_1/d-32/m").symbol == "m-3m"
+        assert PointGroup.from_space_group("P121").symbol == "2"
+
 
 class TestSpaceGroup:
     def test_renamed_e_symbols(self):
@@ -99,17 +107,9 @@ def test_order_symm_ops(self):
 
     def test_get_settings(self):
         assert SpaceGroup.get_settings("Fm-3m") == {"Fm-3m(a-1/4,b-1/4,c-1/4)", "Fm-3m"}
-        assert SpaceGroup.get_settings("Pmmn") == {
-            "Pmmn",
-            "Pmnm:1",
-            "Pnmm:2",
-            "Pmnm:2",
-            "Pnmm",
-            "Pnmm:1",
-            "Pmmn:1",
-            "Pmnm",
-            "Pmmn:2",
-        }
+
+        pmmn_settings = {"Pmmn", "Pmnm:1", "Pnmm:2", "Pmnm:2", "Pnmm", "Pnmm:1", "Pmmn:1", "Pmnm", "Pmmn:2"}
+        assert SpaceGroup.get_settings("Pmmn") == pmmn_settings
         assert SpaceGroup.get_settings("Pmna") == {"Pnmb", "Pman", "Pncm", "Pmna", "Pcnm", "Pbmn"}
 
     def test_crystal_system(self):
@@ -149,6 +149,13 @@ def test_is_compatible(self):
         assert sg.is_compatible(cubic)
         assert sg.is_compatible(rhom)
         assert not sg.is_compatible(hexagonal)
+        sg = SpaceGroup("R-3m", hexagonal=True)
+        assert not sg.is_compatible(cubic)
+        assert sg.is_compatible(hexagonal)
+        sg = SpaceGroup("R-3m", hexagonal=False)
+        assert sg.is_compatible(cubic)
+        assert sg.is_compatible(rhom)
+        assert not sg.is_compatible(hexagonal)
         sg = SpaceGroup("Pnma")
         assert sg.is_compatible(cubic)
         assert sg.is_compatible(tet)
@@ -200,15 +207,34 @@ def test_subgroup_supergroup(self):
     def test_hexagonal(self):
         for num in (146, 148, 155, 160, 161, 166, 167):
             sg = SpaceGroup.from_int_number(num, hexagonal=False)
-            assert not sg.symbol.endswith("H")
+            assert sg.hexagonal is False
+            sg = SpaceGroup.from_int_number(num, hexagonal=True)
+            assert sg.hexagonal is True
+
+    def test_full_symbol_warning(self):
+        warning_msg = "Full symbol not available, falling back to short Hermann Mauguin symbol P2_1ma instead"
+        # TODO need to find a way to reset the warnings registry.
+        # by default, warnings are raised only once and the same warning being tested here is raised below by
+        # assert sg.to_unicode_string() == "P2₁ma"
+        # so don't move this test below test_string
+
+        with pytest.warns(UserWarning, match=warning_msg) as warns:
+            _ = SpaceGroup("P2_1ma")
+        assert len(warns) == 1
 
     def test_string(self):
         sg = SpaceGroup("R-3c")
-        assert sg.to_latex_string() == r"R$\overline{3}$cH"
+        assert sg.to_latex_string() == r"R$\overline{3}$c"
         sg = SpaceGroup("P6/mmm")
         assert sg.to_latex_string() == "P6/mmm"
         sg = SpaceGroup("P4_1")
         assert sg.to_unicode_string() == "P4₁"
+        sg = SpaceGroup("P41")  # Added after issue #3862
+        assert sg.to_unicode_string() == "P4₁"
+        sg = SpaceGroup("P21ma")  # Added after issue #3862
+        assert sg.to_unicode_string() == "P2₁ma"
+        sg = SpaceGroup("P2_1ma")  # Added after issue #3862
+        assert sg.to_unicode_string() == "P2₁ma"
 
     def test_repr(self):
         for num in range(1, 231):
@@ -216,6 +242,11 @@ def test_repr(self):
             symbol = ORDERED_SYMBOLS[num - 1]
             assert repr(sg) in f"SpaceGroup({symbol=})"
 
+    def test_valid_symbol(self):  # Added after issue #3845
+        for num in range(1, 231):
+            symbol = SpaceGroup.from_int_number(num).symbol
+            assert SpaceGroup(symbol).int_number == num
+
     def test_raises_on_bad_int_number(self):
         for num in (-5, 0, 231, 1000):
             with pytest.raises(ValueError, match=f"International number must be between 1 and 230, got {num}"):

From 64fef0fa9cc686915eb843e7e139f49145044641 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Sun, 14 Jul 2024 12:42:44 -0700
Subject: [PATCH 75/95] Ruff fix.

---
 tests/util/test_typing.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/util/test_typing.py b/tests/util/test_typing.py
index 7790c437cd4..9b56e8d4705 100644
--- a/tests/util/test_typing.py
+++ b/tests/util/test_typing.py
@@ -68,7 +68,7 @@ def test_composition_like():
 
 
 def test_pbc_like():
-    assert type(PbcLike) == GenericAlias
+    assert isinstance(PbcLike, GenericAlias)
     assert get_args(PbcLike) == (bool, bool, bool)
 
 

From ae839ee3741cd7b2cb86c0f3a7d92c03e7844ebb Mon Sep 17 00:00:00 2001
From: "dependabot[bot]" <49699333+dependabot[bot]@users.noreply.github.com>
Date: Sun, 14 Jul 2024 21:56:35 -0700
Subject: [PATCH 76/95] Bump certifi from 2024.6.2 to 2024.7.4 (#3912)

Bumps [certifi](https://github.com/certifi/python-certifi) from 2024.6.2 to 2024.7.4.
- [Commits](https://github.com/certifi/python-certifi/compare/2024.06.02...2024.07.04)

---
updated-dependencies:
- dependency-name: certifi
  dependency-type: direct:production
...

Signed-off-by: dependabot[bot] <support@github.com>
Co-authored-by: dependabot[bot] <49699333+dependabot[bot]@users.noreply.github.com>
Co-authored-by: Shyue Ping Ong <shyuep@users.noreply.github.com>
---
 requirements.txt | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index 62faf1e6ecb..aecf3fc2b4d 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,6 +1,6 @@
 # This file was autogenerated by uv via the following command:
 #    uv pip compile pyproject.toml -o requirements.txt
-certifi==2024.6.2
+certifi==2024.7.4
     # via requests
 charset-normalizer==3.3.2
     # via requests

From 672778b66a116286657ba265c3129e38421bcc33 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Mon, 15 Jul 2024 12:57:45 +0800
Subject: [PATCH 77/95] Format aflow_prototypes.json and exclude it from
 codespell check in pre-commit (#3920)

* format aflow_prototypes.json

* ignore aflow json in pre-commit
---
 .pre-commit-config.yaml                     |     1 +
 src/pymatgen/analysis/aflow_prototypes.json | 82529 +++++++++++++++++-
 2 files changed, 82529 insertions(+), 1 deletion(-)

diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml
index 62f08e3e08f..bba0fa50a46 100644
--- a/.pre-commit-config.yaml
+++ b/.pre-commit-config.yaml
@@ -33,6 +33,7 @@ repos:
         stages: [ commit, commit-msg ]
         exclude_types: [ html ]
         additional_dependencies: [ tomli ] # needed to read pyproject.toml below py3.11
+        exclude: src/pymatgen/analysis/aflow_prototypes.json
 
   - repo: https://github.com/MarcoGorelli/cython-lint
     rev: v0.16.2
diff --git a/src/pymatgen/analysis/aflow_prototypes.json b/src/pymatgen/analysis/aflow_prototypes.json
index 7b6eb9a8cc2..a80e1621420 100644
--- a/src/pymatgen/analysis/aflow_prototypes.json
+++ b/src/pymatgen/analysis/aflow_prototypes.json
@@ -1 +1,82528 @@
-[{"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.0725000000000007, -3.5896752986864984, -5.076160982465778e-16], [-2.072499999999999, 3.5896752986864984, 2.538080491232889e-16], [0.0, 0.0, -9.496]], "a": 4.1450000000000005, "b": 4.145, "c": 9.496, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 141.29292225757536}, "sites": [{"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.2802000000000002, 0.2801999999999999, 0.33333], "xyz": [-1.1614290000000003, -1.1019124286649907e-15, -3.1653016800000002], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.9999999999999999, 0.7198000000000001, 0.6666633333333334], "xyz": [-3.5642854999999996, -1.005827018691956, -6.3306350133333344], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.7198, 1.9537414457130542e-18, 0.9999966666666666], "xyz": [-1.4917855000000004, -2.5838482799945415, -9.495968346666666], "label": "Hg"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5111000000000001, 0.5110999999999999, 0.83333], "xyz": [-2.1185094999999996, -8.4113601217869895e-16, -7.913301680000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9999999999999999, 0.4889000000000001, 0.16666333333333339], "xyz": [-3.08574525, -1.8346830451586684, -1.5826350133333342], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4889, 1.0, 0.49999666666666664], "xyz": [-3.0857452499999996, 1.8346830451586693, -4.747968346666667], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Auvray and F. Genet\",\n    title = \"  Affinement de la structure cristalline du cinabre $\\alpha$-HgS\",\n    journal = \" Bulletin de la Societe Francaise de Mineralogie et de Cristallographie\",\n    volume = \"96\",\n    year = \"1973\",\n    page_first = \"218\",\n    page_last = \"219\",\n    pages = \"218--219\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.074386"}}}, "tags": {"pearson": "hP6", "aflow": "AB_hP6_154_a_b", "strukturbericht": "B9", "mineral": "Cinnabar"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.2064, -0.0, -0.0], [-1.9633537483930366e-16, 3.2064, 1.9633537483930366e-16], [-1.6031999999999997, -1.6032, 3.9239]], "a": 3.2064, "b": 3.2064, "c": 4.531830942345489, "alpha": 110.71773016459983, "beta": 110.71773016459983, "gamma": 90.0, "volume": 40.341619666944005}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mo"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33529999999999993, 0.33529999999999993, 0.6705999999999999], "xyz": [1.117631143188191e-16, -3.7139997743906866e-17, 2.6313673399999997], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6647000000000001, 0.6647000000000001, 0.32940000000000014], "xyz": [1.6031999999999997, 1.6031999999999997, 1.2925326600000007], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Y. Harada and M. Morinaga and D. Saso and M. Takata and M. Sakata\",\n    title = \"  Refinement of crystal structure in MoSi$_2$\",\n    journal = \" Intermetallics\",\n    volume = \"6\",\n    year = \"1998\",\n    page_first = \"523\",\n    page_last = \"527\",\n    pages = \"523--527\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.091941"}}}, "tags": {"pearson": "tI6", "aflow": "AB2_tI6_139_a_e", "strukturbericht": "C11_b", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.74, 0.0, 3.514736313552904e-16], [-3.514736313552904e-16, 5.74, 3.514736313552904e-16], [0.0, 0.0, 5.74]], "a": 5.74, "b": 5.74, "c": 5.74, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 189.119224}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [2.87, 0.0, 1.757368156776452e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.87], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.757368156776452e-16, 2.87, 1.757368156776452e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.245, 0.245], "xyz": [1.4063, 1.4063, 1.4063], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.755, 0.755], "xyz": [1.4062999999999999, 4.3337, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.245, 0.755], "xyz": [4.3337, 1.4063, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.755, 0.245], "xyz": [4.3337, 4.3337, 1.4063000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.755, 0.755], "xyz": [4.3337, 4.3337, 4.3337], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.245, 0.245], "xyz": [4.3337, 1.4063, 1.4063000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.755, 0.245], "xyz": [1.4062999999999999, 4.3337, 1.4063000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.245, 0.755], "xyz": [1.4063, 1.4063, 4.3337], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.757368156776452e-16, 2.87, 2.87], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.87, 2.87, 3.514736313552904e-16], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.87, 0.0, 2.87], "label": "Ni"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.87, 2.87, 2.8700000000000006], "label": "Mo"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cP16 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.118643"}}}, "tags": {"pearson": "cP16", "aflow": "AB11CD3_cP16_221_a_dg_b_c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 2.635], [-2.46, 2.395, 1.3175], [-2.4599999999999995, -2.395, 1.3174999999999997]], "a": 2.635, "b": 3.6774218210588785, "c": 3.6774218210588785, "alpha": 81.27507147249617, "beta": 69.00617672446863, "gamma": 69.00617672446863, "volume": 31.049258999999992}, "sites": [{"species": [{"element": "As", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "As"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.42500000000000027, 0.4999999999999999, 0.5], "xyz": [-2.4599999999999995, -2.220446049250313e-16, 2.4373750000000003], "label": "Ga"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Samuel T. Weir and Yogesh K. Vohra and Craig A. Vanderborgh and Arthur L. Ruoff\",\n    title = \"  Structural phase transitions in GaAs to 108 GPa\",\n    journal = \" Physical Review B\",\n    volume = \"39\",\n    year = \"1989\",\n    page_first = \"1280\",\n    page_last = \"1285\",\n    pages = \"1280--1285\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.128544"}}}, "tags": {"pearson": "oI4", "aflow": "AB_oI4_44_a_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.100528604728859, 0.0, 0.14675956956230699], [0.0, 0.0, -4.76], [4.600385700997032e-16, -7.513, -4.600385700997032e-16]], "a": 3.1039999999999996, "b": 4.76, "c": 7.513, "alpha": 90.0, "beta": 90.0, "gamma": 92.71, "volume": 110.8807318988809}, "sites": [{"species": [{"element": "Te", "occu": 1.0}], "abc": [0.75, 0.52, 0.77], "xyz": [-2.325396453546644, -5.78501, -2.36513032282827], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.2500000000000001, 0.48, 0.27], "xyz": [-0.775132151182215, -2.0285100000000003, -2.248110107609423], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.52, 0.98, 0.0], "xyz": [-1.6122748744590067, 0.0, -4.5884850238276], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.48, 0.019999999999999907, 0.5], "xyz": [-1.4882537302698522, -3.7565, -0.024755406610092425], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Katsutoshi Aoki and Osamu Shimomura and Shigeru Minomura\",\n    title = \"  Crystal Structure of the High-Pressure Phase of Tellurium\",\n    journal = \" Journal of the Physical Society of Japan\",\n    volume = \"48\",\n    year = \"1980\",\n    page_first = \"551\",\n    page_last = \"556\",\n    pages = \"551--556\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.134632"}}}, "tags": {"pearson": "mP4", "aflow": "A_mP4_4_2a", "strukturbericht": "None", "mineral": "High Pressure (4-7GPa) Tellurium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.2615, -3.8305, -3.7302741502028373e-16], [-2.2615000000000003, 3.8305, 9.607354139310985e-17], [0.0, 0.0, -4.524]], "a": 4.448270731419121, "b": 4.448270731419121, "c": 4.524, "alpha": 90.0, "beta": 90.0, "gamma": 118.88539872839286, "volume": 78.37989018599998}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.8451, 0.15490000000000004, 0.919], "xyz": [-2.2615, -2.6438110999999997, -4.1575560000000005], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.15490000000000004, 0.8451, 0.08099999999999996], "xyz": [-2.2615000000000003, 2.6438110999999997, -0.3664439999999998], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.34509999999999996, 0.6549, 0.581], "xyz": [-2.2615000000000003, 1.1866889, -2.628444], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6549, 0.34509999999999996, 0.41900000000000004], "xyz": [-2.2615, -1.1866889, -1.8955560000000005], "label": "Ga"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Brahama D. Sharma and Jerry Donohue\",\n    title = \"  A refinement of the crystal structure of gallium\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"117\",\n    year = \"1962\",\n    page_first = \"293\",\n    page_last = \"300\",\n    pages = \"293--300\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.144129"}}}, "tags": {"pearson": "oC8", "aflow": "A_oC8_64_f", "strukturbericht": "A11", "mineral": "alpha"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.765, 0.0, 0.0], [-3.5300443985422453e-16, 5.765, 3.5300443985422453e-16], [2.8825, -2.8825, -4.721]], "a": 5.765, "b": 5.765, "c": 6.237423626786945, "alpha": 117.52463212738073, "beta": 117.52463212738073, "gamma": 90.0, "volume": 156.903497225}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8750000000000001, 0.625, 0.7500000000000001], "xyz": [-2.8825000000000003, 1.4412499999999997, -3.5407500000000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.12500000000000033, 0.3750000000000001, 0.25], "xyz": [-1.9984014443252818e-15, 1.4412500000000006, -1.1802499999999998], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000003, 0.5000000000000002, 2.220446049250313e-16], "xyz": [-2.882500000000001, 2.8825000000000007, -8.717703599239605e-16], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000002, 2.220446049250313e-16, 2.220446049250313e-16], "xyz": [-2.8825000000000007, 6.400435736964027e-16, -1.0482725798510728e-15], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5000000000000002, 0.0, 0.5000000000000002], "xyz": [-1.4412500000000006, -1.4412500000000006, -2.360500000000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [2.438528826486723e-17, 1.0, 0.5], "xyz": [1.4412499999999995, 4.3237499999999995, -2.3604999999999996], "label": "Mn"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7411000000000001, 0.7689, 0.48219999999999985], "xyz": [-2.8825000000000007, 3.042767, -2.276466199999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25890000000000046, 0.2311000000000003, 0.5178000000000003], "xyz": [-1.8968862036672363e-15, -0.16026699999999894, -2.444533800000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25890000000000035, 0.7867000000000002, 0.5178000000000003], "xyz": [-1.4527969938171737e-15, 3.042767, -2.444533800000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7411000000000001, 0.21330000000000016, 0.4822000000000001], "xyz": [-2.8825000000000003, -0.16026699999999924, -2.2764662], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2867000000000004, 0.7589000000000001, 0.01780000000000015], "xyz": [-1.601517000000002, 4.32375, -0.08403380000000044], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26890000000000025, 0.24109999999999987, 0.9822], "xyz": [1.2809829999999982, -1.4412500000000004, -4.6369662], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7132999999999999, 0.24109999999999998, 0.9821999999999997], "xyz": [-1.280983, -1.4412499999999995, -4.636966199999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7311000000000003, 0.7589000000000002, 0.01780000000000037], "xyz": [-4.163483, 4.32375, -0.08403380000000149], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"D. Jarosch\",\n    title = \"  Crystal structure refinement and reflectance measurements of hausmannite, Mn$_3$O$_4$\",\n    journal = \" Mineralogy and Petrology\",\n    volume = \"37\",\n    year = \"1987\",\n    page_first = \"15\",\n    page_last = \"23\",\n    pages = \"15--23\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.163370"}}}, "tags": {"pearson": "tI28", "aflow": "A3B4_tI28_141_ad_h", "strukturbericht": "None", "mineral": "Hausmannite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 5.4043], [5.4224, -0.0, 3.320262401848304e-16], [-4.684886330138199e-16, 7.651, 4.684886330138199e-16]], "a": 5.4043, "b": 5.4224, "c": 7.651, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 224.20701812432}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.9916, 0.4877, 0.25], "xyz": [2.64450448, 1.91275, 5.358903880000001], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5084, 0.9877, 0.25], "xyz": [5.35570448, 1.91275, 2.7475461200000004], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0084, 0.5123, 0.75], "xyz": [2.777895519999999, 5.73825, 0.045396120000000525], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.4915999999999999, 0.012299999999999976, 0.75], "xyz": [0.06669551999999952, 5.73825, 2.65675388], "label": "Ca"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5, 0.49999999999999994, 0.5], "xyz": [2.711199999999999, 3.8255, 2.7021500000000005], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [1.0, 1.730897694946506e-33, 0.5], "xyz": [-2.3424431650690996e-16, 3.8255, 5.4043], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.49999999999999994, 0.5, 0.0], "xyz": [2.7112, 0.0, 2.7021499999999996], "label": "Ti"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0586, 0.0313, 0.25], "xyz": [0.1697211199999999, 1.91275, 0.3166919800000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4414, 0.5313, 0.25], "xyz": [2.88092112, 1.91275, 2.38545802], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9414, 0.9687, 0.75], "xyz": [5.2526788799999995, 5.73825, 5.08760802], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5586, 0.46869999999999995, 0.75], "xyz": [2.541478879999999, 5.73825, 3.0188419800000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.213, 0.288, 0.537], "xyz": [1.5616511999999996, 4.108587, 1.1511159000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.28700000000000003, 0.7879999999999999, 0.963], "xyz": [4.272851199999998, 7.367913, 1.551034100000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7869999999999999, 0.712, 0.03699999999999992], "xyz": [3.8607487999999996, 0.28308699999999937, 4.2531840999999995], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.713, 0.212, 0.46299999999999997], "xyz": [1.1495487999999996, 3.542413, 3.8532659], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7869999999999999, 0.712, 0.46299999999999997], "xyz": [3.8607487999999996, 3.542413, 4.2531840999999995], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7129999999999999, 0.21200000000000002, 0.03699999999999992], "xyz": [1.1495488, 0.28308699999999937, 3.8532658999999994], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.213, 0.2879999999999999, 0.963], "xyz": [1.5616511999999991, 7.367913, 1.1511159000000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.28700000000000003, 0.788, 0.537], "xyz": [4.2728512, 4.108587, 1.5510341000000007], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Takamitsu Yamanaka and Noriyuki Hirai and Yutaka Komatsu\",\n    title = \"  Structure change of Ca$_{1-x}$Sr$_x$TiO$_3$ perovskite with composition and pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"87\",\n    year = \"2002\",\n    page_first = \"1183\",\n    page_last = \"1189\",\n    pages = \"1183--1189\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.177818"}}}, "tags": {"pearson": "oP20", "aflow": "AB3C_oP20_62_c_cd_a", "strukturbericht": "None", "mineral": "Orthorhombic Perovskite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.8187, 0.0, 2.338279365951999e-16], [-2.3778354575644586e-16, 3.8833, 2.3778354575644586e-16], [0.0, 0.0, 11.6687]], "a": 3.8187, "b": 3.8833, "c": 11.6687, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 173.03699257067703}, "sites": [{"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.5, 0.5, 0.18445], "xyz": [1.9093499999999999, 1.94165, 2.152291715], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.5, 0.5, 0.81555], "xyz": [1.9093499999999999, 1.94165, 9.516408284999999], "label": "Ba"}, {"species": [{"element": "Y", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [1.9093499999999999, 1.94165, 5.83435], "label": "Y"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.3554], "xyz": [0.0, 0.0, 4.147055979999999], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.6446000000000001], "xyz": [0.0, 0.0, 7.52164402], "label": "Cu"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.1889177287822293e-16, 1.94165, 1.1889177287822293e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.1579], "xyz": [0.0, 0.0, 1.84248773], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.8421], "xyz": [0.0, 0.0, 9.82621227], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.3771], "xyz": [-1.1889177287822293e-16, 1.94165, 4.40026677], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.6229], "xyz": [-1.1889177287822293e-16, 1.94165, 7.26843323], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.3788], "xyz": [1.90935, 0.0, 4.42010356], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.6212], "xyz": [1.90935, 0.0, 7.248596439999999], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. I. F. David and W. T. A. Harrison and J. M. F. Gunn and O. Moze, A. K. Soper and P. Day and J. D. Jorgensen and D. G. Hinks and M. A. Beno and L. Soderholm and D. W. Capone II and I. K. Schuller and C. U. Segre and K. Zhang and J. D. Grace\",\n    title = \"  Structure and crystal chemistry of the high-Tc superconductor YBa$_2$Cu$_3$O$_{7-x}$\",\n    journal = \" Nature\",\n    volume = \"327\",\n    year = \"1987\",\n    page_first = \"310\",\n    page_last = \"312\",\n    pages = \"310--312\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.191996"}}}, "tags": {"pearson": "oP13", "aflow": "A2B3C7D_oP13_47_t_aq_eqrs_h", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.7817, -0.0, -0.0], [-2.315623400167773e-16, 3.7817, 2.315623400167773e-16], [-1.89085, -1.89085, 6.62435]], "a": 3.7817, "b": 3.7817, "c": 7.143713345837723, "alpha": 105.3483713038484, "beta": 105.34837130384841, "gamma": 90.0, "volume": 94.73651783057149}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.36075, 0.36075, 0.7215], "xyz": [1.1067680105725233e-17, 1.1067680105725233e-17, 4.779468525], "label": "La"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.63925, 0.63925, 0.27849999999999997], "xyz": [1.89085, 1.89085, 1.8448814749999998], "label": "La"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.0, 0.5, 1.0], "xyz": [1.89085, 0.0, 6.62435], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [1.89085, 0.0, 0.0], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.18239999999999998, 0.18239999999999998, 0.36479999999999996], "xyz": [-3.748686250304445e-17, -3.748686250304445e-17, 2.41656288], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8176, 0.8176, 0.6352], "xyz": [1.89085, 1.89085, 4.20778712], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {J. D. Jorgensen and H.-B. Sch\\\"{u}ttler and D. G. Hinks and D. W. Capone, II and K. Zhang and M. B. Brodsky},\n    title = \"  Lattice instability and high-$T_c$ superconductivity in La$_{2-x}$Ba$_x$CuO$_4$\",\n    journal = \" Physical Review Letters\",\n    volume = \"58\",\n    year = \"1987\",\n    page_first = \"1024\",\n    page_last = \"1029\",\n    pages = \"1024--1029\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.211581"}}}, "tags": {"pearson": "tI14", "aflow": "AB2C4_tI14_139_a_e_ce", "strukturbericht": "None", "mineral": "(La,Ba)CuO4"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.3864], [4.4446, -0.0, 2.721532581745163e-16], [-3.321609513327366e-16, 5.4246, 3.321609513327366e-16]], "a": 3.3864, "b": 4.4446, "c": 5.4246, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 81.64670393462401}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.49999999999999994, 0.5, 0.5], "xyz": [2.2223, 2.7123, 1.6932000000000003], "label": "Fe"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [3.802738100459824e-33, 0.2004, 0.3787], "xyz": [0.89069784, 2.05429602, 1.8032886520788042e-16], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.49999999999999994, 0.7003999999999999, 0.12130000000000002], "xyz": [3.11299784, 0.65800398, 1.6932], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5, 0.2996, 0.8787], "xyz": [1.3316021599999999, 4.76659602, 1.6932000000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [1.9996194434847605e-32, 0.7996, 0.6213], "xyz": [3.5539021600000003, 3.3703039799999996, 4.2398534429937256e-16], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Milan Rieder and John C. Crelling and Ond\\v{r}ej \\v{S}ustai and Milan Dr\\'{a}bek and Zden\\v{e}k Weiss and Mariana Klementov\\'{a},\",\n    title = \"  Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic\",\n    journal = \" International Journal of Coal Geology\",\n    volume = \"71\",\n    year = \"2007\",\n    page_first = \"115\",\n    page_last = \"121\",\n    pages = \"115--121\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.221853"}}}, "tags": {"pearson": "oP6", "aflow": "AB2_oP6_58_a_g", "strukturbericht": "C18", "mineral": "Marcasite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 6.12], [8.56, -0.0, 5.241488300350672e-16], [-5.241488300350672e-16, 8.56, 5.241488300350672e-16]], "a": 6.12, "b": 8.56, "c": 8.56, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 448.4344320000001}, "sites": [{"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.857, 0.375, 0.9170000000000001], "xyz": [3.2099999999999995, 7.849520000000002, 5.244840000000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.643, 0.875, 0.08300000000000002], "xyz": [7.49, 0.7104800000000002, 3.9351600000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.643, 0.6250000000000001, 0.41700000000000004], "xyz": [5.350000000000001, 3.5695200000000007, 3.9351600000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.857, 0.12500000000000003, 0.583], "xyz": [1.07, 4.99048, 5.24484], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.14300000000000002, 0.08300000000000002, 0.6250000000000001], "xyz": [0.7104799999999999, 5.350000000000001, 0.8751600000000005], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.357, 0.583, 0.375], "xyz": [4.99048, 3.21, 2.1848400000000003], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.357, 0.9170000000000001, 0.125], "xyz": [7.849520000000002, 1.07, 2.1848400000000003], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.14300000000000002, 0.41700000000000004, 0.875], "xyz": [3.5695200000000002, 7.49, 0.8751600000000008], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.14300000000000002, 0.6250000000000001, 0.08300000000000002], "xyz": [5.350000000000001, 0.7104800000000002, 0.8751600000000005], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.357, 0.12500000000000003, 0.9170000000000001], "xyz": [1.0699999999999998, 7.849520000000002, 2.1848400000000003], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.357, 0.375, 0.583], "xyz": [3.2099999999999995, 4.99048, 2.1848400000000003], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.14300000000000002, 0.875, 0.41700000000000004], "xyz": [7.49, 3.5695200000000007, 0.8751600000000008], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.857, 0.9170000000000001, 0.375], "xyz": [7.849520000000002, 3.21, 5.244840000000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.643, 0.41700000000000004, 0.6250000000000001], "xyz": [3.5695200000000002, 5.350000000000001, 3.9351600000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.643, 0.08300000000000002, 0.875], "xyz": [0.7104799999999998, 7.49, 3.9351600000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.857, 0.583, 0.125], "xyz": [4.99048, 1.07, 5.24484], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Keesom and K. W. Taconis\",\n    title = \"  On the crystal structure of chlorine\",\n    journal = \" Physica\",\n    volume = \"3\",\n    year = \"1936\",\n    page_first = \"237\",\n    page_last = \"242\",\n    pages = \"237--242\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.235533"}}}, "tags": {"pearson": "tP16", "aflow": "A_tP16_138_j", "strukturbericht": "A18", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.9993, -0.0, -0.0], [-2.4488649719150047e-16, 3.9993, 2.4488649719150047e-16], [-1.99965, -1.99965, 8.6415]], "a": 3.9993, "b": 3.9993, "c": 9.092454151382894, "alpha": 102.70457638053004, "beta": 102.70457638053004, "gamma": 90.0, "volume": 138.215611834335}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [2.085911806718652e-33, 0.49999999999999994, 1.0903357024177269e-33], "xyz": [-1.224432485957502e-16, 1.9996499999999997, 1.224432485957502e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5, 0.9999999999999999, 0.0], "xyz": [1.9996499999999997, 3.9992999999999994, 2.448864971915004e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.25, 0.7499999999999999, 0.5], "xyz": [-2.220446049250313e-16, 1.9996499999999995, 4.32075], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.75, 0.25, 0.5], "xyz": [1.99965, 0.0, 4.32075], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3749799999999999, 0.37497999999999987, 0.7499599999999998], "xyz": [4.8086411297276743e-17, -1.7395819362775456e-16, 6.480779339999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.62502, 0.62502, 0.25004000000000004], "xyz": [1.99965, 1.99965, 2.160720660000001], "label": "Al"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.11885999999999998, 0.11885999999999997, 0.23771999999999996], "xyz": [-4.2735690986006606e-17, -4.2735690986006606e-17, 2.0542573799999997], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.8811400000000001, 0.88114, 0.7622800000000003], "xyz": [1.9996499999999997, 1.9996499999999993, 6.587242620000003], "label": "Zr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Y. Ma and C. R{\\o}mming and B. Lebech and J. Gj{\\o}nnes and J. Taft{\\o}\",\n    title = \"  Structure Refinement of AI3Zr using Single-Crystal X-ray Diffraction, Powder Neutron Diffraction and CBED\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"48\",\n    year = \"1992\",\n    page_first = \"11\",\n    page_last = \"16\",\n    pages = \"11--16\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.258394"}}}, "tags": {"pearson": "tI16", "aflow": "A3B_tI16_139_cde_e", "strukturbericht": "D0_23", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 4.2], [6.24, -0.0, 3.820898013339742e-16], [-3.9372394592587406e-16, 6.43, 3.9372394592587406e-16]], "a": 4.2, "b": 6.24, "c": 6.43, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 168.51744}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5, 0.5, 0.49999999999999994], "xyz": [3.12, 3.2149999999999994, 2.1], "label": "Ca"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [1.130026741941844e-32, 0.27499999999999997, 0.325], "xyz": [1.7159999999999995, 2.08975, 2.33034977792752e-16], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.5, 0.775, 0.175], "xyz": [4.836, 1.1252499999999999, 2.1000000000000005], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.5, 0.22499999999999998, 0.8249999999999998], "xyz": [1.4039999999999997, 5.3047499999999985, 2.1000000000000005], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [1.3956327971514242e-32, 0.725, 0.675], "xyz": [4.524, 4.34025, 5.427787694670964e-16], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. K. van Bever and W. Nieuwenkamp\",\n    title = \"  Die Kristallstruktur von Calciumchlorid, CaCl$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"90\",\n    year = \"1935\",\n    page_first = \"374\",\n    page_last = \"376\",\n    pages = \"374--376\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.266415"}}}, "tags": {"pearson": "oP6", "aflow": "AB2_oP6_58_a_g", "strukturbericht": "C35", "mineral": "Hydrophilite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.46, -0.0, -0.0], [-3.343285761672274e-16, 5.46, 3.343285761672274e-16], [-2.7299999999999995, -2.73, 5.3625]], "a": 5.46, "b": 5.46, "c": 6.607738361194396, "alpha": 114.40298987790366, "beta": 114.40298987790366, "gamma": 90.0, "volume": 159.864705}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.24999999999999994, 0.7499999999999999, 0.5], "xyz": [-2.220446049250313e-16, 2.7299999999999995, 2.6812500000000004], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.7499999999999999, 0.24999999999999978, 0.5], "xyz": [2.73, -1.1102230246251565e-15, 2.68125], "label": "Cu"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Fe"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.37699999999999995, 0.377, 0.264], "xyz": [1.3376999999999997, 1.3377, 1.4157000000000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.113, 0.623, 0.736], "xyz": [-1.3922999999999999, 1.3923, 3.9468], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.623, 0.11299999999999993, 0.736], "xyz": [1.3923000000000003, -1.3923000000000003, 3.9467999999999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8869999999999999, 0.8869999999999999, 0.264], "xyz": [4.122299999999999, 4.122299999999999, 1.4157000000000004], "label": "S"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.49999999999999994, 0.49999999999999994, 0.0], "xyz": [2.7299999999999995, 2.7299999999999995, 1.6716428808361368e-16], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"L. O. Brockway\",\n    title = \"  The Crystal Structure of Stannite, Cu$_2$FeSnS$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"89\",\n    year = \"1934\",\n    page_first = \"434\",\n    page_last = \"441\",\n    pages = \"434--441\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.285488"}}}, "tags": {"pearson": "tI16", "aflow": "A2BC4D_tI16_121_d_a_i_b", "strukturbericht": "H2_6", "mineral": "Stannite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.1665200000000002, -3.7525227156141243, -1.7763568394002505e-15], [2.1665199999999984, -3.7525227156141243, -0.0], [-4.440892098500626e-16, -2.501681810409416, 4.524433333333333]], "a": 4.3330400000000004, "b": 4.33304, "c": 5.1700008576702485, "alpha": 65.22499536555267, "beta": 65.22499536555269, "gamma": 59.999999999999986, "volume": 73.5665214959334}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.8333300000000003, 0.16666999999999998, 0.49999999999999956], "xyz": [-1.4443322232000015, -5.003363620818832, 2.2622166666666628], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5000000000000007, 0.8333299999999998, 0.4999999999999998], "xyz": [0.7221661115999966, -6.25419201761449, 2.2622166666666645], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.16667000000000032, 0.5, 0.49999999999999956], "xyz": [0.7221661115999982, -3.7525352240231764, 2.262216666666664], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.16666999999999987, 0.83333, 0.5], "xyz": [1.4443322231999987, -5.003363620818832, 2.262216666666666], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5, 0.16666999999999976, 0.5], "xyz": [-0.7221661116000011, -3.752535224023175, 2.2622166666666654], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8333300000000001, 0.4999999999999999, 0.4999999999999998], "xyz": [-0.7221661116000018, -6.254192017614488, 2.2622166666666637], "label": "C"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"N. Emery and C. H\\'{e}rold and M. d'Astuto and V. Garcia and Ch. Bellin and J. F. Mar\\^{e}ch\\'{e} and P. Lagrange, and G. Loupias\",\n    title = \"  Superconductivity of Bulk CaC6\",\n    journal = \" Physical Review Letters\",\n    volume = \"95\",\n    year = \"2005\",\n    page_first = \"087003\",\n    page_last = \"087003\",\n    pages = \"087003--087003\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.304573"}}}, "tags": {"pearson": "hR7", "aflow": "A6B_hR7_166_g_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.0084999999999997, -3.0085, -3.684349895234812e-16], [-3.0085, 3.0085, 0.0], [0.0, 0.0, -4.3395]], "a": 4.254661502399457, "b": 4.254661502399457, "c": 4.3395, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 78.55425605775001}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-3.0084999999999997, 0.0, -2.16975], "label": "Si"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -2.16975], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [4.923672474663107e-17, 0.5, 1.0], "xyz": [-1.5042500000000003, 1.5042499999999999, -4.3395], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 3.524097574245019e-17, 7.20327785850815e-33], "xyz": [-1.5042499999999999, -1.50425, -1.8421749476174063e-16], "label": "U"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. VIII. Crystal structure studies of uranium silicides and of CeSi$_2$, NpSi$_2$, and PuSi$_2$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"2\",\n    year = \"1949\",\n    page_first = \"94\",\n    page_last = \"99\",\n    pages = \"94--99\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.322148"}}}, "tags": {"pearson": "tI16", "aflow": "AB3_tI16_140_b_ah", "strukturbericht": "D0_c", "mineral": "Uranium Silicide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5050000000000006, -2.6067364653911604, -3.686186865433533e-16], [-1.5049999999999992, 2.6067364653911604, 1.8430934327167666e-16], [0.0, 0.0, -14.61]], "a": 3.0100000000000002, "b": 3.01, "c": 14.61, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 114.6341034756882}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -10.9575], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.2500000000000001], "xyz": [0.0, 0.0, -3.6525000000000016], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.41700000000000015], "xyz": [-1.5050150500000001, -0.8689034660088356, -6.0923700000000025], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.917], "xyz": [-1.5050150499999995, 0.8689034660088353, -13.39737], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.583], "xyz": [-1.5050150499999995, 0.8689034660088353, -8.517629999999999], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.66667, 0.33332999999999996, 0.08300000000000007], "xyz": [-1.5050000000000001, -0.8689295333734895, -1.2126300000000012], "label": "Mo"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -7.305], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.8340000000000001], "xyz": [-1.5050150500000001, -0.8689034660088356, -12.184740000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.3340000000000001], "xyz": [-1.5050150499999995, 0.8689034660088353, -4.879740000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.16600000000000004], "xyz": [-1.5050150499999995, 0.8689034660088353, -2.4252600000000006], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33332999999999996, 0.6660000000000001], "xyz": [-1.5050000000000001, -0.8689295333734895, -9.730260000000001], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Nowotny and R. Parth\\'{e} and R. Kieffer and F. Benesovsky\",\n    title = {  Das Dreistoffsystem: Molybd\\\"{a}n--Silizium--Kohlenstoff},\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"85\",\n    year = \"1954\",\n    page_first = \"255\",\n    page_last = \"272\",\n    pages = \"255--272\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.336113"}}}, "tags": {"pearson": "hP12", "aflow": "AB_hP12_194_af_bf", "strukturbericht": "None", "mineral": "Molybdenum Carbide MAX Phase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.70465, -2.70465, 0.0], [-2.70465, 0.0, -2.70465], [0.0, -2.70465, -2.70465]], "a": 3.8249527114723914, "b": 3.8249527114723914, "c": 3.8249527114723914, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 39.56974148558925}, "sites": [{"species": [{"element": "S", "occu": 1.0}], "abc": [0.7499999999999996, 0.7500000000000002, 0.7500000000000002], "xyz": [-4.0569749999999996, -4.0569749999999996, -4.056975000000001], "label": "S"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Zn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Brian J. Skinner\",\n    title = \"  Unit-Cell Edges of Natural and Synthetic Sphalerites\",\n    journal = \" American Mineralogist\",\n    volume = \"46\",\n    year = \"1961\",\n    page_first = \"1399\",\n    page_last = \"1411\",\n    pages = \"1399--1411\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.357808"}}}, "tags": {"pearson": "cF8", "aflow": "AB_cF8_216_c_a", "strukturbericht": "B3", "mineral": "Zincblende, Sphalerite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.2101, 0.0, 2.577942744545136e-16], [-2.577942744545136e-16, 4.2101, 2.577942744545136e-16], [0.0, 0.0, 4.2101]], "a": 4.2101, "b": 4.2101, "c": 4.2101, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 74.62377835630099}, "sites": [{"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.288971372272568e-16, 2.10505, 2.10505], "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.10505, 2.10505, 2.577942744545136e-16], "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.10505, 0.0, 2.10505], "label": "Nb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [2.10505, 0.0, 1.288971372272568e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.10505], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.288971372272568e-16, 2.10505, 1.288971372272568e-16], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. L. Bowman and T. C. Wallace and J. L. Yarnell and R. G. Wenzel\",\n    title = \"  The crystal structure of niobium monoxide\",\n    journal = \" Acta Crystallographica\",\n    volume = \"21\",\n    year = \"1966\",\n    page_first = \"843\",\n    page_last = \"843\",\n    pages = \"843--843\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.370464"}}}, "tags": {"pearson": "cP6", "aflow": "AB_cP6_221_c_d", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.3, -4.3, 0.0], [-4.3, 0.0, -4.3], [0.0, -4.3, -4.3]], "a": 6.081118318204308, "b": 6.081118318204308, "c": 6.081118318204308, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 159.01399999999998}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.9999999999999999, 0.4999999999999999], "xyz": [-4.299999999999999, -2.1499999999999995, -6.449999999999998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.49999999999999994, 1.3958472620650587e-17], "xyz": [-2.1499999999999995, -6.002143226879753e-17, -2.1499999999999995], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4999999999999998, 0.9999999999999998, 1.3893924770381684e-16], "xyz": [-6.4499999999999975, -2.1499999999999995, -4.3], "label": "C"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.7549999999999999, 0.7549999999999999, 0.7549999999999999], "xyz": [-6.4929999999999986, -6.4929999999999986, -6.4929999999999986], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.7550000000000001, 0.7550000000000001, 0.235], "xyz": [-6.493, -4.257, -4.257], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.7549999999999997, 0.235, 0.7550000000000001], "xyz": [-4.256999999999998, -6.4929999999999986, -4.257000000000001], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.2350000000000001, 0.7549999999999999, 0.7549999999999999], "xyz": [-4.257, -4.257, -6.4929999999999986], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.2450000000000001, 0.24499999999999997, 0.24499999999999997], "xyz": [-2.107, -2.107, -2.1069999999999998], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.2450000000000001, 0.24500000000000005, 0.7649999999999997], "xyz": [-2.1070000000000007, -4.342999999999999, -4.342999999999998], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.24500000000000033, 0.765, 0.2449999999999996], "xyz": [-4.343000000000002, -2.1069999999999998, -4.342999999999998], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.7650000000000006, 0.24499999999999988, 0.24499999999999983], "xyz": [-4.343000000000002, -4.343000000000002, -2.106999999999999], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Goretzki\",\n    title = \"  Neutron Diffraction Studies on Titanium-Carbon and Zirconium-Carbon Alloys\",\n    journal = \" Physica Status Solidi B\",\n    volume = \"20\",\n    year = \"1967\",\n    page_first = \"K141\",\n    page_last = \"K143\",\n    pages = \"K141--K143\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.418550"}}}, "tags": {"pearson": "cF48", "aflow": "AB2_cF48_227_c_e", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 5.634], [10.59, -0.0, 6.484504801485235e-16], [-6.484504801485235e-16, 10.59, 6.484504801485235e-16]], "a": 5.634, "b": 10.59, "c": 10.59, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 631.8423954000001}, "sites": [{"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [0.0, 0.0, 2.817], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.5, 0.5], "xyz": [5.295, 5.295, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.1033, 0.1033], "xyz": [1.093947, 1.093947, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.6033, 0.3967], "xyz": [6.388946999999999, 4.201053, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.39670000000000005, 0.6033], "xyz": [4.201053000000001, 6.388946999999999, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.8967, 0.8967], "xyz": [9.496053, 9.496053, 5.634000000000002], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.3667, 0.0383], "xyz": [3.883353, 0.405597, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.8667, 0.4617], "xyz": [9.178353, 4.889403, 2.817000000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.13329999999999997, 0.5383], "xyz": [1.4116469999999992, 5.700597, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [2.3115450709911884e-33, 0.6333, 0.9617], "xyz": [6.7066469999999985, 10.184403, 1.034278515836895e-15], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.9617, 0.6333], "xyz": [10.184403, 6.706646999999999, 5.634000000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.4617, 0.8667], "xyz": [4.889402999999999, 9.178353, 2.817000000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.5383, 0.13329999999999997], "xyz": [5.700597, 1.4116469999999997, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.0383, 0.3667], "xyz": [0.40559699999999976, 3.883353, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.5608000000000001, 0.2354], "xyz": [5.938872000000001, 2.492886, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.060799999999999965, 0.2646], "xyz": [0.6438719999999994, 2.802114, 2.8169999999999997], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.9392, 0.7354], "xyz": [9.946128, 7.787886, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.4392, 0.7646], "xyz": [4.651127999999999, 8.097114, 5.634000000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.7646, 0.43920000000000003], "xyz": [8.097114, 4.651128, 5.634000000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.2646, 0.06079999999999997], "xyz": [2.802114, 0.6438719999999997, 2.8169999999999997], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.49999999999999994, 0.7354, 0.9392], "xyz": [7.787885999999999, 9.946128, 2.8170000000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.0, 0.2354, 0.5608000000000001], "xyz": [2.4928859999999995, 5.938872000000001, 5.634], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.27, 0.3183, 0.3183], "xyz": [3.370797, 3.370797, 1.5211800000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.22999999999999998, 0.8183, 0.18169999999999997], "xyz": [8.665797, 1.9242029999999997, 1.2958200000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.22999999999999998, 0.1817, 0.8183], "xyz": [1.9242029999999994, 8.665797, 1.2958200000000006], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.27, 0.6817, 0.6817], "xyz": [7.219202999999999, 7.219202999999999, 1.521180000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.73, 0.6817, 0.6817], "xyz": [7.219202999999999, 7.219202999999999, 4.11282], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.77, 0.1817, 0.8183], "xyz": [1.9242029999999994, 8.665797, 4.338180000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.77, 0.8183, 0.18169999999999997], "xyz": [8.665797, 1.9242029999999997, 4.338180000000001], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.7299999999999999, 0.3183, 0.3183], "xyz": [3.370797, 3.370797, 4.112819999999999], "label": "U"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Charles W. Tucker, Jr. and Peter Senio\",\n    title = \"  An improved determination of the crystal structure of $\\beta$-uranium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"6\",\n    year = \"1953\",\n    page_first = \"753\",\n    page_last = \"760\",\n    pages = \"753--760\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.448074"}}}, "tags": {"pearson": "tP30", "aflow": "A_tP30_136_bf2ij", "strukturbericht": "A_b", "mineral": "beta Uranium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.388, -0.0, 3.911521876476646e-16], [-3.9305039018634297e-16, 6.419, -0.0], [1.9652519509317149e-16, -3.2095, 5.6785]], "a": 6.388, "b": 6.419, "c": 6.522748845387196, "alpha": 119.47522404517704, "beta": 90.0, "gamma": 90.0, "volume": 232.84446210199997}, "sites": [{"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.49999999999999994, 0.0], "xyz": [3.194, 3.2094999999999994, 1.955760938238323e-16], "label": "Pt"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.6729999999999999, 0.703, 0.752], "xyz": [4.299123999999999, 2.0990129999999994, 4.270232], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.3269999999999999, 0.04899999999999993, 0.7519999999999998], "xyz": [2.0888759999999995, -2.099013, 4.270231999999998], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.17300000000000001, 0.5489999999999999, 0.7519999999999999], "xyz": [1.105124, 1.110487, 4.270231999999999], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.827, 0.20299999999999999, 0.752], "xyz": [5.282876, -1.110487, 4.270232], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.827, 0.7979999999999999, 0.25], "xyz": [5.282876, 4.319986999999999, 1.4196250000000001], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.17300000000000001, 0.45199999999999996, 0.25000000000000006], "xyz": [1.1051239999999998, 2.0990129999999994, 1.4196250000000004], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.3269999999999999, 0.9519999999999998, 0.25], "xyz": [2.088875999999999, 5.308512999999999, 1.4196250000000001], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.6729999999999999, 0.29800000000000004, 0.25], "xyz": [4.299123999999999, 1.110487, 1.4196250000000001], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {K. Schubert and U. R\\\"{o}sler},\n    title = \"  Die Kristallstruktur von PtSn$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"41\",\n    year = \"1950\",\n    page_first = \"298\",\n    page_last = \"300\",\n    pages = \"298--300\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.461486"}}}, "tags": {"pearson": "oC20", "aflow": "AB4_oC20_41_a_2b", "strukturbericht": "D1_c", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.911, 0.0, -3.0071202153063257e-16], [0.0, 0.0, -5.412], [7.631998852286305e-16, -12.464, -7.631998852286305e-16]], "a": 4.911, "b": 5.412, "c": 12.464, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 331.27233004799996}, "sites": [{"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.956, 0.821, 0.872], "xyz": [-4.694915999999998, -10.868608, -4.443252000000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.45599999999999985, 0.679, 0.128], "xyz": [-2.239415999999999, -1.5953920000000001, -3.674748], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.04400000000000015, 0.679, 0.3719999999999999], "xyz": [-0.21608400000000044, -4.636607999999999, -3.6747480000000006], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.544, 0.821, 0.628], "xyz": [-2.6715839999999997, -7.827392000000001, -4.443252000000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.04400000000000015, 0.17900000000000005, 0.128], "xyz": [-0.2160840000000006, -1.5953920000000001, -0.9687480000000004], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.544, 0.32099999999999995, 0.872], "xyz": [-2.6715839999999997, -10.868608, -1.7372520000000005], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.956, 0.32099999999999995, 0.628], "xyz": [-4.694915999999998, -7.827392000000001, -1.7372520000000005], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.45599999999999985, 0.17900000000000005, 0.3719999999999999], "xyz": [-2.2394159999999985, -4.636607999999999, -0.9687480000000007], "label": "Sb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.75, 0.971, 0.75], "xyz": [-3.6832499999999992, -9.348, -5.255052000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25, 0.529, 0.2499999999999999], "xyz": [-1.2277499999999997, -3.1159999999999988, -2.8629480000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25, 0.028999999999999915, 0.2499999999999999], "xyz": [-1.2277499999999997, -3.1159999999999988, -0.1569479999999998], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.75, 0.471, 0.75], "xyz": [-3.6832499999999992, -9.348, -2.5490520000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.853, 0.139, 0.942], "xyz": [-4.189082999999998, -11.741088, -0.7522680000000009], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3530000000000001, 0.361, 0.05800000000000005], "xyz": [-1.7335830000000003, -0.7229120000000007, -1.953732], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1469999999999999, 0.361, 0.44199999999999984], "xyz": [-0.7219169999999991, -5.509087999999998, -1.9537320000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.647, 0.139, 0.5579999999999999], "xyz": [-3.1774169999999993, -6.954911999999999, -0.7522680000000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.14700000000000013, 0.861, 0.05800000000000005], "xyz": [-0.7219170000000006, -0.7229120000000007, -4.659732], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.647, 0.639, 0.942], "xyz": [-3.177416999999999, -11.741088, -3.4582680000000012], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.853, 0.639, 0.5579999999999999], "xyz": [-4.189082999999999, -6.954911999999999, -3.458268000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.353, 0.861, 0.44199999999999984], "xyz": [-1.7335829999999992, -5.509087999999998, -4.659732], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. Svensson\",\n    title = \"  The crystal structure of orthorhombic antimony trioxide, Sb$_2$O$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"30\",\n    year = \"1974\",\n    page_first = \"458\",\n    page_last = \"461\",\n    pages = \"458--461\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.470970"}}}, "tags": {"pearson": "oP20", "aflow": "A3B2_oP20_56_ce_e", "strukturbericht": "D5_11", "mineral": "Antimony trioxide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.288864867606403e-16, -3.738, -2.288864867606403e-16], [-4.918, 0.0, -3.0114064791033416e-16], [0.0, 0.0, -7.109]], "a": 3.738, "b": 4.918, "c": 7.109, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 130.688187756}, "sites": [{"species": [{"element": "Co", "occu": 1.0}], "abc": [0.75, 0.962, 0.7180000000000001], "xyz": [-4.731116, -2.8035, -5.104262000000001], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.75, 0.46199999999999997, 0.782], "xyz": [-2.2721159999999996, -2.8035, -5.559238000000001], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.2499999999999999, 0.038000000000000034, 0.28200000000000003], "xyz": [-0.1868840000000001, -0.9344999999999996, -2.004738], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.2499999999999999, 0.538, 0.21799999999999997], "xyz": [-2.645884, -0.9344999999999996, -1.549762], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.75, 0.32599999999999996, 0.43799999999999994], "xyz": [-1.6032679999999997, -2.8035, -3.113742], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.75, 0.8260000000000001, 0.062000000000000166], "xyz": [-4.062268, -2.8035, -0.4407580000000016], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.2499999999999999, 0.674, 0.562], "xyz": [-3.3147320000000002, -0.9344999999999996, -3.9952580000000006], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.2499999999999999, 0.17400000000000015, 0.938], "xyz": [-0.8557320000000007, -0.9344999999999996, -6.668241999999999], "label": "Co"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.75, 0.798, 0.389], "xyz": [-3.924564, -2.8035, -2.7654010000000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.75, 0.29800000000000004, 0.11099999999999999], "xyz": [-1.465564, -2.8035, -0.7890990000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2499999999999999, 0.20200000000000007, 0.611], "xyz": [-0.9934360000000003, -0.9344999999999996, -4.343599], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2499999999999999, 0.702, 0.889], "xyz": [-3.4524359999999996, -0.9344999999999996, -6.319901000000001], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. Geller and V. M. Wolontis\",\n    title = \"  The Crystal Structure of Co$_2$Si\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"83\",\n    page_last = \"87\",\n    pages = \"83--87\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.481662"}}}, "tags": {"pearson": "oP12", "aflow": "A2B_oP12_62_2c_c", "strukturbericht": "C37", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.51889, 0.0, 3.379345486673168e-16], [-3.379345486673168e-16, 5.51889, 3.379345486673168e-16], [0.0, 0.0, 6.9538]], "a": 5.51889, "b": 5.51889, "c": 6.9538, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 211.79986144105698}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0849, 0.0849, 0.0], "xyz": [0.46855376099999996, 0.468553761, 5.738128636371039e-17], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5849, 0.4151, 0.25], "xyz": [3.227998761, 2.290891239, 1.7384500000000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4151, 0.5849, 0.75], "xyz": [2.290891239, 3.227998761, 5.215350000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9151, 0.9151, 0.5], "xyz": [5.050336239, 5.050336239, 3.4769000000000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1752, 0.3792, 0.2742], "xyz": [0.9669095279999999, 2.092763088, 1.9067319600000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6752, 0.12080000000000002, 0.9758], "xyz": [3.726354528, 0.666681912, 6.78551804], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3248, 0.8792, 0.4758], "xyz": [1.7925354719999995, 4.852208087999999, 3.3086180400000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8248, 0.6208, 0.7742], "xyz": [4.5519804719999994, 3.426126912, 5.383631960000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6208, 0.8248, 0.2258], "xyz": [3.4261269119999995, 4.5519804719999994, 1.5701680400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.12080000000000002, 0.6752, 0.0242], "xyz": [0.6666819119999998, 3.726354528, 0.16828196000000026], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8792, 0.3248, 0.5242], "xyz": [4.852208087999999, 1.7925354719999997, 3.6451819600000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3792, 0.1752, 0.7258], "xyz": [2.092763088, 0.966909528, 5.04706804], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. Crain and S. J. Clark and G. J. Ackland and M. C. Payne and V. Milman and P. D. Hatton and B. J. Reid\",\n    title = \"  Theoretical study of high-density phases of covalent semiconductors. I. {\\em Ab initio treatment}\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"5329\",\n    page_last = \"5340\",\n    pages = \"5329--5340\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.496268"}}}, "tags": {"pearson": "tP12", "aflow": "A_tP12_96_ab", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.213790000000001, -3.8343967572879056, -5.422221674968838e-16], [-2.213789999999999, 3.8343967572879056, 2.711110837484419e-16], [0.0, 0.0, -6.36805]], "a": 4.427580000000001, "b": 4.42758, "c": 6.36805, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 108.1110114319413}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.21379, 0.0, -3.184025], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 1.0, 0.16666666666666685], "xyz": [-3.320684999999999, 1.9171983786439528, -1.061341666666668], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [2.7693254218219873e-17, 0.5, 0.8333333333333335], "xyz": [-1.1068949999999995, 1.9171983786439528, -5.306708333333335], "label": "Cr"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.83441, 0.16559, 0.5], "xyz": [-2.2137900000000004, -2.5645212392092973, -3.1840250000000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.16559000000000001, 0.33118000000000003, 0.16666666666666685], "xyz": [-1.0997444583, 0.6349377590393043, -1.061341666666668], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33118000000000003, 0.1655900000000001, 0.8333333333333335], "xyz": [-1.0997444583000004, -0.634937759039304, -5.306708333333335], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.16559000000000001, 0.83441, 0.5], "xyz": [-2.2137899999999995, 2.564521239209297, -3.184025], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8344100000000001, 0.6688200000000001, 0.16666666666666685], "xyz": [-3.3278355417000003, -0.6349377590393046, -1.0613416666666682], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.66882, 0.83441, 0.8333333333333335], "xyz": [-3.3278355416999994, 0.6349377590393044, -5.306708333333335], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Dasgupta and J. Etourneau and B. Chevalier and S. F. Matar and A. M. Umarji\",\n    title = \"  Structural, thermal, and electrical properties of CrSi$_2$\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"103\",\n    year = \"2008\",\n    page_first = \"113516\",\n    page_last = \"113516\",\n    pages = \"113516--113516\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.506779"}}}, "tags": {"pearson": "hP9", "aflow": "AB2_hP9_180_d_j", "strukturbericht": "C40", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 2.793], [3.295159144724235, -0.0, 0.27959830282075565], [0.5474217186002578, 7.390756913070903, 0.12159652091809482]], "a": 2.793, "b": 3.307, "c": 7.411999999999999, "alpha": 85.69999999999999, "beta": 89.06, "gamma": 85.15000000000002, "volume": 68.01994059831068}, "sites": [{"species": [{"element": "Cf", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cf"}, {"species": [{"element": "Cf", "occu": 1.0}], "abc": [2.8158289196668283e-18, 7.225327688588089e-19, 0.49999999999999994], "xyz": [0.27371085930012884, 3.695378456535451, 0.06079826045904741], "label": "Cf"}, {"species": [{"element": "Cf", "occu": 1.0}], "abc": [0.433, 0.5720000000000001, 0.259], "xyz": [2.0266132558997296, 1.914206040485364, 1.400792728131259], "label": "Cf"}, {"species": [{"element": "Cf", "occu": 1.0}], "abc": [0.5669999999999998, 0.428, 0.741], "xyz": [1.8159676074247635, 5.476550872585539, 1.7934020956075913], "label": "Cf"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. B. Roof\",\n    title = \"  Concerning the Structure of a High Pressure Phase in Californium Metal\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"120\",\n    year = \"1986\",\n    page_first = \"345\",\n    page_last = \"349\",\n    pages = \"345--349\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.513884"}}}, "tags": {"pearson": "aP4", "aflow": "A_aP4_2_aci", "strukturbericht": "None", "mineral": "High Pressure Californium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.0416, -4.0416, 0.0], [-4.0416, 0.0, -4.0416], [0.0, -4.0416, -4.0416]], "a": 5.7156855336871, "b": 5.7156855336871, "c": 5.7156855336871, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 132.03527742259197}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.4999999999999998, 0.5, 0.5], "xyz": [-4.041599999999999, -4.041599999999999, -4.0416], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5, 0.5, 1.3339553795163635e-18], "xyz": [-4.0416, -2.0208, -2.0208], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5, 1.3339553795163635e-18, 0.5], "xyz": [-2.0208, -4.0416, -2.0208], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-2.0208, -2.0208, -4.0416], "label": "Al"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.875, 0.8749999999999999, 0.8750000000000002], "xyz": [-7.072799999999999, -7.072800000000001, -7.0728], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.12499999999999978, 0.12500000000000003, 0.12500000000000008], "xyz": [-1.0103999999999993, -1.0103999999999995, -1.0104000000000004], "label": "Mg"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2624000000000002, 0.26239999999999997, 0.26239999999999986], "xyz": [-2.1210316800000006, -2.12103168, -2.1210316799999993], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26239999999999974, 0.2623999999999999, 0.7128000000000001], "xyz": [-2.1210316799999984, -3.941368319999999, -3.94136832], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26239999999999997, 0.7128000000000001, 0.26239999999999997], "xyz": [-3.94136832, -2.1210316799999998, -3.94136832], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7128000000000001, 0.26239999999999997, 0.2624], "xyz": [-3.94136832, -3.94136832, -2.1210316799999998], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7376, 0.7376, 0.7376], "xyz": [-5.96216832, -5.96216832, -5.96216832], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7376, 0.7376000000000003, 0.2871999999999998], "xyz": [-5.962168320000001, -4.141831679999999, -4.14183168], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7376, 0.28719999999999984, 0.7376], "xyz": [-4.141831679999999, -5.96216832, -4.141831679999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2872000000000001, 0.7376, 0.7376], "xyz": [-4.14183168, -4.14183168, -5.96216832], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Roderick J. Hill and James R. Craig and G. V. Gibbs\",\n    title = \"  Systematics of the Spinel Structure Type\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"4\",\n    year = \"1979\",\n    page_first = \"317\",\n    page_last = \"339\",\n    pages = \"317--339\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.574650"}}}, "tags": {"pearson": "cF56", "aflow": "A2BC4_cF56_227_d_a_e", "strukturbericht": "H1_1", "mineral": "Spinel"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.28, -5.28, 0.0], [-5.28, 0.0, -5.28], [0.0, -5.28, -5.28]], "a": 7.467047609329942, "b": 7.467047609329942, "c": 7.467047609329942, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 294.39590400000003}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6749999999999998, 0.675, 0.325], "xyz": [-7.127999999999999, -5.279999999999999, -5.28], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.32499999999999996, 0.325, 0.675], "xyz": [-3.432, -5.28, -5.28], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.32499999999999973, 0.675, 0.6750000000000002], "xyz": [-5.279999999999999, -5.279999999999999, -7.128000000000002], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.675, 0.32499999999999996, 0.32499999999999996], "xyz": [-5.28, -5.28, -3.4319999999999995], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6749999999999998, 0.32499999999999984, 0.6750000000000002], "xyz": [-5.2799999999999985, -7.128, -5.28], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.32499999999999996, 0.6750000000000002, 0.3249999999999999], "xyz": [-5.280000000000001, -3.4319999999999995, -5.28], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 1.0, 0.6799999999999997], "xyz": [-5.28, -3.5903999999999985, -8.870399999999998], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.9999999999999998, 1.0, 0.32], "xyz": [-10.559999999999999, -6.9696, -6.969600000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6800000000000002, 0.3200000000000001, 1.9034470969100682e-16], "xyz": [-5.280000000000002, -3.590400000000002, -1.6896000000000018], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.31999999999999995, 0.68, 1.0], "xyz": [-5.28, -6.9696, -8.8704], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6799999999999997, 0.9999999999999999, 0.9999999999999999], "xyz": [-8.870399999999998, -8.870399999999998, -10.559999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.9999999999999998, 0.68, 0.3200000000000002], "xyz": [-8.8704, -6.969600000000001, -5.280000000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.9999999999999998, 0.3200000000000001, 0.68], "xyz": [-6.9696, -8.8704, -5.280000000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.32000000000000006, 1.999208879252282e-17, 1.0], "xyz": [-1.6896000000000004, -6.969600000000001, -5.28], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.6799999999999997, 1.0], "xyz": [-3.5903999999999985, -5.28, -8.870399999999998], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6800000000000002, 1.491318852920427e-16, 0.3200000000000003], "xyz": [-3.590400000000002, -5.280000000000003, -1.6896000000000024], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.32000000000000006, 3.6427426731610136e-17], "xyz": [-1.6896000000000015, -1.364732327147067e-15, -1.6896000000000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.32000000000000006, 1.0437442156354805e-17, 0.6799999999999999], "xyz": [-1.6896000000000004, -5.28, -3.5904], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.3416699999999999, 0.3416700000000002, 0.3416699999999999], "xyz": [-3.6080352000000007, -3.6080351999999993, -3.6080352000000007], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.34167000000000014, 0.34167000000000014, 0.9749899999999997], "xyz": [-3.6080352000000016, -6.951964799999999, -6.951964799999999], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.3416699999999999, 0.97499, 0.34167000000000025], "xyz": [-6.9519648, -3.608035200000001, -6.951964800000002], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.9749899999999996, 0.3416700000000002, 0.34167000000000025], "xyz": [-6.951964799999999, -6.9519648, -3.6080352000000024], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6583299999999996, 0.6583300000000001, 0.6583300000000002], "xyz": [-6.951964799999999, -6.951964799999999, -6.951964800000002], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6583299999999999, 0.6583300000000001, 0.0250100000000003], "xyz": [-6.9519648, -3.608035200000001, -3.6080352000000024], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6583300000000001, 0.025010000000000285, 0.6583299999999999], "xyz": [-3.6080352000000024, -6.9519648, -3.608035200000001], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0250100000000002, 0.6583299999999999, 0.6583299999999999], "xyz": [-3.6080352000000007, -3.6080352000000007, -6.951964799999999], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cF108 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.672927"}}}, "tags": {"pearson": "cF108", "aflow": "AB18C8_cF108_225_a_eh_f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.6405000000000007, -2.8414293498167438, -4.018066148002466e-16], [-1.6404999999999994, 2.8414293498167438, 2.009033074001233e-16], [0.0, 0.0, -21.58]], "a": 3.281000000000001, "b": 3.281, "c": 21.58, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 201.18450685583775}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.845], "xyz": [0.0, 0.0, -18.2351], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.345], "xyz": [0.0, 0.0, -7.445099999999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.655], "xyz": [0.0, 0.0, -14.1349], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.15499999999999992], "xyz": [0.0, 0.0, -3.3448999999999978], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666700000000001, 0.33334, 0.955], "xyz": [-1.6405164050000005, -0.9471336451744153, -20.6089], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.45499999999999996], "xyz": [-1.640516405, 0.9471336451744152, -9.818899999999998], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666700000000001, 0.33334, 0.739], "xyz": [-1.6405164050000005, -0.9471336451744153, -15.947619999999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.23899999999999988], "xyz": [-1.640516405, 0.9471336451744152, -5.157619999999997], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666700000000001, 0.33334, 0.5449999999999999], "xyz": [-1.6405164050000005, -0.9471336451744153, -11.761099999999997], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.04499999999999993], "xyz": [-1.640516405, 0.9471336451744152, -0.9710999999999984], "label": "Al"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -10.79], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.752], "xyz": [0.0, 0.0, -16.22816], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.252], "xyz": [0.0, 0.0, -5.43816], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.6666700000000001, 0.33334, 0.633], "xyz": [-1.6405164050000005, -0.9471336451744153, -13.660139999999998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.133], "xyz": [-1.640516405, 0.9471336451744152, -2.87014], "label": "C"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.6666700000000001, 0.33334, 0.863], "xyz": [-1.6405164050000005, -0.9471336451744153, -18.62354], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.363], "xyz": [-1.640516405, 0.9471336451744152, -7.833539999999999], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. A. Jeffrey and Victor Y. Wu\",\n    title = \"  The structure of the aluminum carbonitrides. II\",\n    journal = \" Acta Crystallographica\",\n    volume = \"20\",\n    year = \"1966\",\n    page_first = \"538\",\n    page_last = \"547\",\n    pages = \"538--547\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.699161"}}}, "tags": {"pearson": "hP18", "aflow": "A5B3C_hP18_186_2a3b_2ab_b", "strukturbericht": "E9_4", "mineral": "Aluminum carbonitride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.544200000000001, -4.4066836646167395, -0.0], [2.544199999999999, -4.406683664616739, -0.0], [-4.440892098500626e-16, -2.937789109744493, 4.695166666666667]], "a": 5.088400000000002, "b": 5.088400000000001, "c": 5.5385191956976305, "alpha": 62.653882081469504, "beta": 62.653882081469504, "gamma": 59.999999999999986, "volume": 105.27957736319968}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6446300000000003, 0.6446299999999998, 0.06610999999999989], "xyz": [-2.274809766333874e-15, -5.875578219488986, 0.31039746833333287], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.3553700000000002, 0.35536999999999996, 0.9338899999999999], "xyz": [-1.6207851913918602e-15, -5.875578219488986, 4.384769198333333], "label": "Fe"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.77826, 0.4375100000000005, 0.73518], "xyz": [-0.8669361500000001, -7.517317596633052, 3.45179263], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.04905000000000004, 0.77826, 0.7351799999999997], "xyz": [1.8552560819999988, -5.80549726027603, 3.451792629999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4375100000000003, 0.04905000000000026, 0.73518], "xyz": [-0.9883199320000009, -4.303919801557879, 3.45179263], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.22174000000000027, 0.5624899999999999, 0.2648199999999997], "xyz": [0.8669361499999984, -4.233838842344921, 1.2433740366666655], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9509500000000004, 0.22174000000000016, 0.2648199999999997], "xyz": [-1.855256082000002, -5.945659178701942, 1.2433740366666655], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5624899999999999, 0.9509499999999999, 0.26482000000000006], "xyz": [0.9883199319999983, -7.447236637420093, 1.243374036666667], "label": "O"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.8536000000000004, 0.8536, 0.4391999999999995], "xyz": [-2.385679103156235e-15, -8.813367329233479, 2.0621171999999977], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.14640000000000075, 0.14639999999999997, 0.5607999999999995], "xyz": [-2.4993022051944532e-15, -2.937789109744495, 2.6330494666666646], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Barry A. Wechsler and Charles T. Prewitt\",\n    title = \"  Crystal Structure of Ilmenite (FeTiO$_3$) at high temperature and high pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"69\",\n    year = \"1984\",\n    page_first = \"176\",\n    page_last = \"185\",\n    pages = \"176--185\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.720738"}}}, "tags": {"pearson": "hR10", "aflow": "AB3C_hR10_148_c_f_c", "strukturbericht": "None", "mineral": "Ilmenite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.8920034161864745e-16, 4.723, 2.8920034161864745e-16], [-0.0, -0.0, 4.887], [6.663, -0.0, 4.079910811359407e-16]], "a": 4.723, "b": 4.887, "c": 6.663, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 153.79070856299998}, "sites": [{"species": [{"element": "Np", "occu": 1.0}], "abc": [0.25, 0.292, 0.464], "xyz": [3.091632, 1.18075, 1.4270040000000002], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.25, 0.20800000000000002, 0.964], "xyz": [6.423132, 1.18075, 1.0164960000000005], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.7500000000000001, 0.708, 0.5360000000000001], "xyz": [3.571368000000001, 3.5422500000000006, 3.459996], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.7500000000000001, 0.792, 0.03599999999999998], "xyz": [0.2398679999999997, 3.5422500000000006, 3.870504], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.25, 0.658, 0.181], "xyz": [1.206003, 1.18075, 3.215646], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.25, 0.8420000000000001, 0.681], "xyz": [4.537503, 1.18075, 4.114854], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.7500000000000001, 0.34199999999999997, 0.8190000000000001], "xyz": [5.456997, 3.5422500000000006, 1.6713540000000005], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.7500000000000001, 0.15799999999999992, 0.31900000000000006], "xyz": [2.125497, 3.5422500000000006, 0.7721459999999999], "label": "Np"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XVII. The crystal structure of neptunium metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"660\",\n    page_last = \"664\",\n    pages = \"660--664\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.731445"}}}, "tags": {"pearson": "oP8", "aflow": "A_oP8_62_2c", "strukturbericht": "A_c", "mineral": "alpha Np"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.642500000000001, -4.57694425900076, -1.7763568394002505e-15], [2.642499999999999, -4.57694425900076, -0.0], [-4.440892098500626e-16, -3.051296172667173, 4.616266666666666]], "a": 5.285000000000002, "b": 5.285000000000001, "c": 5.533563614083705, "alpha": 61.47511763990224, "beta": 61.47511763990226, "gamma": 59.999999999999986, "volume": 111.66356872721761}, "sites": [{"species": [{"element": "Li", "occu": 1.0}], "abc": [0.75, 0.7500000000000001, 0.75], "xyz": [-1.3719581026805374e-15, -9.15388851800152, 3.4621999999999984], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.25, 0.25, 0.2500000000000001], "xyz": [-5.551115123125783e-16, -3.0512961726671732, 1.1540666666666666], "label": "Li"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.5, 0.5000000000000002, 0.4999999999999999], "xyz": [-5.234701561107615e-16, -6.1025923453343465, 2.308133333333332], "label": "Nb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.35756999999999994, 0.14242999999999983, 0.75], "xyz": [-0.568507450000001, -4.576944259000759, 3.4621999999999993], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7499999999999998, 0.35756999999999994, 0.75], "xyz": [-1.0369962750000008, -7.35775828244185, 3.4621999999999984], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.14243000000000028, 0.7499999999999999, 0.7499999999999998], "xyz": [1.605503724999998, -6.373074494560427, 3.4621999999999984], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6424300000000001, 0.8575699999999999, 0.25], "xyz": [0.5685074499999982, -7.628240431667932, 1.1540666666666655], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2500000000000002, 0.64243, 0.2500000000000001], "xyz": [1.0369962749999984, -4.847426408226843, 1.1540666666666666], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8575699999999999, 0.2500000000000002, 0.2500000000000001], "xyz": [-1.6055037250000004, -5.832110196108266, 1.1540666666666655], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Boysen and F. Altorfer\",\n    title = \"  A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"405\",\n    page_last = \"414\",\n    pages = \"405--414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.755328"}}}, "tags": {"pearson": "hR10", "aflow": "ABC3_hR10_167_a_b_e", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 2.9346], [2.9782, -0.0, 1.8236215486103237e-16], [-1.4891000000000003, 3.935, 1.497681803017256e-16]], "a": 2.9346, "b": 2.9782, "c": 4.207332148761255, "alpha": 110.72786525937926, "beta": 90.0, "gamma": 90.0, "volume": 34.391214208200005}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.436, 0.8719999999999999], "xyz": [-3.143725280096984e-17, 3.4313199999999995, 0.7336500000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.5640000000000002, 0.1280000000000001], "xyz": [1.4891000000000003, 0.5036800000000005, 2.20095], "label": "B"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.25, 0.14524999999999996, 0.2904999999999999], "xyz": [-5.111115974898437e-17, 1.1431174999999998, 0.73365], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.75, 0.8547500000000001, 0.7095000000000002], "xyz": [1.4891, 2.791882500000001, 2.20095], "label": "Cr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Shigeru Okada and Tetsuzo Atoda and Iwami Higashi\",\n    title = \"  Structural investigation of Cr$_2$B$_3$, Cr$_3$B$_4$, and CrB by single-crystal diffractometry\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"68\",\n    year = \"1987\",\n    page_first = \"61\",\n    page_last = \"67\",\n    pages = \"61--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.768347"}}}, "tags": {"pearson": "oC8", "aflow": "AB_oC8_63_c_c", "strukturbericht": "B33", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 4.82], [8.32, -0.0, 5.09453068445299e-16], [-5.902797571890243e-16, 9.64, 5.902797571890243e-16]], "a": 4.82, "b": 8.32, "c": 9.64, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 386.58713600000004}, "sites": [{"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [1.0, 0.5, 0.5], "xyz": [4.16, 4.82, 4.82], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [1.0, 1.0, 0.5], "xyz": [8.32, 4.82, 4.820000000000001], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [4.507846843548246e-33, 0.5, 0.0], "xyz": [4.16, 0.0, 2.547265342226495e-16], "label": "Ba"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [1.0, 0.25, 0.25], "xyz": [2.08, 2.41, 4.82], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [6.229386358552069e-34, 0.75, 0.25], "xyz": [6.24, 2.41, 5.296597406312303e-16], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [4.295439560888502e-33, 0.25, 0.75], "xyz": [2.0799999999999996, 7.23, 5.70073085003093e-16], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [1.0, 0.75, 0.75], "xyz": [6.24, 7.23, 4.82], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5, 0.24999999999999997, 0.5], "xyz": [2.079999999999999, 4.82, 2.4100000000000006], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5, 0.75, 0.0], "xyz": [6.24, 0.0, 2.4100000000000006], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.49999999999999994, 0.25, 0.0], "xyz": [2.08, 0.0, 2.4099999999999997], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5, 0.75, 0.5], "xyz": [6.24, 4.82, 2.410000000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.382, 0.12399999999999999, 0.309], "xyz": [1.0316799999999997, 2.9787600000000003, 1.8412400000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.618, 0.6239999999999999, 0.191], "xyz": [5.191679999999999, 1.8412400000000002, 2.9787600000000007], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.618, 0.37599999999999995, 0.8089999999999999], "xyz": [3.128319999999999, 7.79876, 2.9787600000000007], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.382, 0.876, 0.6910000000000001], "xyz": [7.288320000000001, 6.661240000000001, 1.841240000000001], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. S. Miller and A. J. King\",\n    title = \"  The Structure of Polysuflides: 1 Barium Trisulfide\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"94\",\n    year = \"1936\",\n    page_first = \"439\",\n    page_last = \"446\",\n    pages = \"439--446\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.778345"}}}, "tags": {"pearson": "oP16", "aflow": "AB3_oP16_18_ab_3c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -8.789], [9.009114177927502e-16, -14.713, -9.009114177927502e-16], [-14.988200596792801, 0.0, 0.9456039711739538]], "a": 8.789, "b": 14.713, "c": 15.018, "alpha": 90.0, "beta": 93.61, "gamma": 90.0, "volume": 1938.162544000203}, "sites": [{"species": [{"element": "Se", "occu": 1.0}], "abc": [0.96549, 0.85937, 0.81687], "xyz": [-12.243411421502135, -12.64391081, -7.713256094067132], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.53451, 0.35936999999999997, 0.18313000000000001], "xyz": [-2.7447891752906655, -5.287410809999999, -4.524639934758914], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.03451000000000004, 0.14063000000000003, 0.18313000000000001], "xyz": [-2.744789175290666, -2.0690891900000006, -0.1301399347589143], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.46548999999999996, 0.64063, 0.81687], "xyz": [-12.243411421502135, -9.42558919, -3.3187560940671323], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.87738, 0.7159200000000001, 0.77144], "xyz": [-11.562497468389838, -10.53333096, -6.981816092477566], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.62262, 0.2159200000000001, 0.22855999999999987], "xyz": [-3.4257031284029607, -3.1768309600000015, -5.25607993634848], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.12261999999999984, 0.2840800000000001, 0.22855999999999987], "xyz": [-3.4257031284029607, -4.179669040000001, -0.8615799363484801], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.37738000000000005, 0.78408, 0.77144], "xyz": [-11.562497468389838, -11.536169039999999, -2.5873160924775664], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.00548000000000004, 0.68093, 0.64452], "xyz": [-9.660195048644896, -10.01852309, 0.5612969515010358], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.49451999999999996, 0.18093000000000004, 0.35548], "xyz": [-5.328005548147905, -2.6620230900000004, -4.010192980327082], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.99452, 0.31906999999999996, 0.35548], "xyz": [-5.328005548147905, -4.694476909999999, -8.404692980327082], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.50548, 0.8190700000000001, 0.64452], "xyz": [-9.660195048644894, -12.050976910000001, -3.8332030484989645], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.8386899999999999, 0.71224, 0.52174], "xyz": [-7.819943779370675, -10.479187119999999, -6.877886994079701], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.6613100000000001, 0.2122400000000001, 0.47826], "xyz": [-7.168256817422125, -3.122687120000001, -5.360009034746345], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.16131000000000006, 0.2877600000000001, 0.47826], "xyz": [-7.168256817422125, -4.233812880000001, -0.9655090347463455], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.33868999999999994, 0.78776, 0.52174], "xyz": [-7.819943779370675, -11.590312879999999, -2.4833869940797015], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.90655, 0.85562, 0.47146999999999994], "xyz": [-7.0664869353699, -12.58873706, -7.521844045710616], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.59345, 0.35562000000000016, 0.52853], "xyz": [-7.9217136614229, -5.232237060000002, -4.71605198311543], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.09345000000000003, 0.14438000000000006, 0.52853], "xyz": [-7.9217136614229, -2.124262940000001, -0.3215519831154306], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.40654999999999986, 0.6443800000000001, 0.47146999999999994], "xyz": [-7.0664869353699, -9.48076294, -3.1273440457106148], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.72898, 0.95967, 0.52034], "xyz": [-7.798960298535166, -14.11962471, -5.914969649639345], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.7710199999999999, 0.45967, 0.47966], "xyz": [-7.189240298257634, -6.76312471, -6.3229263791867005], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.27102000000000004, 0.04032999999999998, 0.47965999999999986], "xyz": [-7.189240298257633, -0.5933752899999997, -1.9284263791867018], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.22897999999999985, 0.54033, 0.52034], "xyz": [-7.798960298535166, -7.94987529, -1.520469649639344], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.84877, 0.028179999999999983, 0.63704], "xyz": [-9.548083308180887, -0.41461233999999975, -6.857451976203344], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.65123, 0.52818, 0.36295999999999995], "xyz": [-5.440117288611914, -7.771112339999999, -5.380444052622702], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.15122999999999998, 0.97182, 0.36295999999999995], "xyz": [-5.440117288611914, -14.29838766, -0.9859440526227023], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.34877, 0.47182, 0.63704], "xyz": [-9.548083308180885, -6.94188766, -2.462951976203345], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.7656999999999999, 0.95739, 0.77479], "xyz": [-11.612707940389093, -14.086079069999998, -5.9970927991741325], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.7343, 0.45738999999999996, 0.22521000000000002], "xyz": [-3.3754926564037064, -6.729579069999999, -6.240803229651913], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.23429999999999995, 0.04261000000000015, 0.2252099999999999], "xyz": [-3.375492656403705, -0.6269209300000022, -1.8463032296519135], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.26569999999999994, 0.54261, 0.77479], "xyz": [-11.612707940389093, -7.98342093, -1.602592799174132], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.85787, 0.5139900000000001, 0.90448], "xyz": [-13.556527675787152, -7.562334870000001, -6.684539550152583], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.64213, 0.013989999999999947, 0.09552000000000005], "xyz": [-1.4316729210056491, -0.2058348699999992, -5.5533564786734635], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.14212999999999987, 0.48601000000000005, 0.09552000000000005], "xyz": [-1.4316729210056487, -7.15066513, -1.158856478673463], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.35787, 0.98601, 0.90448], "xyz": [-13.556527675787152, -14.50716513, -2.2900395501525836], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.7218499999999999, 0.41117000000000015, 0.98702], "xyz": [-14.79365375304643, -6.049544210000001, -5.4110096183718825], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.77815, 0.91117, 0.01297999999999988], "xyz": [-0.19454684374636794, -13.40604421, -6.826886410454163], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.27815, 0.58883, 0.01297999999999988], "xyz": [-0.19454684374636824, -8.663455789999999, -2.4323864104541624], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.22184999999999988, 0.08883000000000008, 0.98702], "xyz": [-14.79365375304643, -1.306955790000001, -1.016509618371883], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.8786499999999999, 0.28524000000000005, 0.01931000000000005], "xyz": [-0.28942215352406947, -4.196736120000001, -7.70419523731663], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.6213500000000001, 0.7852399999999999, 0.98069], "xyz": [-14.698778443268731, -11.55323612, -4.533700791509417], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.12134999999999985, 0.71476, 0.98069], "xyz": [-14.698778443268731, -10.516263879999999, -0.1392007915094147], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.37865000000000004, 0.21476000000000006, 0.01931000000000005], "xyz": [-0.2894221535240695, -3.1597638800000007, -3.3096952373166313], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.81447, 0.1705500000000001, 0.91653], "xyz": [-13.737135492978505, -2.5093021500000012, -6.291702422299936], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.68553, 0.67055, 0.08347000000000004], "xyz": [-1.2510651038142953, -9.865802149999999, -5.94619360652611], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.18552999999999997, 0.82945, 0.08347000000000004], "xyz": [-1.251065103814295, -12.20369785, -1.5516936065261104], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.31447, 0.32945000000000013, 0.9165300000000001], "xyz": [-13.737135492978506, -4.8471978500000015, -1.8972024222999366], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.99037, 0.18662, 0.80823], "xyz": [-12.113913368345845, -2.74574006, -7.940096432378074], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.50963, 0.68662, 0.19176999999999988], "xyz": [-2.874287228446953, -10.10224006, -4.297799596447972], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.009629999999999916, 0.81338, 0.19176999999999988], "xyz": [-2.874287228446953, -11.96725994, 0.09670040355202901], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.49037, 0.31338, 0.80823], "xyz": [-12.113913368345845, -4.6107599399999994, -3.545596432378075], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.85598, 0.2603900000000001, 0.6898], "xyz": [-10.338860771667674, -3.8311180700000014, -6.870930600684206], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.64402, 0.7603900000000001, 0.31020000000000003], "xyz": [-4.649339825125127, -11.187618070000001, -5.366965428141841], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.14402000000000004, 0.73961, 0.31020000000000003], "xyz": [-4.649339825125127, -10.881881929999999, -0.9724654281418404], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.35597999999999985, 0.2396100000000001, 0.6898], "xyz": [-10.338860771667674, -3.5253819300000013, -2.4764306006842056], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.95222, 0.40863000000000005, 0.6916599999999999], "xyz": [-10.366738824777707, -6.01217319, -7.715025137297822], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.5477799999999999, 0.90863, 0.30834000000000006], "xyz": [-4.621461772015092, -13.368673189999999, -4.522870891528223], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.047780000000000045, 0.59137, 0.30834000000000006], "xyz": [-4.621461772015093, -8.700826809999999, -0.12837089152822395], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.45221999999999996, 0.09137000000000006, 0.6916599999999999], "xyz": [-10.366738824777707, -1.3443268100000008, -3.320525137297823], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.76647, 0.49446999999999997, 0.75647], "xyz": [-11.338124105455849, -7.275137109999999, -6.021183793926039], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.73353, 0.99447, 0.24353000000000002], "xyz": [-3.65007649133695, -14.631637109999998, -6.216712234900008], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.23353000000000002, 0.50553, 0.24353000000000002], "xyz": [-3.6500764913369506, -7.43786289, -1.8222122349000076], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.2664699999999999, 0.005530000000000146, 0.75647], "xyz": [-11.338124105455849, -0.08136289000000214, -1.626683793926038], "label": "Se"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Olav Foss and Vitalijus Janickis\",\n    title = \"  X-Ray crystal structure of a new red, monoclinic form of cyclo-octaselenium, Se$_{8}$\",\n    journal = \" Journal of the Chemical Society, Chemical Communications\",\n    volume = \"_journal_year\",\n    page_first = \"834\",\n    page_last = \"835\",\n    pages = \"834--835\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.854875"}}}, "tags": {"pearson": "mP64", "aflow": "A_mP64_14_16e", "strukturbericht": "A_k", "mineral": "red selenium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.9660000000000002, 1.966, -1.619], [1.9660000000000002, -1.966, -1.619], [-1.966, -1.966, 1.6189999999999998]], "a": 3.2173705102148245, "b": 3.2173705102148245, "c": 3.2173705102148245, "alpha": 104.66791425736187, "beta": 104.66791425736186, "gamma": 119.57533618026953, "volume": 25.030750256000005}, "sites": [{"species": [{"element": "Pa", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pa"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  On the crystal structure of protactinium metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"698\",\n    page_last = \"700\",\n    pages = \"698--700\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.871890"}}}, "tags": {"pearson": "tI2", "aflow": "A_tI2_139_a", "strukturbericht": "A_a", "mineral": "Protactinium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.975, -2.975, 0.0], [-2.975, 0.0, -2.975], [0.0, -2.975, -2.975]], "a": 4.207285348059958, "b": 4.207285348059958, "c": 4.207285348059958, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 52.66121875}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.75, 0.75], "xyz": [-4.4625, -4.4625, -4.4625], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.2500000000000001, 0.25, 0.24999999999999992], "xyz": [-1.4875000000000003, -1.4875, -1.4874999999999998], "label": "Cu"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5, 0.5, 0.49999999999999994], "xyz": [-2.975, -2.975, -2.975], "label": "Mn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. J. Bradley and J. W. Rodgers\",\n    title = \"  The Crystal Structure of Heusler Alloys\",\n    journal = \" Proceedings of the Royal Society of London, Series A\",\n    volume = \"144\",\n    year = \"1934\",\n    page_first = \"340\",\n    page_last = \"359\",\n    pages = \"340--359\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.927768"}}}, "tags": {"pearson": "cF16", "aflow": "AB2C_cF16_225_a_c_b", "strukturbericht": "L2_1", "mineral": "Heusler"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5089550000000003, -2.613586726335096, -0.0], [1.5089549999999994, -2.613586726335096, -0.0], [-0.0, -1.7423911508900638, 7.392343333333333]], "a": 3.0179100000000005, "b": 3.01791, "c": 7.594910590690174, "alpha": 78.54023449682396, "beta": 78.54023449682396, "gamma": 59.999999999999986, "volume": 58.30762193722329}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7777800000000002, 0.77778, 0.6666599999999998], "xyz": [-9.616563923842135e-16, -5.2271734526701925, 4.928179606599998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.22222000000000053, 0.22222000000000008, 0.33333999999999975], "xyz": [-8.692173935287429e-16, -1.7423911508900651, 2.4641637267333314], "label": "C"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9166700000000001, 0.9166700000000001, 0.24998999999999982], "xyz": [-8.036092470575796e-16, -5.227173452670192, 1.8480119098999985], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6944400000000002, 0.6944400000000002, 0.9166799999999996], "xyz": [-6.282117624323292e-16, -5.227173452670192, 6.776413286799997], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1388900000000004, 0.13889000000000018, 0.5833299999999997], "xyz": [-4.515813134986503e-16, -1.742391150890065, 4.312175636633331], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical SiO2 Structure with 9R stacking\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2001\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.945763"}}}, "tags": {"pearson": "hR6", "aflow": "AB_hR6_160_3a_3a", "strukturbericht": "None", "mineral": "Moissanite 9R"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 4.95], [-4.235, 4.235, 2.475], [-4.234999999999999, -4.235, 2.4749999999999996]], "a": 4.95, "b": 6.48043787100841, "c": 6.480437871008409, "alpha": 81.61281007353335, "beta": 67.54742180113966, "gamma": 67.54742180113966, "volume": 177.55872750000003}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5, 4.872471637758874e-17, 0.49999999999999994], "xyz": [-2.1174999999999997, -2.1174999999999997, 3.7125], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.5, 1.0], "xyz": [-6.352499999999999, -2.1175, 3.7124999999999995], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5, 0.5, 1.0], "xyz": [-6.352499999999999, -2.1175, 6.1875], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [1.1102230246251565e-16, 4.872471637758874e-17, 0.49999999999999994], "xyz": [-2.1174999999999997, -2.1174999999999997, 1.2375000000000003], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.361, 0.6389999999999998, 0.639], "xyz": [-5.412329999999999, -7.694200832020215e-16, 4.949999999999999], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.639, 0.36100000000000004, 0.3609999999999999], "xyz": [-3.0576699999999994, 7.955103242807127e-16, 4.95], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.6390000000000001, 0.36099999999999993], "xyz": [-4.235, 1.177330000000001, 2.475], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.36099999999999993, 0.639], "xyz": [-4.234999999999999, -1.1773300000000004, 2.475], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.278, 0.222, 0.2219999999999999], "xyz": [-1.8803399999999995, 4.481848225879049e-16, 2.4749999999999996], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.722, 0.778, 0.7780000000000001], "xyz": [-6.58966, -6.76751987782609e-16, 7.425000000000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5, 0.22199999999999992, 0.778], "xyz": [-4.234999999999999, -2.3546600000000004, 4.949999999999999], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5, 0.778, 0.22199999999999986], "xyz": [-4.234999999999999, 2.354660000000001, 4.949999999999999], "label": "Mn"}, {"species": [{"element": "Th", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Th"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"John V. Florio and R. E. Rundle and A. I. Snow\",\n    title = \"  Compounds of thorium with transition metals. I. The thorium-manganese system\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"449\",\n    page_last = \"457\",\n    pages = \"449--457\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.964355"}}}, "tags": {"pearson": "tI26", "aflow": "A12B_tI26_139_fij_a", "strukturbericht": "D2_b", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.43827177710238e-16, 3.982, 2.43827177710238e-16], [-0.0, -0.0, 4.329], [11.18, -0.0, 6.845775607233704e-16]], "a": 3.982, "b": 4.329, "c": 11.18, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 192.72171204}, "sites": [{"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.25, 0.3806, 0.61937], "xyz": [6.9245566, 0.9955, 1.6476174000000003], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.25, 0.11940000000000002, 0.11936999999999998], "xyz": [1.3345565999999995, 0.9955, 0.5168826000000002], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.7500000000000001, 0.6194, 0.38063], "xyz": [4.2554434, 2.9865000000000004, 2.6813826], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.7500000000000001, 0.8806, 0.8806300000000001], "xyz": [9.8454434, 2.9865000000000004, 3.8121174000000004], "label": "Sn"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.0201, 0.3507], "xyz": [3.920826, 0.9955, 0.0870129000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.47989999999999994, 0.8507], "xyz": [9.510826, 0.9955, 2.0774871], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7500000000000001, 0.9799, 0.6493], "xyz": [7.259174, 2.9865000000000004, 4.241987100000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7500000000000001, 0.5201, 0.14930000000000002], "xyz": [1.669174, 2.9865000000000004, 2.2515129000000003], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Sylvie Del Bucchia and Jean-Claude Jumas and Maurice Maurin\",\n    title = \"  Contribution \\`{a} l'\\'{e}tude de compos\\'{e}s sulfur\\'{e}s d'\\'{e}tain(II): affinement de la structure de SnS\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"37\",\n    year = \"1981\",\n    page_first = \"1903\",\n    page_last = \"1905\",\n    pages = \"1903--1905\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:09.974086"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_62_c_c", "strukturbericht": "B29", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[7.5937, -0.0, -0.0], [-4.649800199342629e-16, 7.5937, 4.649800199342629e-16], [-3.79685, -3.79685, 16.176]], "a": 7.5937, "b": 7.5937, "c": 17.04391726819278, "alpha": 102.8716998457375, "beta": 102.8716998457375, "gamma": 90.0, "volume": 932.7773882654399}, "sites": [{"species": [{"element": "In", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [1.0, 0.49999999999999994, 1.0], "xyz": [3.79685, -4.440892098500626e-16, 16.176], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [1.0, 1.0, 0.5], "xyz": [5.695274999999999, 5.6952750000000005, 8.088], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.5, 1.0655999656680415e-17, 0.5], "xyz": [1.898425, -1.898425, 8.088], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.20440000000000008, 0.4544, 0.40880000000000016], "xyz": [-1.4873527298675527e-16, 1.8984249999999994, 6.612748800000002], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.7956000000000001, 0.5455999999999999, 0.5912000000000002], "xyz": [3.7968499999999996, 1.8984249999999985, 9.563251200000002], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.5456, 0.7955999999999999, 0.09119999999999995], "xyz": [3.79685, 5.695274999999999, 1.4752511999999993], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.4544000000000001, 0.20440000000000014, 0.9088000000000002], "xyz": [-1.4873527298675527e-16, -1.8984249999999996, 14.700748800000001], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.33240000000000003, 0.8525, 0.6648000000000001], "xyz": [-4.153440968934774e-16, 3.94948337, 10.753804800000001], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.6676, 0.14749999999999974, 0.33519999999999994], "xyz": [3.7968500000000005, -0.1526333700000018, 5.422195199999998], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.6676, 0.6876999999999999, 0.33519999999999994], "xyz": [3.7968500000000005, 3.949483369999999, 5.422195199999999], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.3324000000000001, 0.3123, 0.6648000000000002], "xyz": [5.129929370184526e-17, -0.1526333700000006, 10.753804800000001], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.1475, 0.6675999999999999, 0.8351999999999999], "xyz": [-2.0510583700000002, 1.8984249999999996, 13.510195199999998], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.3123, 0.33240000000000003, 0.16480000000000009], "xyz": [1.7457916299999998, 1.898425, 2.6658048000000014], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.8525, 0.3324, 0.16480000000000006], "xyz": [5.84790837, 1.8984249999999996, 2.665804800000001], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.6877, 0.6675999999999999, 0.8352], "xyz": [2.0510583699999994, 1.8984249999999991, 13.5101952], "label": "In"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2546999999999999, 0.7706999999999999, 0.5093999999999999], "xyz": [-4.805415088071641e-16, 3.9183491999999998, 8.240054399999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7453000000000001, 0.22929999999999984, 0.49060000000000015], "xyz": [3.79685, -0.12149920000000188, 7.935945600000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7453000000000001, 0.7613, 0.49060000000000015], "xyz": [3.79685, 3.9183491999999998, 7.935945600000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2546999999999999, 0.2386999999999999, 0.5093999999999999], "xyz": [-3.645229895710144e-17, -0.12149920000000018, 8.240054399999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.22930000000000006, 0.7453000000000001, 0.9906000000000001], "xyz": [-2.0199242000000006, 1.8984249999999998, 16.0239456], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.23869999999999988, 0.2546999999999999, 0.009399999999999867], "xyz": [1.7769257999999994, 1.898425, 0.15205439999999795], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7706999999999999, 0.2546999999999999, 0.009399999999999853], "xyz": [5.8167742, 1.898425, 0.15205439999999773], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7613000000000001, 0.7453000000000001, 0.9906000000000003], "xyz": [2.0199242, 1.8984249999999994, 16.023945600000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.08590000000000005, 0.5799000000000001, 0.1718000000000001], "xyz": [-2.503467588788055e-16, 3.7512878, 2.7790368000000014], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9141, 0.4200999999999999, 0.8282], "xyz": [3.7968500000000005, 0.04556219999999905, 13.3969632], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9141, 0.9080999999999999, 0.8282], "xyz": [3.7968500000000005, 3.7512877999999996, 13.3969632], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.08590000000000006, 0.09190000000000005, 0.17180000000000012], "xyz": [-2.2663608767459216e-17, 0.045562199999999976, 2.779036800000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4201000000000001, 0.9141000000000001, 0.32820000000000016], "xyz": [1.9439871999999996, 5.6952750000000005, 5.308963200000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.09189999999999984, 0.08589999999999982, 0.6717999999999997], "xyz": [-1.8528628000000003, -1.8984250000000003, 10.867036799999994], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5798999999999999, 0.08589999999999987, 0.6717999999999998], "xyz": [1.8528627999999991, -1.8984250000000005, 10.867036799999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9081, 0.9141, 0.32820000000000005], "xyz": [5.6497128000000005, 5.6952750000000005, 5.308963200000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4164, 0.8830999999999999, 0.8328], "xyz": [-6.326443191539965e-16, 3.54397979, 13.4713728], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5836, 0.1169, 0.16720000000000002], "xyz": [3.79685, 0.25287020999999993, 2.7046272], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5836, 0.5502999999999998, 0.16720000000000002], "xyz": [3.79685, 3.543979789999998, 2.7046272000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4164, 0.4497, 0.8328], "xyz": [-1.8855510930393393e-16, 0.25287021000000004, 13.4713728], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1169, 0.5836000000000001, 0.6672], "xyz": [-1.6455547900000003, 1.8984250000000011, 10.7926272], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4496999999999999, 0.41640000000000005, 0.3327999999999999], "xyz": [2.15129521, 1.8984250000000007, 5.383372799999997], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8830999999999999, 0.41639999999999966, 0.33279999999999976], "xyz": [5.44240479, 1.8984249999999985, 5.383372799999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5503, 0.5835999999999999, 0.6672000000000001], "xyz": [1.6455547899999996, 1.898424999999999, 10.792627200000002], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Niyum S Rampersadh and Andrew M Venter and David G Billing\",\n    title = \"  Rietveld refinement of In$_2$S$_3$ using neutron and X-ray powder diffraction data\",\n    journal = \" Physica B\",\n    volume = \"350\",\n    year = \"2004\",\n    page_first = \"e383\",\n    page_last = \"e385\",\n    pages = \"e383--e385\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.007349"}}}, "tags": {"pearson": "tI80", "aflow": "A2B3_tI80_141_ceh_3h", "strukturbericht": "None", "mineral": "beta indium sulfide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.325], [3.651284431657834e-16, -5.963, -3.651284431657834e-16], [-12.735, 0.0, -7.797938493570771e-16]], "a": 4.325, "b": 5.963, "c": 12.735, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 328.435331625}, "sites": [{"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.5529999999999999, 0.75, 0.1259999999999999], "xyz": [-1.6046099999999983, -4.47225, -2.391725], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.9470000000000001, 0.75, 0.6259999999999999], "xyz": [-7.972109999999998, -4.47225, -4.0957750000000015], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.44700000000000006, 0.25, 0.874], "xyz": [-11.13039, -1.49075, -1.933275000000001], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.052999999999999825, 0.25, 0.374], "xyz": [-4.76289, -1.49075, -0.22922499999999965], "label": "Hg"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.875, 0.75, 0.267], "xyz": [-3.400245, -4.47225, -3.7843750000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.625, 0.75, 0.7669999999999999], "xyz": [-9.767744999999998, -4.47225, -2.703125000000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.125, 0.25, 0.733], "xyz": [-9.334755, -1.49075, -0.5406250000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.375, 0.25, 0.23299999999999998], "xyz": [-2.9672549999999998, -1.49075, -1.6218750000000004], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.278, 0.75, 0.492], "xyz": [-6.265619999999999, -4.47225, -1.202350000000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.22199999999999986, 0.75, 0.992], "xyz": [-12.63312, -4.47225, -0.9601500000000005], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.722, 0.25, 0.508], "xyz": [-6.46938, -1.49075, -3.1226500000000006], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.778, 0.25, 0.007999999999999896], "xyz": [-0.10187999999999858, -1.49075, -3.36485], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Braekken and W. Scholten\",\n    title = \"  Die Kristallstruktur des Quecksilberchloride HgCl$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"89\",\n    year = \"1934\",\n    page_first = \"448\",\n    page_last = \"455\",\n    pages = \"448--455\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.018457"}}}, "tags": {"pearson": "oP12", "aflow": "A2B_oP12_62_2c_c", "strukturbericht": "C25", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2320000000000004, -2.1338865949248573, -3.017529713099078e-16], [-1.2319999999999995, 2.1338865949248573, 1.508764856549539e-16], [0.0, 0.0, -6.711]], "a": 2.4640000000000004, "b": 2.4640000000000004, "c": 6.711, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 35.285743880564326}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -5.033250000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.2499999999999999], "xyz": [0.0, 0.0, -1.6777499999999994], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-1.2320123200000002, -0.7112884186863028, -5.033250000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.2499999999999999], "xyz": [-1.2320123199999995, 0.7112884186863027, -1.6777499999999994], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter Trucano and Ruey Chen\",\n    title = \"  Structure of graphite by neutron diffraction\",\n    journal = \" Nature\",\n    volume = \"258\",\n    year = \"1975\",\n    page_first = \"136\",\n    page_last = \"137\",\n    pages = \"136--137\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.029723"}}}, "tags": {"pearson": "hP4", "aflow": "A_hP4_194_bc", "strukturbericht": "A9", "mineral": "Graphite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.7899999999999996, -3.79, 3.7899999999999996], [-3.7900000000000005, 3.79, -3.79], [3.7900000000000005, -3.79, -3.79]], "a": 6.564472560686045, "b": 6.5644725606860455, "c": 6.5644725606860455, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 217.759756}, "sites": [{"species": [{"element": "As", "occu": 1.0}], "abc": [0.6569, 0.15030000000000004, 0.8072000000000004], "xyz": [1.7505001892459406e-15, -4.9793020000000014, -1.1392740000000017], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.34310000000000007, 0.8496999999999999, 0.19279999999999997], "xyz": [-3.7900000000000005, 1.1893019999999996, -2.6507259999999992], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.6569000000000002, 0.8496999999999999, 0.5066], "xyz": [-3.7899999999999996, -1.1893020000000012, -2.6507259999999997], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.34309999999999996, 0.15030000000000013, 0.4934000000000003], "xyz": [9.383036569943216e-16, -2.6006980000000004, -1.139274000000002], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.8072, 0.6569, 0.15030000000000004], "xyz": [-4.979302, -1.1392740000000001, -7.80830511359909e-16], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.5066000000000002, 0.6569, 0.8497], "xyz": [-1.1893019999999999, -2.6507260000000006, -3.79], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.49340000000000006, 0.34309999999999985, 0.1503000000000001], "xyz": [-2.600697999999999, -1.139274000000001, 1.1900525009878038e-16], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.1928000000000002, 0.34310000000000007, 0.8497000000000003], "xyz": [1.1893020000000005, -2.650726000000002, -3.790000000000001], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.1503000000000002, 0.8072, 0.6569], "xyz": [-1.1392740000000006, -7.805098789503973e-16, -4.979302], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.1503000000000001, 0.49339999999999995, 0.34310000000000007], "xyz": [-1.1392740000000001, -7.504876720076936e-16, -2.600698], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.8496999999999999, 0.19279999999999994, 0.3431000000000001], "xyz": [-2.650725999999999, -3.790000000000001, 1.1893019999999994], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.8496999999999999, 0.5065999999999999, 0.6569000000000002], "xyz": [-2.6507259999999984, -3.7900000000000005, -1.189302000000001], "label": "As"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.5000000000000001, 0.5000000000000001, 0.5000000000000001], "xyz": [-1.8950000000000002, -1.8950000000000005, -1.8950000000000007], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [1.1102230246251565e-16, 1.1102230246251565e-16, 0.5000000000000002], "xyz": [1.8950000000000002, -1.895000000000001, -1.895000000000001], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.5000000000000002, 2.220446049250313e-16], "xyz": [-1.8950000000000007, 1.8949999999999996, -1.8950000000000014], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.5, 3.244692699804894e-17, 8.504374278966572e-17], "xyz": [-1.8949999999999998, -1.895, 1.8949999999999994], "label": "Co"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Neil Mandel and Jerry Donohue\",\n    title = \"  The refinement of the crystal structure of skutterudite, CoAs$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"27\",\n    year = \"1971\",\n    page_first = \"2288\",\n    page_last = \"2289\",\n    pages = \"2288--2289\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.050431"}}}, "tags": {"pearson": "cI32", "aflow": "A3B_cI32_204_g_c", "strukturbericht": "D0_2", "mineral": "Skutterudite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.5944991240421826, -2.2035, 0.00250943419467309], [-3.594499124042183, 2.2035, 0.00250943419467336], [0.0, 0.0, -5.069]], "a": 4.2161407115987, "b": 4.2161407115987, "c": 5.069, "alpha": 90.03410227661858, "beta": 90.03410227661858, "gamma": 63.018251175751615, "volume": 80.29781427540563}, "sites": [{"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.31210000000000004, 0.31210000000000004, 0.7111000000000001], "xyz": [-2.243686353227131, 1.8201973261966487e-17, -3.6029995111756854], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.6879, 0.6879, 0.28889999999999993], "xyz": [-4.945311894857235, 9.282032920054917e-17, -1.4609816204349682], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. Reithmayer and W. Steurer and H. Schulz and J. L. de Boer\",\n    title = \"  High-pressure single-crystal structure study on calaverite, AuTe$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"49\",\n    year = \"1993\",\n    page_first = \"6\",\n    page_last = \"11\",\n    pages = \"6--11\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.058612"}}}, "tags": {"pearson": "mC6", "aflow": "AB2_mC6_12_a_i", "strukturbericht": "C34", "mineral": "Calaverite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.6046500000000006, -2.7793353283653994, -3.9302589725036003e-16], [-1.6046499999999992, 2.7793353283653994, 1.9651294862518002e-16], [0.0, 0.0, -5.2106]], "a": 3.2093000000000007, "b": 3.2093000000000003, "c": 5.2106, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 46.47709756169482}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-1.6046660465, -0.9264358450040386, -3.9079500000000005], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.25], "xyz": [-1.6046660465, 0.9264358450040386, -1.30265], "label": "Mg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. W. von Batchelder and R. F. Raeuchle\",\n    title = \"  Lattice Constants and Brillouin Zone Overlap in Dilute Magnesium Alloys\",\n    journal = \" Physical Review\",\n    volume = \"105\",\n    year = \"1957\",\n    page_first = \"59\",\n    page_last = \"61\",\n    pages = \"59--61\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.066599"}}}, "tags": {"pearson": "hP2", "aflow": "A_hP2_194_c", "strukturbericht": "A3", "mineral": "Magnesium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.247], [-2.6475000000000013, -4.585604513038604, -6.484504801485235e-16], [-2.6474999999999986, 4.585604513038604, 3.2422524007426175e-16]], "a": 4.247, "b": 5.295000000000002, "c": 5.295, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 103.12045523260285}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.16080000000000017, 0.8392], "xyz": [-2.6474999999999995, 3.1108741016453876, -3.1852499999999995], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.8392, 0.6784000000000001], "xyz": [-4.0178460000000005, -0.7373652056966066, -1.0617500000000002], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.6784, 0.8392], "xyz": [-4.017846, 0.737365205696607, -3.18525], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.2500000000000001, 0.8392, 0.16079999999999997], "xyz": [-2.647500000000001, -3.1108741016453885, -1.0617500000000009], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.16079999999999994, 0.3215999999999998], "xyz": [-1.277153999999999, 0.7373652056966067, -3.18525], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.3216, 0.16080000000000008], "xyz": [-1.2771540000000003, -0.7373652056966071, -1.0617500000000002], "label": "Ni"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.75, 0.6666699999999999, 0.33333999999999997], "xyz": [-2.647526475, -1.5285195523311572, -3.1852500000000004], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.25, 0.33333999999999997, 0.6666699999999999], "xyz": [-2.647526474999999, 1.5285195523311572, -1.06175], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Andrei L. Lyubimtsev and Alexey I. Baranov and Andreas Fischer and Lars Kloo and Boris A. Popovkin\",\n    title = \"  The structure and bonding of Ni$_3$Sn\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"340\",\n    year = \"2002\",\n    page_first = \"167\",\n    page_last = \"172\",\n    pages = \"167--172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.078336"}}}, "tags": {"pearson": "hP8", "aflow": "A3B_hP8_194_h_c", "strukturbericht": "D0_19", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.145, 0.0, 2.538080491232889e-16], [-2.538080491232889e-16, 4.145, 2.538080491232889e-16], [0.0, 0.0, 4.145]], "a": 4.145, "b": 4.145, "c": 4.145, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 71.21534862499999}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.2117, 0.5, 0.5], "xyz": [0.8774964999999998, 2.0725, 2.0725], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7883, 0.5, 0.5], "xyz": [3.2675034999999997, 2.0725, 2.0725000000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.5, 0.2117], "xyz": [2.0725, 2.0725, 0.8774965000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.5, 0.7883], "xyz": [2.0725, 2.0725, 3.2675035], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.2117, 0.5], "xyz": [2.0725, 0.8774964999999999, 2.0725], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.7883, 0.5], "xyz": [2.0725, 3.2675034999999997, 2.0725000000000002], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Z. Yahia and S. Turrell and G. Turrell and J. P. Mercurio\",\n    title = \"  Infrared and Raman spectra of hexaborides: force-field calculations, and isotopic effects\",\n    journal = \" Journal of Molecular Structure\",\n    volume = \"224\",\n    year = \"1990\",\n    page_first = \"303\",\n    page_last = \"312\",\n    pages = \"303--312\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.090396"}}}, "tags": {"pearson": "cP7", "aflow": "A6B_cP7_221_f_a", "strukturbericht": "D2_1", "mineral": "Calcium hexaboride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.38035, -4.122887139796577, -1.7763568394002505e-15], [2.380349999999999, -4.122887139796577, -0.0], [-0.0, -2.7485914265310516, 4.3315666666666655]], "a": 4.7607, "b": 4.7607, "c": 5.13003163906206, "alpha": 62.35428390251283, "beta": 62.35428390251286, "gamma": 59.99999999999999, "volume": 85.01924899697006}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.64784, 0.64784, 0.056480000000000086], "xyz": [-5.407159662240701e-16, -5.497182853062103, 0.24464688533333248], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.8521599999999999, 0.85216, 0.44352000000000014], "xyz": [-5.695070584010864e-16, -8.245774279593155, 1.9211364479999986], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.35216000000000003, 0.3521599999999999, 0.9435200000000001], "xyz": [-6.1173439114270415e-16, -5.497182853062103, 4.086919781333332], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.14783999999999997, 0.14783999999999975, 0.5564800000000001], "xyz": [-6.806817829385634e-16, -2.7485914265310507, 2.410430218666666], "label": "Al"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4439000000000002, 0.05610000000000015, 0.7499999999999999], "xyz": [-0.9230997300000002, -4.122887139796578, 3.2486749999999978], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.75, 0.44389999999999996, 0.75], "xyz": [-0.7286251350000005, -6.983758526101422, 3.2486749999999978], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.05610000000000026, 0.7499999999999999, 0.75], "xyz": [1.6517248649999985, -5.38490289328831, 3.248674999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5561, 0.9438999999999997, 0.2500000000000002], "xyz": [0.9230997299999983, -6.871478566327629, 1.0828916666666664], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25, 0.5560999999999998, 0.25], "xyz": [0.728625134999999, -4.010607180022783, 1.082891666666666], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9439000000000002, 0.2500000000000001, 0.24999999999999967], "xyz": [-1.6517248650000003, -5.609462812835896, 1.0828916666666633], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Larry W. Finger and Robert M. Hazen\",\n    title = \"  Crystal structure and compression of ruby to 46 kbar\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"49\",\n    year = \"1978\",\n    page_first = \"5823\",\n    page_last = \"5826\",\n    pages = \"5823--5826\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.112456"}}}, "tags": {"pearson": "hR10", "aflow": "A2B3_hR10_167_c_e", "strukturbericht": "D5_1", "mineral": "Corundum"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -3.437], [-2.9385000000000012, -5.089631298041147, -7.197249238588995e-16], [-2.9384999999999986, 5.089631298041147, 3.5986246192944974e-16]], "a": 3.437, "b": 5.877000000000002, "c": 5.877000000000001, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 102.80672990732634}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.744, 0.744], "xyz": [-4.372488, 2.0735609870193016e-16, -3.437], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [4.9581485783426914e-33, 8.046445608326203e-18, 0.256], "xyz": [-0.7522559999999997, 1.3029456122985337, 9.212479025393911e-17], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.256, 4.3124987849432927e-19], "xyz": [-0.7522560000000004, -1.3029456122985337, -3.437], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.41100000000000003, 0.41100000000000003], "xyz": [-2.415447, 1.9915333980112253e-16, -1.7185], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 1.2325222017741101e-17, 0.5890000000000001], "xyz": [-1.7307764999999995, 2.997792834546236, -1.7184999999999997], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.589, 2.8411796493779676e-17], "xyz": [-1.7307765000000006, -2.9977928345462357, -1.7185000000000004], "label": "Fe"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [0.0, 0.0, -1.7185], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [1.0, 0.66667, 0.33333999999999997], "xyz": [-2.9385293850000003, -1.6965268005760556, -3.4370000000000003], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [1.0, 0.33333999999999997, 0.66667], "xyz": [-2.9385293849999994, 1.6965268005760556, -3.437], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Hironobu Fujii and Shigehiro Komura and Takayoshi Takeda and Tetsuhiko Okamoto and Yuji Ito and Jun Akimitsu\",\n    title = \"  Polarized Neutron Diffraction Study of Fe$_2$P Single Crystal\",\n    journal = \" Journal of the Physical Society of Japan\",\n    volume = \"46\",\n    year = \"1979\",\n    page_first = \"1616\",\n    page_last = \"1621\",\n    pages = \"1616--1621\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.123851"}}}, "tags": {"pearson": "hP9", "aflow": "A2B_hP9_189_fg_bc", "strukturbericht": "C22", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.207, 0.0, 2.5760445420064574e-16], [-2.5760445420064574e-16, 4.207, 2.5760445420064574e-16], [0.0, 0.0, 6.795]], "a": 4.207, "b": 4.207, "c": 6.795, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 120.26367895499999}, "sites": [{"species": [{"element": "Ho", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ho"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.1035, 2.1035, 2.5760445420064574e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.5, 0.312], "xyz": [-1.2880222710032287e-16, 2.1035, 2.12004], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.5, 0.688], "xyz": [-1.2880222710032287e-16, 2.1035, 4.67496], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.0, 0.688], "xyz": [2.1035, 0.0, 4.67496], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.0, 0.312], "xyz": [2.1035, 0.0, 2.12004], "label": "Ga"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.3975], "label": "Co"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Yu.N Grin and Ya.P. Yarmolyuk and E. I. Gladyshevskii\",\n    title = \"  Kristallicheskie struktury soedinenij R$_2$COGa$_8$ (R=Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu, Y) i RCoGa$_5$ (R=Gd, Tb, Dy, Ho, Er, Tm, Lu, Y)\",\n    journal = \" Kristallografiya\",\n    volume = \"24\",\n    year = \"1979\",\n    page_first = \"242\",\n    page_last = \"246\",\n    pages = \"242--246\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.136363"}}}, "tags": {"pearson": "tP7", "aflow": "AB5C_tP7_123_b_ci_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.505500000000001, -2.6076024907949455, -0.0], [1.5054999999999992, -2.6076024907949455, -0.0], [-6.661338147750939e-16, -1.7384016605299637, 6.976666666666667]], "a": 3.011000000000001, "b": 3.011, "c": 7.189987351248339, "alpha": 77.91348623246212, "beta": 77.91348623246212, "gamma": 59.999999999999986, "volume": 54.77723623949012}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8140000000000001, 0.8140000000000001, 0.5579999999999999], "xyz": [-1.7756001113866659e-15, -5.215204981589891, 3.8929799999999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.18599999999999994, 0.18599999999999994, 0.44200000000000017], "xyz": [-6.113793915574207e-16, -1.7384016605299637, 3.083686666666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.66667, 0.9999900000000002], "xyz": [-1.720527222914825e-15, -5.215204981589891, 6.976596900000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3333300000000001, 0.3333300000000001, 9.999999999621423e-06], "xyz": [-5.54819354903202e-16, -1.7384016605299637, 6.976666666402545e-05], "label": "B"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.925, 0.925, 0.22499999999999987], "xyz": [-1.8260726264429647e-15, -5.215204981589891, 1.569749999999999], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.07499999999999973, 0.07499999999999984, 0.7750000000000004], "xyz": [-4.782507723177787e-16, -1.7384016605299633, 5.406916666666669], "label": "Mo"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structures of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.168185"}}}, "tags": {"pearson": "hR7", "aflow": "A5B2_hR7_166_a2c_c", "strukturbericht": "D8_i", "mineral": "Molybdenum Boride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.09705586654747e-16, -6.691, -4.09705586654747e-16], [-6.707, 0.0, -4.1068530409406487e-16], [0.0, 0.0, -7.621]], "a": 6.691, "b": 6.707, "c": 7.621, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 342.00408847700004}, "sites": [{"species": [{"element": "K", "occu": 1.0}], "abc": [0.75, 0.792, 1.0], "xyz": [-5.3119439999999996, -5.01825, -7.621000000000001], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.2499999999999999, 0.20799999999999985, 0.5], "xyz": [-1.395055999999999, -1.6727499999999993, -3.8105], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.2499999999999999, 0.20799999999999985, 2.0299939269003207e-33], "xyz": [-1.395055999999999, -1.6727499999999993, -1.8784893991525216e-16], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.75, 0.792, 0.5], "xyz": [-5.3119439999999996, -5.01825, -3.8105000000000007], "label": "K"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7129, 0.22960000000000003, 0.75], "xyz": [-1.5399272, -4.7700138999999995, -5.715750000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7871, 0.22960000000000003, 0.25], "xyz": [-1.5399271999999997, -5.2664861, -1.9052500000000006], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.21289999999999998, 0.7704, 0.75], "xyz": [-5.1670728, -1.4245138999999998, -5.715750000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.2871, 0.7704, 0.25], "xyz": [-5.1670728, -1.9209861000000001, -1.9052500000000006], "label": "C"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8913, 0.395, 0.75], "xyz": [-2.6492649999999998, -5.963688299999999, -5.715750000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6087, 0.395, 0.25], "xyz": [-2.6492649999999998, -4.0728117, -1.9052500000000006], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3913, 0.605, 0.75], "xyz": [-4.057734999999999, -2.6181883, -5.715750000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.10870000000000002, 0.605, 0.25], "xyz": [-4.057735, -0.7273117000000001, -1.9052500000000003], "label": "S"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.5846, 0.11099999999999999, 0.75], "xyz": [-0.7444769999999996, -3.9115585999999998, -5.715750000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.9154, 0.11099999999999999, 0.25], "xyz": [-0.7444769999999995, -6.1249414, -1.9052500000000006], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0845999999999999, 0.889, 0.75], "xyz": [-5.962523, -0.5660585999999993, -5.715750000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.4154, 0.889, 0.25], "xyz": [-5.962523, -2.7794414, -1.9052500000000006], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"D. J. Cookson and M. M. Elcombe and T. R. Finlayson\",\n    title = \"  Phonon dispersion relations for potassium thiocyanate at and above room temperature\",\n    journal = \" Journal of Physics: Condensed Matter\",\n    volume = \"4\",\n    year = \"1992\",\n    page_first = \"7851\",\n    page_last = \"7864\",\n    pages = \"7851--7864\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.180298"}}}, "tags": {"pearson": "oP16", "aflow": "ABCD_oP16_57_d_c_d_d", "strukturbericht": "F5_9", "mineral": "Potassium thiocyanate"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 3.564], [-2.86, 2.86, 1.782], [-2.8599999999999994, -2.86, 1.7819999999999996]], "a": 3.564, "b": 4.419810403173421, "c": 4.419810403173421, "alpha": 80.64460195267887, "beta": 66.22257800716409, "gamma": 66.22257800716409, "volume": 58.30418879999999}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mo"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.3999999999999999, 0.4000000000000002, 0.7999999999999998], "xyz": [-3.4319999999999995, -1.1439999999999988, 3.5639999999999996], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6000000000000001, 0.6, 0.20000000000000007], "xyz": [-2.2880000000000003, 1.144, 3.564], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.19999999999999996, 0.2000000000000002, 0.3999999999999999], "xyz": [-1.716, -0.5719999999999992, 1.7819999999999998], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.8000000000000003, 0.7999999999999998, 0.6000000000000001], "xyz": [-4.004, 0.5719999999999992, 5.346], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"David Harker\",\n    title = \"  The Crystal Structure of Ni$_4$Mo\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"12\",\n    year = \"1944\",\n    page_first = \"315\",\n    page_last = \"315\",\n    pages = \"315--315\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.193478"}}}, "tags": {"pearson": "tI10", "aflow": "AB4_tI10_87_a_h", "strukturbericht": "D1_a", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.46], [5.400692384239828e-16, -8.82, -5.400692384239828e-16], [-16.54, 0.0, -1.0127829028948611e-15]], "a": 4.46, "b": 8.82, "c": 16.54, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 650.637288}, "sites": [{"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.982, 0.75], "xyz": [-12.405, -8.66124, -4.272680000000001], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.018000000000000127, 0.25], "xyz": [-4.135, -0.15876000000000112, -4.272679999999999], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.3830000000000001, 0.75], "xyz": [-12.405, -3.378060000000001, -4.27268], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.617, 0.25], "xyz": [-4.135, -5.44194, -4.272679999999999], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.6990000000000001, 0.497], "xyz": [-8.220379999999999, -6.165180000000001, -4.27268], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.30099999999999993, 0.5030000000000001], "xyz": [-8.31962, -2.6548199999999995, -4.27268], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.6990000000000001, 0.0030000000000001137], "xyz": [-0.0496200000000015, -6.165180000000001, -4.272679999999999], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.958, 0.30099999999999993, 0.9969999999999999], "xyz": [-16.49038, -2.6548199999999995, -4.27268], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.3640000000000001, 0.368], "xyz": [-6.08672, -3.210480000000001, -2.2300000000000004], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.636, 0.632], "xyz": [-10.45328, -5.60952, -2.230000000000001], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.3640000000000001, 0.132], "xyz": [-2.18328, -3.210480000000001, -2.23], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.636, 0.8679999999999999], "xyz": [-14.356719999999997, -5.60952, -2.2300000000000013], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.964, 0.381], "xyz": [-6.30174, -8.50248, -2.230000000000001], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.03600000000000003, 0.619], "xyz": [-10.238259999999999, -0.3175200000000003, -2.2300000000000004], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.964, 0.119], "xyz": [-1.9682599999999992, -8.50248, -2.2300000000000004], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5, 0.03600000000000003, 0.881], "xyz": [-14.57174, -0.3175200000000003, -2.230000000000001], "label": "Te"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [5.363682380722759e-33, 0.0, 0.5], "xyz": [-8.27, 0.0, -5.063914514474306e-16], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.986, 0.681, 0.75], "xyz": [-12.405, -6.00642, -4.39756], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.986, 0.31900000000000006, 0.25], "xyz": [-4.135, -2.8135800000000004, -4.3975599999999995], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.6659999999999999, 0.376], "xyz": [-6.21904, -5.87412, -2.230000000000001], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.3340000000000001, 0.624], "xyz": [-10.32096, -2.9458800000000007, -2.2300000000000004], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.6659999999999999, 0.124], "xyz": [-2.0509599999999995, -5.87412, -2.2300000000000004], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.3340000000000001, 0.8759999999999999], "xyz": [-14.489039999999997, -2.9458800000000007, -2.230000000000001], "label": "Au"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"George Tunell and K. J. Murata\",\n    title = \"  The Atomic Arrangement and Chemical Composition of Krennerite\",\n    journal = \" The American Mineralogist\",\n    volume = \"35\",\n    year = \"1950\",\n    page_first = \"959\",\n    page_last = \"984\",\n    pages = \"959--984\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.209329"}}}, "tags": {"pearson": "oP24", "aflow": "AB2_oP24_28_acd_2c3d", "strukturbericht": "C46", "mineral": "Krennerite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, -4.86], [-3.02, 3.02, -2.43], [3.0199999999999996, 3.02, -2.4299999999999997]], "a": 4.86, "b": 4.91382742879723, "c": 4.91382742879723, "alpha": 75.84458928695227, "beta": 60.3617078069142, "gamma": 60.3617078069142, "volume": 88.65028799999999}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.342, 0.5, 0.8160000000000001], "xyz": [0.9543199999999998, 3.97432, -4.86], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.15800000000000014, 0.18399999999999997, 0.5], "xyz": [0.9543199999999998, 2.06568, -2.4300000000000006], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.842, 0.816, 0.5], "xyz": [-0.9543200000000001, 3.9743199999999996, -7.29], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.658, 0.49999999999999994, 0.18399999999999983], "xyz": [-0.9543200000000004, 2.065679999999999, -4.86], "label": "Al"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.0, 0.0], "xyz": [0.0, 0.0, -3.6450000000000005], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.0, 0.0], "xyz": [0.0, 0.0, -1.215], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"James B. Friauf\",\n    title = \"  The Crystal Structures of Two Intermetallic Compounds\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"49\",\n    year = \"1927\",\n    page_first = \"3107\",\n    page_last = \"3114\",\n    pages = \"3107--3114\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.226081"}}}, "tags": {"pearson": "tI12", "aflow": "A2B_tI12_140_h_a", "strukturbericht": "C16", "mineral": "Khatyrkite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.08610993385133e-16, -5.04, -3.08610993385133e-16], [-4.37, 2.52, -1.1327982892113018e-16], [0.0, 0.0, -8.24]], "a": 5.04, "b": 5.04453169283334, "c": 8.24, "alpha": 90.0, "beta": 90.0, "gamma": 119.97028767579093, "volume": 181.484352}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.6663999999999999, 0.3328, 1.0], "xyz": [-1.4543359999999999, -2.5199999999999996, -8.24], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3336, 0.6672, 0.5], "xyz": [-2.915664, 1.00669694802491e-16, -4.12], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5597, 3.0799141181370113e-33, 0.75], "xyz": [1.7272957299765892e-16, -2.820888, -6.180000000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4403, 1.0, 0.2499999999999999], "xyz": [-4.37, 0.30088800000000004, -2.0599999999999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5575999999999999, 0.5094000000000001, 0.7287], "xyz": [-2.2260780000000002, -1.5266159999999993, -6.004488], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9518, 0.5094000000000001, 0.2713], "xyz": [-2.2260780000000002, -3.513384, -2.2355120000000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.04820000000000013, 0.49060000000000004, 0.7713], "xyz": [-2.1439220000000003, 0.9933839999999994, -6.355512], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4424000000000001, 0.49060000000000004, 0.22870000000000001], "xyz": [-2.143922, -0.9933840000000005, -1.8844880000000004], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6325700000000001, 0.3369200000000002, 0.18857000000000002], "xyz": [-1.4723404000000009, -2.3391144, -1.5538168000000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.70435, 0.3369200000000002, 0.81143], "xyz": [-1.4723404000000009, -2.7008856, -6.6861832], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2956500000000001, 0.6630799999999999, 0.3114299999999999], "xyz": [-2.8976595999999994, 0.18088559999999934, -2.5661831999999993], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.36743000000000003, 0.6630799999999999, 0.6885699999999999], "xyz": [-2.8976595999999994, -0.1808856000000004, -5.673816799999999], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. A. Dollase\",\n    title = \"  The crystal structure at 220$^\\circ$C of orthorhombic high tridymite from the Steinbach meteorite\",\n    journal = \" Acta Crystallographica\",\n    volume = \"23\",\n    year = \"1967\",\n    page_first = \"617\",\n    page_last = \"623\",\n    pages = \"617--623\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.240399"}}}, "tags": {"pearson": "oC24", "aflow": "A2B_oC24_20_abc_c", "strukturbericht": "None", "mineral": "High (Orthorhombic) Tridymite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.6736, 0.0, 2.2494312406738585e-16], [-2.2494312406738585e-16, 3.6736, 2.2494312406738585e-16], [0.0, 0.0, 9.5712]], "a": 3.6736, "b": 3.6736, "c": 9.5712, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 129.16656911155198}, "sites": [{"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.25, 0.25, 0.2246], "xyz": [0.9183999999999999, 0.9184, 2.1496915199999997], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.75, 0.75, 0.7754], "xyz": [2.7552, 2.7552, 7.42150848], "label": "Zr"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.25, 0.5], "xyz": [2.7552, 0.9184, 4.7856], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.75, 0.5], "xyz": [0.9183999999999998, 2.7552, 4.7856], "label": "Cu"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.75, 0.25, 0.0], "xyz": [2.7552, 0.9184, 2.2494312406738585e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.25, 0.75, 0.0], "xyz": [0.9183999999999998, 2.7552, 2.2494312406738585e-16], "label": "Si"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.25, 0.25, 0.6793], "xyz": [0.9183999999999999, 0.9184, 6.50171616], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.75, 0.75, 0.3207], "xyz": [2.7552, 2.7552, 3.0694838399999997], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. Johnson and W. Jeitschko\",\n    title = \"  ZrCuSiAs: A ``filled'' PbFCl type\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"11\",\n    year = \"1974\",\n    page_first = \"161\",\n    page_last = \"166\",\n    pages = \"161--166\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.252799"}}}, "tags": {"pearson": "tP8", "aflow": "ABCD_tP8_129_c_b_a_c", "strukturbericht": "None", "mineral": "Parent of FeAs superconductors"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.8101800000000008, -3.135323730845031, -0.0], [1.810179999999999, -3.135323730845031, -0.0], [-8.881784197001252e-16, -2.090215820563354, 8.7498]], "a": 3.620360000000001, "b": 3.62036, "c": 8.995999233911336, "alpha": 78.39165689054379, "beta": 78.39165689054379, "gamma": 59.99999999999999, "volume": 99.31898524414407}, "sites": [{"species": [{"element": "Sm", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1.0}], "abc": [0.7777799999999999, 0.7777800000000001, 0.6666599999999999], "xyz": [-1.589106845756305e-15, -6.270647461690062, 5.833141668], "label": "Sm"}, {"species": [{"element": "Sm", "occu": 1.0}], "abc": [0.22221999999999964, 0.2222200000000002, 0.33333999999999975], "xyz": [3.046387583083288e-16, -2.090215820563353, 2.916658331999998], "label": "Sm"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. H. Daane and R. E. Rundle and H. G. Smith and F. H. Spedding\",\n    title = \"  The crystal structure of samarium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"532\",\n    page_last = \"535\",\n    pages = \"532--535\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.268359"}}}, "tags": {"pearson": "hR3", "aflow": "A_hR3_166_ac", "strukturbericht": "C19", "mineral": "alpha Samarium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.957, 0.0, 3.0352870916867147e-16], [-3.0352870916867147e-16, 4.957, 3.0352870916867147e-16], [0.0, 0.0, 6.8903]], "a": 4.957, "b": 4.957, "c": 6.8903, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 169.3074111647}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3047, 0.3047, 0.0], "xyz": [1.5103979, 1.5103979, 1.849703953673884e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8047, 0.19529999999999997, 0.75], "xyz": [3.9888978999999996, 0.9681020999999999, 5.167725], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.19529999999999997, 0.8047, 0.25], "xyz": [0.9681020999999996, 3.9888978999999996, 1.7225750000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6953, 0.6953, 0.5], "xyz": [3.4466021000000002, 3.4466021000000002, 3.4451500000000004], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2381, 0.1109, 0.1826], "xyz": [1.1802617, 0.5497312999999999, 1.25816878], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7381, 0.3891, 0.5674], "xyz": [3.6587617, 1.9287687, 3.9095562200000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2619, 0.6109, 0.06739999999999999], "xyz": [1.2982383, 3.0282313, 0.46440622000000015], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7619, 0.8891, 0.6826], "xyz": [3.7767382999999994, 4.4072686999999995, 4.70331878], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8891, 0.7619, 0.3174], "xyz": [4.4072686999999995, 3.7767383, 2.1869812200000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3891, 0.7381, 0.4326], "xyz": [1.9287686999999998, 3.6587617, 2.98074378], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6109, 0.2619, 0.9326], "xyz": [3.0282313, 1.2982383000000002, 6.42589378], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1109, 0.2381, 0.8174], "xyz": [0.5497312999999998, 1.1802617, 5.63213122], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. J. Pluth and J. V. Smith and J. Faber, Jr.\",\n    title = \"  Crystal structure of low cristobalite at 10, 293, and 473 K: Variation of framework geometry with temperature\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"57\",\n    year = \"1985\",\n    page_first = \"1045\",\n    page_last = \"1049\",\n    pages = \"1045--1049\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.276681"}}}, "tags": {"pearson": "tP12", "aflow": "A2B_tP12_92_b_a", "strukturbericht": "None", "mineral": "low (alpha) Cristobalite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.952623432744269e-16, -4.822, -2.952623432744269e-16], [-6.052557651801555, 0.0, 1.263342737193056], [0.0, 0.0, -10.963]], "a": 4.822, "b": 6.183, "c": 10.963, "alpha": 101.79, "beta": 90.0, "gamma": 90.0, "volume": 319.95990194596953}, "sites": [{"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.655, 0.838], "xyz": [-3.9644252619300184, -3.6165000000000003, -8.359504507138547], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.345, 0.16200000000000003], "xyz": [-2.0881323898715363, -1.2055, -1.340152755668396], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.2330000000000001, 0.832], "xyz": [-1.4102459328697627, -3.6165000000000003, -8.826857142234017], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.767, 0.16800000000000004], "xyz": [-4.642311718931793, -1.2055, -0.8728001205729264], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.872, 0.6599999999999999], "xyz": [-5.277830272370956, -3.6165000000000003, -6.133945133167654], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.1280000000000001, 0.33999999999999997], "xyz": [-0.7747273794305997, -1.2055, -3.565712129639288], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.34299999999999997, 0.5429999999999999], "xyz": [-2.076027274567933, -3.6165000000000003, -5.519582441142781], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.657, 0.4570000000000001], "xyz": [-3.976530377233622, -1.2055, -4.180074821664163], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.975, 0.382], "xyz": [-5.901243710506516, -3.6165000000000003, -2.9561068312367706], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.025000000000000133, 0.618], "xyz": [-0.1513139412950396, -1.2055, -6.743550431570173], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.527, 0.347], "xyz": [-3.1896978824994195, -3.6165000000000003, -3.138379377499259], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.473, 0.653], "xyz": [-2.862859769302135, -1.2055, -6.5612778853076845], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.6719999999999999, 0.07399999999999995], "xyz": [-4.067318742010644, -3.6165000000000003, 0.037704319393733796], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.3280000000000002, 0.926], "xyz": [-1.985238909790911, -1.2055, -9.737361582200677], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.75, 0.13100000000000012, 0.10599999999999998], "xyz": [-0.7928850523860042, -3.6165000000000003, -0.9965801014277095], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.25, 0.869, 0.894], "xyz": [-5.259672599415551, -1.2055, -8.703077161379234], "label": "Pu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  The Crystal Structure of Alpha Plutonium Metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"16\",\n    year = \"1963\",\n    page_first = \"777\",\n    page_last = \"783\",\n    pages = \"777--783\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.292242"}}}, "tags": {"pearson": "mP16", "aflow": "A_mP16_11_8e", "strukturbericht": "None", "mineral": "alpha Pu"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.911350000000001, -3.3105553110467745, -4.681457319100588e-16], [-1.9113499999999992, 3.3105553110467745, 2.340728659550294e-16], [0.0, 0.0, -6.2607]], "a": 3.822700000000001, "b": 3.8227, "c": 6.2607, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 79.23078495184231}, "sites": [{"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 1.1774080945247304e-33], "xyz": [-1.9113691135000004, -1.1035074018312216, -2.340728659550294e-16], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.5], "xyz": [-1.9113691134999997, 1.1035074018312214, -3.13035], "label": "Zn"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.6252], "xyz": [-1.9113691135000004, -1.1035074018312216, -3.91418964], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.1252000000000001], "xyz": [-1.9113691134999997, 1.1035074018312214, -0.7838396400000005], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Erich H. Kisi and Margaret M. Elcombe\",\n    title = \"  $u$ parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction\",\n    journal = \" Acta Crystallographica C\",\n    volume = \"45\",\n    year = \"1989\",\n    page_first = \"1867\",\n    page_last = \"1870\",\n    pages = \"1867--1870\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.302185"}}}, "tags": {"pearson": "hP4", "aflow": "AB_hP4_186_b_b", "strukturbericht": "B4", "mineral": "Wurtzite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.785, -0.0, -0.0], [-2.317644067386366e-16, 3.785, 2.317644067386366e-16], [-1.8925, -1.8925, 4.757]], "a": 3.785, "b": 3.785, "c": 5.458219627314387, "alpha": 110.28711836455669, "beta": 110.28711836455669, "gamma": 90.0, "volume": 68.149852325}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.20806000000000005, 0.45806, 0.4161200000000001], "xyz": [-9.409881762678652e-17, 0.9462499999999998, 1.9794828400000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7919399999999999, 0.5419399999999996, 0.5838799999999997], "xyz": [1.8925, 0.9462499999999993, 2.7775171599999986], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.54194, 0.7919399999999999, 0.08387999999999995], "xyz": [1.8925, 2.8387499999999997, 0.3990171599999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4580600000000001, 0.2080599999999999, 0.9161200000000002], "xyz": [-8.813136886942631e-17, -0.9462500000000007, 4.357982840000001], "label": "O"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.125, 0.8749999999999999, 0.25], "xyz": [-2.220446049250313e-16, 2.8387499999999997, 1.1892500000000001], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.875, 0.12499999999999978, 0.75], "xyz": [1.8925, -0.9462500000000009, 3.5677499999999998], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. J. Howard and T. M. Sabine and Fiona Dickson\",\n    title = \"  Structural and thermal parameters for rutile and anatase\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"47\",\n    year = \"1991\",\n    page_first = \"462\",\n    page_last = \"468\",\n    pages = \"462--468\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.320654"}}}, "tags": {"pearson": "tI12", "aflow": "A2B_tI12_141_e_a", "strukturbericht": "C5", "mineral": "Anatase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2550000000000006, -2.1737237634989413, -3.0738634658598564e-16], [-1.2549999999999992, 2.1737237634989413, 1.5369317329299282e-16], [0.0, 0.0, -6.7]], "a": 2.5100000000000002, "b": 2.51, "c": 6.7, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 36.555512530761696}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.95], "xyz": [-1.25501255, -0.724567342087102, -6.365], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.44999999999999996], "xyz": [-1.2550125499999996, 0.7245673420871018, -3.0149999999999997], "label": "B"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -3.35], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. Brager\",\n    title = \"  X-ray examination of the structure of boron nitride\",\n    journal = \" Acta Physicochimica URSS\",\n    volume = \"7\",\n    year = \"1937\",\n    page_first = \"699\",\n    page_last = \"706\",\n    pages = \"699--706\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.328861"}}}, "tags": {"pearson": "hP4", "aflow": "AB_hP4_186_b_a", "strukturbericht": "B12", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.7339999999999995, -3.734, -8.881784197001252e-16], [-3.734, 0.0, -3.7340000000000004], [4.440892098500626e-16, -3.734, -3.7340000000000004]], "a": 5.280673441901136, "b": 5.280673441901137, "c": 5.280673441901137, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 104.12450180799999}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.5000000000000002, 0.16799999999999995], "xyz": [-3.7340000000000004, -2.494312, -2.4943120000000016], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4999999999999998, 0.4999999999999999, 0.8320000000000003], "xyz": [-3.733999999999998, -4.973688, -4.973688000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.16800000000000015, 0.8320000000000002, 0.5000000000000001], "xyz": [-3.734000000000001, -2.4943120000000008, -4.973688000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8319999999999999, 0.1680000000000001, 0.5000000000000001], "xyz": [-3.733999999999999, -4.973687999999999, -2.4943120000000016], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1679999999999997, 0.5, 0.5000000000000001], "xyz": [-2.4943119999999985, -2.4943119999999994, -3.734000000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.16799999999999987, 0.8320000000000002], "xyz": [-2.494311999999999, -4.973688000000001, -3.7340000000000013], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5, 0.8320000000000002, 0.16800000000000018], "xyz": [-4.973688, -2.4943120000000008, -3.734000000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8319999999999999, 0.5000000000000002, 0.5], "xyz": [-4.973688, -4.973687999999999, -3.7340000000000018], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4999999999999998, 0.16800000000000015, 0.5000000000000002], "xyz": [-2.494311999999999, -3.734, -2.494312000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.16799999999999993, 0.5, 0.8320000000000002], "xyz": [-2.4943119999999994, -3.7340000000000004, -4.973688000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4999999999999998, 0.8320000000000002, 0.5000000000000004], "xyz": [-4.973687999999999, -3.734000000000001, -4.973688000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8319999999999996, 0.5000000000000001, 0.1680000000000002], "xyz": [-4.973687999999998, -3.7339999999999995, -2.494312000000002], "label": "B"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "U"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Pierre Blum and F\\'{e}lix Bertaut\",\n    title = \"  Contribution \\`{a} l'\\'{E}tude des Borures \\`{a} Teneur \\'{E}lev\\'{e}e en Bore\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"81\",\n    page_last = \"86\",\n    pages = \"81--86\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.381435"}}}, "tags": {"pearson": "cF52", "aflow": "A12B_cF52_225_i_a", "strukturbericht": "D2_f", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[7.04, 0.0, 4.310756732998683e-16], [-4.310756732998683e-16, 7.04, 4.310756732998683e-16], [0.0, 0.0, 7.04]], "a": 7.04, "b": 7.04, "c": 7.04, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 348.913664}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [3.52, 0.0, 2.1553783664993416e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 3.52], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-2.1553783664993416e-16, 3.52, 2.1553783664993416e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.245, 0.245], "xyz": [-1.0561353995846774e-16, 1.7247999999999999, 1.7248], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.755, 0.755], "xyz": [-3.254621333414006e-16, 5.3152, 5.315200000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.245, 0.755], "xyz": [-1.0561353995846774e-16, 1.7247999999999999, 5.3152], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.755, 0.245], "xyz": [-3.254621333414006e-16, 5.3152, 1.7248000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.245, 0.0], "xyz": [1.7247999999999999, 1.7247999999999999, 2.1122707991693548e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.755, 0.0], "xyz": [1.7247999999999997, 5.3152, 4.310756732998683e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.245, 0.0], "xyz": [5.3152, 1.7247999999999999, 4.310756732998683e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.755, 0.0], "xyz": [5.3152, 5.3152, 6.509242666828012e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.0, 0.245], "xyz": [1.7247999999999999, 0.0, 1.7248], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.245, 0.0, 0.755], "xyz": [1.7247999999999999, 0.0, 5.3152], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.0, 0.755], "xyz": [5.3152, 0.0, 5.315200000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.755, 0.0, 0.245], "xyz": [5.3152, 0.0, 1.7248000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.26, 0.26], "xyz": [3.52, 1.8304, 1.8304000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.74, 0.74], "xyz": [3.5199999999999996, 5.2096, 5.209600000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.26, 0.74], "xyz": [3.52, 1.8304, 5.2096], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.74, 0.26], "xyz": [3.5199999999999996, 5.2096, 1.8304000000000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.26, 0.26, 0.5], "xyz": [1.8303999999999998, 1.8304, 3.5200000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.26, 0.74, 0.5], "xyz": [1.8303999999999998, 5.2096, 3.5200000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.74, 0.26, 0.5], "xyz": [5.2096, 1.8304, 3.5200000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.74, 0.74, 0.5], "xyz": [5.2096, 5.2096, 3.5200000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.26, 0.5, 0.26], "xyz": [1.8303999999999998, 3.52, 1.8304000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.26, 0.5, 0.74], "xyz": [1.8303999999999998, 3.52, 5.2096], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.74, 0.5, 0.74], "xyz": [5.2096, 3.52, 5.209600000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.74, 0.5, 0.26], "xyz": [5.2096, 3.52, 1.8304000000000007], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-2.1553783664993416e-16, 3.52, 3.52], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [3.52, 3.52, 4.310756732998683e-16], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [3.52, 0.0, 3.52], "label": "Ni"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [3.52, 3.52, 3.5200000000000005], "label": "Mo"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cP32 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.414401"}}}, "tags": {"pearson": "cP32", "aflow": "AB27CD3_cP32_221_a_dij_b_c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 3.1819], [-2.9159, 2.9159, 1.59095], [-2.9158999999999997, -2.9159, 1.5909499999999996]], "a": 3.1819, "b": 4.419962389263058, "c": 4.419962389263058, "alpha": 82.55574709432669, "beta": 68.90308944771955, "gamma": 68.90308944771954, "volume": 54.108036468278}, "sites": [{"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.125, 0.7499999999999999, 0.2500000000000001], "xyz": [-2.9159, 1.4579499999999996, 1.9886875], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.8750000000000002, 0.24999999999999997, 0.7499999999999999], "xyz": [-2.9158999999999993, -1.4579499999999999, 4.3751125], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. T. Deshpande and D. B. Sirdeshmukh\",\n    title = \"  Thermal Expansion of Tetragonal Tin\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"355\",\n    page_last = \"356\",\n    pages = \"355--356\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.426892"}}}, "tags": {"pearson": "tI4", "aflow": "A_tI4_141_a", "strukturbericht": "A5", "mineral": "beta Sn"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.492, -1.492, 1.4919999999999998], [-1.492, 1.492, -1.492], [1.492, -1.492, -1.492]], "a": 2.584219804892765, "b": 2.584219804892765, "c": 2.584219804892765, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 13.285149952000001}, "sites": [{"species": [{"element": "H", "occu": 1.0}], "abc": [0.5000000000000001, 0.5000000000000002, 9.27170166677577e-17], "xyz": [-1.4920000000000002, 8.193445921733656e-17, -4.696243394164412e-16], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -1.492], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.5000000000000002, 2.2143978637649557e-16, 0.5000000000000001], "xyz": [-5.004885395010206e-16, -1.4920000000000002, -2.76667577736589e-16], "label": "H"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Defang Duan and Yunxian Liu and Fubo Tian and Da Li and Xiaoli Huang and Zhonglong Zhao and Hongyu Yu and Bingbing Liu and Wenjing Tian and Tian Cui\",\n    title = \"  Pressure-induced metallization of dense (H$_2$S)$_2$H$_2$ with high-T$_c$ superconductivity\",\n    journal = \" Scientific Reports\",\n    volume = \"4\",\n    year = \"2014\",\n    page_first = \"6968\",\n    page_last = \"6968\",\n    pages = \"6968--6968\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.450593"}}}, "tags": {"pearson": "cI8", "aflow": "A3B_cI8_229_b_a", "strukturbericht": "None", "mineral": "High-temperature superconductor"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.460999999999999, 4.7305, 6.240493926755125e-16], [-5.461, 4.7305, -4.4730224338857054e-17], [-0.0, -0.0, 7.459]], "a": 7.224967214458485, "b": 7.224967214458485, "c": 7.459, "alpha": 90.0, "beta": 90.0, "gamma": 98.19959948780308, "volume": 385.380580139}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.3446, 0.8446, 0.25], "xyz": [-2.7305, 5.6255106, 1.8647500000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.15539999999999998, 0.6554, 0.75], "xyz": [-2.7305, 3.8354894, 5.59425], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6554, 0.15539999999999998, 0.75], "xyz": [2.7304999999999993, 3.8354893999999997, 5.59425], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8446, 0.34459999999999996, 0.25], "xyz": [2.7304999999999997, 5.6255106, 1.8647500000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5886, 0.5886, 0.276], "xyz": [-6.894659065892483e-16, 5.5687446000000005, 2.0586840000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.41139999999999993, 0.41139999999999993, 0.7240000000000001], "xyz": [-3.396553260870405e-16, 3.8922553999999994, 5.400316000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.08860000000000001, 0.0886, 0.224], "xyz": [-3.056643826937488e-18, 0.8382446000000001, 1.670816], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9114, 0.9114, 0.776], "xyz": [-1.0868909328110021e-15, 8.6227554, 5.788184], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.46930000000000005, 0.21369999999999997, 0.2438], "xyz": [1.3958316000000002, 3.2309315, 1.8185042], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7863, 0.5306999999999998, 0.7562], "xyz": [1.3958315999999997, 6.230068499999999, 5.6404958], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7137, 0.9692999999999999, 0.2562], "xyz": [-1.3958316000000004, 7.9614315, 1.9109958000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.03069999999999998, 0.2863, 0.7438000000000001], "xyz": [-1.3958316000000002, 1.4995684999999999, 5.5480042], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5307, 0.7862999999999999, 0.7562], "xyz": [-1.3958316000000002, 6.2300685, 5.6404958], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.21370000000000006, 0.46930000000000005, 0.2438], "xyz": [-1.3958316000000004, 3.2309315000000005, 1.8185042], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.2863, 0.03069999999999994, 0.7438000000000001], "xyz": [1.3958316000000002, 1.4995684999999999, 5.548004200000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9693, 0.7137, 0.2562], "xyz": [1.3958315999999995, 7.961431500000001, 1.9109958000000002], "label": "B"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.17710000000000004, 0.6771, 0.25], "xyz": [-2.7305, 4.0407931, 1.86475], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.32289999999999996, 0.8229, 0.75], "xyz": [-2.7305000000000006, 5.4202069, 5.59425], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8229, 0.32289999999999996, 0.7500000000000001], "xyz": [2.7304999999999993, 5.4202069, 5.594250000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.6771, 0.17709999999999998, 0.25], "xyz": [2.7304999999999997, 4.0407931, 1.8647500000000004], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9208000000000001, 0.9208000000000001, 0.2314], "xyz": [-7.484135977620099e-16, 8.711688800000001, 1.7260126000000005], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.07920000000000008, 0.07920000000000008, 0.7686], "xyz": [-6.496354565399545e-17, 0.7493112000000007, 5.732987399999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4207999999999999, 0.4207999999999999, 0.2686], "xyz": [-2.830636169903755e-16, 3.981188799999999, 2.0034874], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5792, 0.5791999999999999, 0.7314], "xyz": [3.043243879119473e-16, 5.4798112, 5.4555126000000005], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.29950000000000004, 0.05049999999999998, 0.2231], "xyz": [1.3597890000000001, 1.655675, 1.6641029], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9495, 0.7004999999999999, 0.7769000000000001], "xyz": [1.359789, 7.805325, 5.794897100000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5505, 0.7995000000000001, 0.2769000000000001], "xyz": [-1.3597890000000012, 6.386175000000001, 2.065397100000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.20049999999999993, 0.4495, 0.7231], "xyz": [-1.3597890000000006, 3.0748249999999997, 5.393602899999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7004999999999999, 0.9495, 0.7769], "xyz": [-1.3597890000000012, 7.805325, 5.7948971], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.05049999999999998, 0.2995000000000001, 0.2231], "xyz": [-1.3597890000000008, 1.6556750000000005, 1.6641028999999998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4495, 0.20049999999999996, 0.7231], "xyz": [1.3597890000000001, 3.074825, 5.393602899999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7995, 0.5505, 0.27690000000000003], "xyz": [1.359788999999999, 6.386175000000001, 2.0653971000000007], "label": "C"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.84657, 0.15342999999999996, 1.0], "xyz": [3.78523754, 4.7305, 7.4590000000000005], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.65343, 0.34657, 0.5], "xyz": [1.6757624599999994, 4.7305, 3.7295000000000003], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.15342999999999996, 0.84657, 1.0], "xyz": [-3.7852375400000007, 4.7305, 7.459], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.34657000000000004, 0.65343, 0.5], "xyz": [-1.6757624599999998, 4.7305, 3.7295], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.27980999999999995, 0.2798099999999999, 0.9887], "xyz": [1.3454467762130665e-16, 2.6472824099999994, 7.3747133], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.72019, 0.72019, 0.0113], "xyz": [-6.384749084986652e-16, 6.81371759, 0.08428670000000041], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.77981, 0.7798099999999999, 0.5113], "xyz": [-8.749992730372466e-17, 7.37778241, 3.8137867], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.22019000000000005, 0.22019000000000005, 0.4887], "xyz": [-2.7548749059747026e-16, 2.0832175900000007, 3.6452133], "label": "Mg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {Michael W\\\"{o}rle and Reinhard Nesper},\n    title = \"  MgB$_2$C$_2$, a new graphite-related refractory compound\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"216\",\n    year = \"1994\",\n    page_first = \"75\",\n    page_last = \"83\",\n    pages = \"75--83\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.485891"}}}, "tags": {"pearson": "oC80", "aflow": "A2B2C_oC80_64_efg_efg_df", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.6445000000000007, -2.8483575530470193, -0.0], [1.6444999999999994, -2.8483575530470193, -0.0], [-4.440892098500626e-16, -1.8989050353646795, 3.7603333333333335]], "a": 3.289000000000001, "b": 3.289, "c": 4.21259386970915, "alpha": 67.02203693805086, "beta": 67.02203693805086, "gamma": 59.99999999999999, "volume": 35.22773519914405}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.9457, 0.9457000000000001, 0.16290000000000004], "xyz": [-1.0790169646668347e-15, -5.696715106094039, 0.6125583000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.05429999999999957, 0.05430000000000035, 0.8371000000000004], "xyz": [8.378765237182503e-16, -1.8989050353646801, 3.147775033333335], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. J. Meier and R. B. Helmholdt\",\n    title = \"  Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n    journal = \" Physical Review B\",\n    volume = \"29\",\n    year = \"1984\",\n    page_first = \"1387\",\n    page_last = \"1393\",\n    pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.502409"}}}, "tags": {"pearson": "hR2", "aflow": "A_hR2_166_c", "strukturbericht": "None", "mineral": "beta oxygen"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.34, 0.0, 2.0451601545760798e-16], [-2.0451601545760798e-16, 3.34, 2.0451601545760798e-16], [0.0, 0.0, 3.34]], "a": 3.34, "b": 3.34, "c": 3.34, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 37.259704}, "sites": [{"species": [{"element": "Po", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Po"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"William H. Beamer and Charles R. Maxwell\",\n    title = \"  The Crystal Structure of Polonium\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"14\",\n    year = \"1946\",\n    page_first = \"569\",\n    page_last = \"569\",\n    pages = \"569--569\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.514345"}}}, "tags": {"pearson": "cP1", "aflow": "A_cP1_221_a", "strukturbericht": "A_h", "mineral": "alpha Po"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.8039047351440513e-16, 2.946, 1.8039047351440513e-16], [-0.0, -0.0, 4.053], [5.495, -0.0, 3.364717080657353e-16]], "a": 2.946, "b": 4.053, "c": 5.495, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 65.61105831}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.25, 0.125, 0.8200000000000001], "xyz": [4.5059000000000005, 0.7365, 0.5066250000000002], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.25, 0.375, 0.31999999999999995], "xyz": [1.7583999999999997, 0.7365, 1.519875], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75, 0.875, 0.18], "xyz": [0.9890999999999999, 2.2095000000000002, 3.5463750000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75, 0.625, 0.6799999999999999], "xyz": [3.7365999999999997, 2.2095000000000002, 2.5331250000000005], "label": "Fe"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.69, 0.125], "xyz": [0.686875, 0.7365, 2.79657], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.81, 0.625], "xyz": [3.434375, 0.7365, 3.2829300000000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.31000000000000005, 0.875], "xyz": [4.8081249999999995, 2.2095000000000002, 1.2564300000000006], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.18999999999999995, 0.37499999999999994], "xyz": [2.0606249999999995, 2.2095000000000002, 0.77007], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Sterling B. Hendricks and Peter R. Kosting\",\n    title = \"  The Crystal Structure of Fe$_2$P, Fe$_2$N, Fe$_3$N and FeB\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"511\",\n    page_last = \"533\",\n    pages = \"511--533\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.523317"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_62_c_c", "strukturbericht": "B27", "mineral": "Iron Boride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.725, -4.725, 0.0], [-4.725, 0.0, -4.725], [0.0, -4.725, -4.725]], "a": 6.682159082212873, "b": 6.682159082212873, "c": 6.682159082212873, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 210.97715624999995}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-4.725, -4.725, -4.725], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 1.1105901618687353e-19, 0.5], "xyz": [-5.247538514829774e-19, -2.3625, -2.3625], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5, 0.5, 1.1105901618687353e-19], "xyz": [-4.725, -2.3625, -2.3625], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5, 0.9999999999999999, 3.162538573172067e-16], "xyz": [-7.087499999999999, -2.362500000000001, -4.7250000000000005], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.5, 0.5], "xyz": [-2.3625000000000007, -2.3625000000000007, -4.725], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.5, 1.1105901618687353e-19], "xyz": [-2.3625, -5.247538514829774e-19, -2.3625], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5, 1.1105901618687353e-19, 0.5], "xyz": [-2.3625, -4.725, -2.3625], "label": "Ca"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ge"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {O. Helleis and H. Kandler and E. Leicht and W. Quiring and E. W\\\"{o}lfel},\n    title = \"  Die Kristallstrukturen der intermetallischen Phasen Ca$_{33}$Ge, Ca$_7$Ge, Ca$_3$Pb und Ca$_5$Pb$_3$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"320\",\n    year = \"1963\",\n    page_first = \"86\",\n    page_last = \"100\",\n    pages = \"86--100\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.585957"}}}, "tags": {"pearson": "cF32", "aflow": "A7B_cF32_225_bd_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-10.914, 0.0, 0.0], [-6.682897582947106e-16, 10.914, 6.682897582947106e-16], [5.457, -5.457, -9.6805]], "a": 10.914, "b": 10.914, "c": 12.380217213361, "alpha": 116.1539055417117, "beta": 116.1539055417117, "gamma": 90.0, "volume": 1153.096590978}, "sites": [{"species": [{"element": "P", "occu": 1.0}], "abc": [0.7124999999999999, 0.75, 0.4999999999999999], "xyz": [-5.047725, 5.457, -4.840249999999998], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.7875000000000001, 0.25, 0.5000000000000002], "xyz": [-5.866274999999999, -1.2116974090758958e-15, -4.840250000000002], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.75, 0.2124999999999999, 0.0], "xyz": [-8.1855, 2.319224999999999, 1.4201157363762595e-16], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.25, 0.2875000000000001, 3.6379670505802725e-33], "xyz": [-2.7285, 3.137775000000001, 1.9213330550972933e-16], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.2875000000000002, 0.25, 0.5000000000000002], "xyz": [-0.40927500000000105, -1.2116974090758958e-15, -4.840250000000002], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.21250000000000002, 0.7499999999999999, 0.4999999999999998], "xyz": [0.40927499999999795, 5.457000000000001, -4.8402499999999975], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.25, 0.7875000000000001, 1.0], "xyz": [2.7284999999999995, 3.1377750000000004, -9.6805], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.75, 0.7125, 1.0], "xyz": [-2.7284999999999995, 2.3192250000000003, -9.6805], "label": "P"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.625, 0.8749999999999999, 0.2499999999999999], "xyz": [-5.457000000000002, 8.185499999999998, -2.4201249999999983], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.875, 0.625, 0.75], "xyz": [-5.457, 2.7285000000000004, -7.260375], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.1250000000000001, 0.3749999999999999, 0.24999999999999967], "xyz": [-3.1498137431640315e-15, 2.728500000000001, -2.4201249999999965], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.3750000000000001, 0.125, 0.75], "xyz": [-1.5543122344752192e-15, -2.7285, -7.260375], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.875, 0.125, 0.75], "xyz": [-5.457, -2.7285, -7.260375], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.625, 0.375, 0.25], "xyz": [-5.457, 2.7284999999999995, -2.4201249999999996], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.1250000000000001, 0.8749999999999999, 0.24999999999999978], "xyz": [-2.9880542484761465e-15, 8.1855, -2.4201249999999974], "label": "Pr"}, {"species": [{"element": "Pr", "occu": 1.0}], "abc": [0.375, 0.625, 0.75], "xyz": [2.220446049250313e-16, 2.7285000000000004, -7.260375], "label": "Pr"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8385, 0.4063999999999999, 0.1734], "xyz": [-8.2051452, 3.4892057999999984, -1.6785986999999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.16510000000000002, 0.0935999999999999, 0.8265999999999998], "xyz": [2.7088547999999983, -3.4892057999999997, -8.001901299999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6615, 0.23299999999999987, 0.8266], "xyz": [-2.7088547999999997, -1.9677942000000015, -8.0019013], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3349000000000001, 0.267, 0.1734], "xyz": [-2.708854800000001, 1.9677942000000002, -1.6785986999999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7330000000000003, 0.6651000000000001, 0.32660000000000033], "xyz": [-6.217705800000003, 5.476645199999999, -3.161651300000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9064000000000002, 0.8349000000000003, 0.6734000000000003], "xyz": [-6.217705800000001, 5.437354800000001, -6.518848700000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7669999999999999, 0.3385, 0.6733999999999998], "xyz": [-4.6962942, 0.019645200000001466, -6.518848699999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5936, 0.16149999999999987, 0.3265999999999999], "xyz": [-4.6962942000000005, -0.019645200000000758, -3.161651299999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1615000000000001, 0.5936, 0.8266], "xyz": [2.748145199999999, 1.9677941999999997, -8.0019013], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8349, 0.9063999999999999, 0.1734], "xyz": [-8.1658548, 8.9462058, -1.6785986999999993], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.33850000000000013, 0.7670000000000001, 0.1734], "xyz": [-2.748145200000002, 7.424794200000001, -1.6785986999999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6651, 0.733, 0.8266], "xyz": [-2.748145200000001, 3.4892058, -8.0019013], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2669999999999999, 0.33489999999999986, 0.6733999999999998], "xyz": [0.7607057999999994, -0.01964520000000037, -6.518848699999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.09360000000000002, 0.1650999999999999, 0.3265999999999998], "xyz": [0.7607057999999985, 0.019645200000000352, -3.1616512999999977], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.23300000000000032, 0.6615000000000002, 0.3266000000000002], "xyz": [-0.7607058000000025, 5.437354800000001, -3.1616513000000017], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4064000000000002, 0.8385000000000002, 0.6734000000000002], "xyz": [-0.7607058000000017, 5.476645200000001, -6.518848700000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9052, 0.10920000000000019, 0.995], "xyz": [-4.4496378, -4.237906199999998, -9.6320975], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4101999999999999, 0.3907999999999998, 0.004999999999999782], "xyz": [-4.4496378, 4.2379061999999985, -0.048402499999997635], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5948, 0.11419999999999997, 0.004999999999999782], "xyz": [-6.464362200000001, 1.2190938000000007, -0.04840249999999782], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.08980000000000021, 0.38580000000000003, 0.9950000000000001], "xyz": [4.449637799999998, -1.2190938000000002, -9.6320975], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6142000000000001, 0.9101999999999999, 0.5049999999999998], "xyz": [-3.9475938000000026, 7.178137800000001, -4.888652499999997], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6092, 0.5897999999999999, 0.4949999999999999], "xyz": [-3.9475938, 3.735862199999999, -4.7918474999999985], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8858, 0.4052000000000002, 0.4950000000000001], "xyz": [-6.966406199999999, 1.7211378000000017, -4.791847500000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8908, 0.0948000000000001, 0.5050000000000001], "xyz": [-6.966406199999999, -1.7211377999999995, -4.888652500000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0948, 0.8907999999999997, 0.004999999999999782], "xyz": [-1.0073622000000018, 9.694906199999997, -0.0484024999999973], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5898000000000001, 0.6092, 0.995], "xyz": [-1.007362200000001, 1.2190937999999996, -9.6320975], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4052, 0.8857999999999999, 0.9949999999999999], "xyz": [1.0073621999999987, 4.2379062, -9.632097499999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9101999999999999, 0.6141999999999999, 0.004999999999999782], "xyz": [-9.9066378, 6.676093799999999, -0.04840249999999748], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.38580000000000003, 0.0898000000000001, 0.495], "xyz": [-1.5094062000000004, -1.7211377999999988, -4.7918475], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.39080000000000004, 0.4102000000000001, 0.5050000000000001], "xyz": [-1.5094061999999997, 1.7211378000000008, -4.888652500000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.11420000000000019, 0.5948, 0.5050000000000001], "xyz": [1.5094061999999981, 3.7358621999999997, -4.888652500000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.10920000000000007, 0.9052, 0.4949999999999999], "xyz": [1.5094061999999977, 7.1781378, -4.7918474999999985], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {C. Wibbelmann and W. Brockner and B. Eisenmann and H. Sch\\\"{a}fer},\n    title = \"  Kristallstruktur und Schwingungsspektrum des Praseodym-ortho-Thiophosphates PrPS$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Naturforschung},\n    volume = \"39a\",\n    year = \"1983\",\n    page_first = \"190\",\n    page_last = \"194\",\n    pages = \"190--194\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.633226"}}}, "tags": {"pearson": "tI96", "aflow": "ABC4_tI96_142_e_ab_2g", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.21475, -4.21475, 4.2147499999999996], [-4.21475, 4.21475, -4.21475], [4.21475, -4.21475, -4.21475]], "a": 7.300161141200926, "b": 7.300161141200927, "c": 7.300161141200927, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 299.48525798618766}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6664, 0.6664, 0.6664], "xyz": [-2.8087094, -2.8087094, -2.808709400000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [1.0, 0.0, 0.3335999999999999], "xyz": [-2.8087094000000006, -5.6207906, 2.8087093999999997], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.33360000000000023, 0.9999999999999999], "xyz": [2.8087093999999984, -2.8087093999999992, -5.6207906], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.3336000000000001, 1.0, 1.0], "xyz": [-1.4060406000000008, -1.4060406000000008, -7.0234594], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.35240000000000005, 0.3523999999999999, 0.9999999999999998], "xyz": [1.2441941999999995, -4.21475, -4.2147499999999996], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6476, 0.6476, 2.785025556555874e-17], "xyz": [-5.4589442, -2.069572339891135e-16, -4.718957051508266e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [1.0, 0.35239999999999994, 0.35239999999999994], "xyz": [-4.21475, -4.21475, 1.2441942], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [1.0301407001985886e-34, 0.6476, 0.6476000000000001], "xyz": [3.783558799597131e-16, -3.783558799597131e-16, -5.4589442], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.35240000000000005, 1.388725580280744e-16, 0.35240000000000005], "xyz": [-5.765584454309191e-16, -2.9705558, -9.777537890443e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6476000000000001, 1.388725580280744e-16, 0.6476000000000001], "xyz": [-5.098225397404121e-16, -5.4589442, -8.224450898097757e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.7516, 0.2516000000000001, 0.5], "xyz": [-2.1208622000000004, -4.21475, -8.881784197001252e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.24839999999999984, 0.7483999999999998, 0.4999999999999999], "xyz": [-2.0938877999999996, 4.679312493038879e-16, -4.21475], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.7516, 0.25160000000000005], "xyz": [-4.21475, 9.99368587883964e-17, -2.1208622000000013], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.24839999999999982, 0.7483999999999997], "xyz": [-1.6979182504428548e-16, -4.21475, -2.0938877999999987], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.25160000000000016, 0.5000000000000002, 0.7516], "xyz": [-1.6542490932636156e-15, -2.1208622000000004, -4.214750000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.7484, 0.5, 0.24839999999999993], "xyz": [-4.214750000000001, -2.0938877999999996, -6.490878612375183e-16], "label": "Ga"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.33100000000000007, 0.33100000000000007, 0.33099999999999985], "xyz": [-1.3950822500000013, -1.3950822499999995, -1.3950822499999997], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.0, 0.6689999999999999], "xyz": [-1.3950822500000004, -7.03441775, 1.3950822499999995], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.669, 0.9999999999999999], "xyz": [1.3950822499999997, -1.3950822499999997, -7.03441775], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.669, 1.0, 1.0], "xyz": [-2.8196677500000007, -2.8196677500000003, -5.609832250000001], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Liang Jingkui and Xie Sishen\",\n    title = \"  The Structure of NiGa$_4$ Crystal -- A New Vacancy Controlled $\\gamma$-Brass Phase\",\n    journal = \" Scientia Sinica, Series A: Mathematical, Physical, Astronomical and Technical Sciences, English Edition\",\n    volume = \"26\",\n    year = \"1983\",\n    page_first = \"1305\",\n    page_last = \"1313\",\n    pages = \"1305--1313\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.660249"}}}, "tags": {"pearson": "cI40", "aflow": "A4B_cI40_197_cde_c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.3936480574296878e-16, -2.276, -3.081], [1.3936480574296878e-16, -2.276, 3.081], [-3.875, 0.0, -2.372753173347997e-16]], "a": 3.8305008810859187, "b": 3.8305008810859187, "c": 3.875, "alpha": 90.0, "beta": 90.0, "gamma": 107.09186443274955, "volume": 54.345758999999994}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.5535999999999999, 0.13640000000000008, 0.5], "xyz": [-1.9375, -1.5704399999999998, -1.2853931999999997], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8635999999999999, 0.44640000000000013, 0.5], "xyz": [-1.9374999999999998, -2.98156, -1.2853931999999997], "label": "C"}, {"species": [{"element": "Ce", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ce"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.3856000000000003, 0.6143999999999997, 0.5], "xyz": [-1.9374999999999998, -2.276, 0.7049327999999981], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"O. Yi. Bodak and Je. P. Marusin\",\n    title = \"  The Crystal Structure of RNiC$_2$ Compounds (R=Ce,La,Pr)\",\n    journal = \" Dopovidi Akademii Nauk Ukrains'koj RSR Seriya A, Fiziko-Tekhnichni ta Matematichni Nauki\",\n    volume = \"12\",\n    year = \"1979\",\n    page_first = \"1048\",\n    page_last = \"1050\",\n    pages = \"1048--1050\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.675558"}}}, "tags": {"pearson": "oC8", "aflow": "A2BC_oC8_38_e_a_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.83, 0.0, -3.4300000000000006], [5.83, 0.0, -3.4299999999999997], [6.839652373237968e-16, -11.17, 3.4299999999999993]], "a": 6.764155527484566, "b": 6.764155527484565, "c": 11.684767862478056, "alpha": 98.56040200723811, "beta": 98.56040200723811, "gamma": 119.06032073309046, "volume": 446.73074600000007}, "sites": [{"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.2500000000000001, 0.75, 0.5], "xyz": [2.9149999999999996, -5.585, -1.7150000000000005], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.73611, 0.98611, 0.7222200000000001], "xyz": [1.4575000000000005, -8.067197400000001, -3.4300000000000006], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.26388999999999996, 0.013889999999999956, 0.2777799999999999], "xyz": [-1.4574999999999998, -3.102802599999999, -2.733631987439366e-16], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.23611000000000004, 0.48611000000000015, 0.22222000000000008], "xyz": [1.457500000000001, -2.482197400000001, -1.7150000000000007], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.26388999999999996, 0.01388999999999994, 0.7777799999999999], "xyz": [-1.4574999999999996, -8.6878026, 1.7149999999999994], "label": "Ge"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7138900000000001, 0.7583300000000002, 0.8388800000000001], "xyz": [0.259085200000001, -9.370289600000001, -2.172356200000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9194499999999999, 0.8750099999999996, 0.16111999999999993], "xyz": [-0.25908520000000096, -1.7997103999999993, -5.602356199999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.00833000000000017, 0.46389000000000014, 0.33888000000000007], "xyz": [2.6559148, -3.785289600000001, -0.4573562000000009], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.12500999999999995, 0.6694499999999999, 0.66112], "xyz": [3.1740852, -7.3847104, -0.4573561999999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.044439999999999924, 0.35, 0.027779999999999916], "xyz": [1.7814148000000003, -0.31030259999999904, -1.2576437999999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3222200000000002, 0.016660000000000147, 0.9722200000000001], "xyz": [-1.7814147999999994, -10.859697400000002, 2.1723561999999985], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6000000000000001, 0.79444, 0.52778], "xyz": [1.1335852, -5.8953026, -2.972643800000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2666599999999998, 0.07221999999999996, 0.4722200000000001], "xyz": [-1.1335851999999986, -5.274697400000001, 0.4573562000000006], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5347200000000001, 0.6597200000000001, 0.75], "xyz": [0.7287500000000007, -8.3775, -1.5244292000000015], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.90972, 0.7847200000000001, 0.2500000000000001], "xyz": [-0.728749999999999, -2.7925000000000013, -4.954429200000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.90972, 0.2847200000000001, 0.2500000000000001], "xyz": [-3.6437499999999994, -2.7925000000000013, -3.2394292000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.034720000000000195, 0.6597200000000001, 0.75], "xyz": [3.64375, -8.3775, 0.19057079999999849], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  The Crystal Structure of Germanium Disulphide\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"4\",\n    year = \"1936\",\n    page_first = \"618\",\n    page_last = \"619\",\n    pages = \"618--619\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.705375"}}}, "tags": {"pearson": "oF72", "aflow": "AB2_oF72_43_ab_3b", "strukturbericht": "C44", "mineral": "Germanium disuphide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.8560686424521196, 0.0, -0.39824314131157007], [2.514322343329431e-16, -4.1062, -2.514322343329431e-16], [0.0, 0.0, 4.6674]], "a": 2.8837, "b": 4.1062, "c": 4.6674, "alpha": 90.0, "beta": 97.93799999999999, "gamma": 90.0, "volume": 54.73734917694924}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.4112999999999999, 0.75, 0.7184], "xyz": [-1.1747010326405563, -3.07965, 3.189262755978551], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5887, 0.2500000000000001, 0.2815999999999999], "xyz": [-1.6813676098115629, -1.0265500000000005, 1.079894102709878], "label": "Ti"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.9613, 0.75, 0.8251999999999999], "xyz": [-2.745538785989223, -3.07965, 3.468707348257187], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.038699999999999735, 0.2500000000000001, 0.17479999999999993], "xyz": [-0.1105298564628962, -1.0265500000000005, 0.8004495104312419], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Sitepu and W. W. Schmal and J. K. Stalick\",\n    title = \"  Correction of intensities for preferred orientation in neutron-diffraction data of NiTi shape-memory alloy using the generalized spherical-harmonic description\",\n    journal = \" Applied Physics A\",\n    volume = \"74\",\n    year = \"2002\",\n    page_first = \"S1719\",\n    page_last = \"S1721\",\n    pages = \"S1719--S1721\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.712804"}}}, "tags": {"pearson": "mP4", "aflow": "AB_mP4_11_e_e", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5650000000000008, -2.7106595138452936, -0.0], [1.564999999999999, -2.7106595138452936, -0.0], [-6.661338147750939e-16, -1.807106342563529, 4.993333333333334]], "a": 3.130000000000001, "b": 3.1300000000000003, "c": 5.310274108848914, "alpha": 72.85974853264332, "beta": 72.85974853264332, "gamma": 59.999999999999986, "volume": 42.365258963156606}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.4999999999999998, 0.5000000000000004, 0.49999999999999956], "xyz": [-1.9317880628477736e-16, -3.6142126851270575, 2.496666666666665], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. H. Johansson and J. O. Linde\",\n    title = {  Gitterstruktur und elektrisches Leitverm\\\"{o}gen der Mischkristallreihen Au-Cu, Pd-Cu und Pt-Cu},\n    journal = \" Annalen der Physik\",\n    volume = \"387\",\n    year = \"1927\",\n    page_first = \"449\",\n    page_last = \"478\",\n    pages = \"449--478\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.727412"}}}, "tags": {"pearson": "hR2", "aflow": "AB_hR2_166_a_b", "strukturbericht": "L1_1", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.5435, -5.5435, 0.0], [-5.5435, 0.0, -5.5435], [0.0, -5.5435, -5.5435]], "a": 7.839692883015252, "b": 7.839692883015252, "c": 7.839692883015252, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 340.70785887575}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 4.300239461092708e-18, 0.49999999999999994], "xyz": [-2.3838377452567426e-17, -2.7717499999999995, -2.7717499999999995], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.49999999999999994, 3.205581507672162e-17], "xyz": [-2.7717499999999995, -1.777014108778063e-16, -2.7717499999999995], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5, 3.3199223938796743e-17, 5.635297003651587e-34], "xyz": [-2.77175, -2.77175, -1.8403989790471974e-16], "label": "C"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4999999999999998, 0.49999999999999994, 0.5000000000000001], "xyz": [-5.543499999999998, -5.543499999999999, -5.5435], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4999999999999998, 0.5000000000000002, 2.574215387868645e-17], "xyz": [-5.5435, -2.7717499999999986, -2.7717500000000013], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4999999999999998, 0.0, 0.5000000000000001], "xyz": [-2.7717499999999986, -5.543499999999999, -2.7717500000000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-2.77175, -2.77175, -5.5435], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.2953, 0.2953000000000001, 0.2953000000000002], "xyz": [-3.2739911000000004, -3.273991100000001, -3.2739911000000017], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.2953000000000001, 0.29530000000000006, 0.6140999999999999], "xyz": [-3.273991100000001, -5.0412589, -5.0412589], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.2952999999999999, 0.6141000000000001, 0.2953000000000002], "xyz": [-5.0412589, -3.2739911000000004, -5.041258900000002], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6140999999999999, 0.2953000000000002, 0.2953000000000001], "xyz": [-5.0412589, -5.0412589, -3.2739911000000013], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7046999999999999, 0.7047000000000003, 0.7047], "xyz": [-7.813008900000002, -7.813008899999999, -7.813008900000002], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7046999999999999, 0.7046999999999999, 0.3859000000000003], "xyz": [-7.813008899999999, -6.045741100000001, -6.045741100000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7047000000000001, 0.3859000000000002, 0.7047], "xyz": [-6.045741100000002, -7.8130089, -6.045741100000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.38590000000000035, 0.7047000000000002, 0.7047000000000001], "xyz": [-6.0457411000000025, -6.0457411000000025, -7.813008900000002], "label": "Fe"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.677, 0.677, 0.07299999999999988], "xyz": [-7.505899, -4.1576249999999995, -4.1576249999999995], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.07299999999999973, 0.07300000000000012, 0.6770000000000004], "xyz": [-0.8093509999999992, -4.157625, -4.157625000000003], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.07299999999999951, 0.6770000000000002, 0.6770000000000002], "xyz": [-4.157624999999998, -4.157624999999998, -7.505899000000001], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.677, 0.07300000000000005, 0.0729999999999999], "xyz": [-4.157625, -4.1576249999999995, -0.8093509999999997], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.677, 0.07299999999999983, 0.6770000000000002], "xyz": [-4.1576249999999995, -7.505899000000001, -4.1576249999999995], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.07299999999999984, 0.6770000000000002, 0.07299999999999997], "xyz": [-4.157625, -0.8093509999999989, -4.157625], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.3230000000000002, 0.9270000000000002, 0.32299999999999984], "xyz": [-6.929375000000002, -3.5811010000000003, -6.929375], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.927, 0.3229999999999999, 0.9270000000000002], "xyz": [-6.929374999999999, -10.277649, -6.929375], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.32299999999999995, 0.3229999999999999, 0.9270000000000003], "xyz": [-3.581100999999999, -6.929375000000001, -6.929375000000001], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.927, 0.927, 0.32299999999999995], "xyz": [-10.277649, -6.929374999999999, -6.929374999999999], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.927, 0.32299999999999995, 0.323], "xyz": [-6.929374999999999, -6.929375, -3.581101], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.32299999999999995, 0.9269999999999999, 0.9269999999999999], "xyz": [-6.929374999999999, -6.929374999999999, -10.277648999999998], "label": "W"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Qi-Bin Yang and Sten Andersson\",\n    title = \"  Application of coincidence site lattices for crystal structure description. Part I: $\\Sigma = 3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"43\",\n    year = \"1987\",\n    page_first = \"1\",\n    page_last = \"14\",\n    pages = \"1--14\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.836823"}}}, "tags": {"pearson": "cF112", "aflow": "AB3C3_cF112_227_c_de_f", "strukturbericht": "E9_3", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.966630982438277e-16, 6.478, 0.0], [6.478, 0.0, 3.966630982438277e-16], [1.9833154912191385e-16, -3.239, -6.0775]], "a": 6.478, "b": 6.478, "c": 6.886735601865372, "alpha": 90.0, "beta": 118.05535808009687, "gamma": 90.0, "volume": 255.03915150999998}, "sites": [{"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.9899999999999999, 1.1102230246251565e-16, 0.9799999999999999], "xyz": [5.208709262302626e-16, 3.2389999999999994, -5.955949999999999], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.4900000000000001, 0.5, 0.9800000000000002], "xyz": [3.239, -5.770495192791711e-17, -5.9559500000000005], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.762, 1.1102230246251565e-16, 0.5239999999999999], "xyz": [5.208709262302625e-16, 3.2390000000000003, -3.1846099999999993], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.26200000000000023, 0.5, 0.524], "xyz": [3.239, 1.5154668631112145e-15, -3.1846099999999997], "label": "Pd"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.03300000000000036, 0.3420000000000001, 0.75], "xyz": [2.2154760000000002, -2.2154759999999976, -4.5581249999999995], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.7170000000000001, 0.6579999999999998, 0.7499999999999999], "xyz": [4.262523999999998, 2.2154760000000007, -4.558124999999999], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.21699999999999986, 0.8420000000000001, 0.7499999999999998], "xyz": [5.4544760000000005, -1.023524, -4.558124999999998], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.5330000000000001, 0.15799999999999992, 0.75], "xyz": [1.0235239999999994, 1.0235240000000008, -4.5581249999999995], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.375, 0.2500000000000001, 0.24999999999999997], "xyz": [1.6195000000000006, 1.6194999999999997, -1.5193749999999997], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.875, 0.75, 0.24999999999999997], "xyz": [4.858499999999999, 4.858499999999999, -1.5193749999999995], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.375, 0.7499999999999999, 0.24999999999999992], "xyz": [4.858499999999999, 1.6195, -1.519374999999999], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.8750000000000001, 0.2500000000000001, 0.25000000000000006], "xyz": [1.6195000000000004, 4.8585, -1.5193750000000001], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. Schubert and H. Pfisterer\",\n    title = {  Zur Kristallchemie der B-Metall-reichsten Phasen in Legierungen von \\\"{U}\"bergangsmetallen der Eisen- und Platintriaden mit Elementen der vierten Nebengruppe},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"41\",\n    year = \"1950\",\n    page_first = \"433\",\n    page_last = \"441\",\n    pages = \"433--441\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.855532"}}}, "tags": {"pearson": "oC24", "aflow": "AB2_oC24_41_2a_2b", "strukturbericht": "C_e", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.74, -5.74, 0.0], [-5.74, 0.0, -5.74], [0.0, -5.74, -5.74]], "a": 8.117585848021566, "b": 8.117585848021566, "c": 8.117585848021566, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 378.238448}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.75, 0.7499999999999999, 0.7499999999999999], "xyz": [-8.61, -8.61, -8.61], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.25, 0.24999999999999997, 0.25], "xyz": [-2.87, -2.87, -2.87], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 1.254411789308508e-16, 0.49999999999999983], "xyz": [-7.200323670630836e-16, -2.869999999999999, -2.8699999999999997], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.5000000000000001, 0.9999999999999997], "xyz": [-5.740000000000001, -8.609999999999998, -8.61], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4999999999999998, 0.9999999999999999, 8.434890416792816e-17], "xyz": [-8.609999999999998, -2.869999999999999, -5.74], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.49999999999999994, 0.5], "xyz": [-2.8700000000000006, -2.8700000000000006, -5.74], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9999999999999998, 0.49999999999999983, 5.900187423420601e-17], "xyz": [-8.609999999999998, -5.739999999999999, -2.8699999999999997], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.9999999999999998, 0.5], "xyz": [-8.61, -5.74, -8.61], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.1250000000000001, 0.12499999999999992, 0.12499999999999988], "xyz": [-1.4350000000000003, -1.435, -1.434999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.1250000000000001, 0.125, 0.6249999999999999], "xyz": [-1.4350000000000007, -4.305000000000001, -4.305], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.1250000000000001, 0.6249999999999999, 0.12499999999999994], "xyz": [-4.305000000000001, -1.4350000000000005, -4.304999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.625, 0.12499999999999994, 0.125], "xyz": [-4.305, -4.305000000000001, -1.4349999999999996], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.875, 0.875, 0.8749999999999999], "xyz": [-10.045, -10.045, -10.045], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.875, 0.8749999999999999, 0.3750000000000001], "xyz": [-10.045, -7.175000000000001, -7.175000000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.875, 0.3750000000000001, 0.8749999999999999], "xyz": [-7.175000000000001, -10.045, -7.175000000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.375, 0.8749999999999998, 0.8750000000000001], "xyz": [-7.174999999999999, -7.175000000000001, -10.045], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.3749999999999998, 0.3749999999999999, 0.37499999999999994], "xyz": [-4.304999999999999, -4.304999999999999, -4.304999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.375, 0.37499999999999994, 0.8749999999999999], "xyz": [-4.305, -7.175, -7.175], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.3750000000000002, 0.8749999999999999, 0.37499999999999994], "xyz": [-7.175000000000001, -4.305000000000001, -7.175], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.8750000000000004, 0.37499999999999983, 0.3749999999999999], "xyz": [-7.175000000000002, -7.1750000000000025, -4.304999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6250000000000002, 0.6249999999999999, 0.6249999999999998], "xyz": [-7.175000000000001, -7.175, -7.174999999999998], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.625, 0.625, 0.12499999999999989], "xyz": [-7.175000000000001, -4.305, -4.305], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6250000000000004, 0.12499999999999992, 0.6249999999999998], "xyz": [-4.305000000000002, -7.175000000000002, -4.304999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.125, 0.625, 0.625], "xyz": [-4.305, -4.305, -7.175000000000001], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.49999999999999994, 0.5], "xyz": [-5.74, -5.74, -5.74], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7499999999999998, 0.7499999999999999, 0.2500000000000001], "xyz": [-8.609999999999998, -5.739999999999999, -5.74], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.24999999999999994, 0.7499999999999999], "xyz": [-2.8699999999999997, -5.739999999999999, -5.739999999999999], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.2500000000000002, 0.7499999999999999, 0.7499999999999998], "xyz": [-5.740000000000001, -5.74, -8.61], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7499999999999998, 0.2500000000000001, 0.2500000000000001], "xyz": [-5.739999999999999, -5.739999999999999, -2.8700000000000014], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.2500000000000001, 0.7499999999999999], "xyz": [-5.74, -8.61, -5.74], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.24999999999999978, 0.7499999999999999, 0.25000000000000006], "xyz": [-5.739999999999998, -2.869999999999999, -5.74], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cF128 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.989724"}}}, "tags": {"pearson": "cF128", "aflow": "A9B16C7_cF128_225_acd_2f_be", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.4883], [5.2857, -0.0, 3.236557793126583e-16], [-3.5928075469985475e-16, 5.8675, 3.5928075469985475e-16]], "a": 3.4883, "b": 5.2857, "c": 5.8675, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 108.18559464142501}, "sites": [{"species": [{"element": "Co", "occu": 1.0}], "abc": [0.25, 0.0020000000000000005, 0.2003], "xyz": [0.010571399999999932, 1.17526025, 0.8720750000000002], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.7500000000000001, 0.9980000000000001, 0.7997000000000001], "xyz": [5.275128600000001, 4.692239750000001, 2.6162250000000014], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.75, 0.498, 0.7003], "xyz": [2.6322786, 4.10901025, 2.6162250000000005], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.25, 0.502, 0.29969999999999997], "xyz": [2.6534214, 1.7584897499999996, 0.8720750000000003], "label": "Co"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.2506, 0.19959999999999997, 0.5867], "xyz": [1.0550257199999997, 3.4424622499999997, 0.8741679800000003], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.7506, 0.8004000000000001, 0.41330000000000006], "xyz": [4.230674280000001, 2.42503775, 2.618317980000001], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.7505999999999999, 0.30040000000000006, 0.0867], "xyz": [1.5878242800000004, 0.50871225, 2.61831798], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.2506, 0.6996000000000001, 0.9133], "xyz": [3.6978757200000003, 5.358787749999999, 0.8741679800000005], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. S. Lyman and C. T. Prewitt\",\n    title = \"  Room- and high-pressure crystal chemistry of CoAs and FeAs\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"40\",\n    year = \"1984\",\n    page_first = \"14\",\n    page_last = \"20\",\n    pages = \"14--20\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:10.998642"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_33_a_a", "strukturbericht": "None", "mineral": "Modderite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.3785000000000007, -4.119682845802576, -0.0], [2.378499999999999, -4.119682845802576, -0.0], [-8.881784197001252e-16, -2.7464552305350503, 8.613333333333333]], "a": 4.757000000000001, "b": 4.757000000000001, "c": 9.04060437384827, "alpha": 74.7464602969766, "beta": 74.7464602969766, "gamma": 59.999999999999986, "volume": 168.79834690898562}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.91, 0.40998999999999985, 0.7700100000000001], "xyz": [-1.189273785000002, -7.552738151695236, 6.6323528000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.91, 0.9099999999999998, 0.7700100000000001], "xyz": [-2.648004038263707e-15, -9.612620771424982, 6.6323528000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4099900000000001, 0.9100000000000001, 0.7700099999999996], "xyz": [1.1892737849999981, -7.552738151695236, 6.632352799999997], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0900000000000003, 0.5900100000000001, 0.22998999999999947], "xyz": [1.1892737849999988, -3.4330827704449662, 1.9809805333333288], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0900000000000003, 0.09000000000000019, 0.22998999999999947], "xyz": [-6.271538843805044e-16, -1.3732001507152205, 1.9809805333333288], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5900100000000004, 0.08999999999999986, 0.22999000000000014], "xyz": [-1.189273785000002, -3.4330827704449667, 1.9809805333333346], "label": "Fe"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.8330000000000001, 0.8330000000000001, 0.5009999999999998], "xyz": [-1.8772401411126793e-15, -8.239365691605151, 4.315279999999998], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.16700000000000026, 0.16700000000000004, 0.49899999999999967], "xyz": [-1.2448735375869544e-15, -2.7464552305350507, 4.29805333333333], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.6539999999999999, 0.654, 0.038000000000000034], "xyz": [-8.873111134732881e-16, -5.4929104610701005, 0.32730666666666697], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.3460000000000001, 0.3460000000000002, 0.9619999999999997], "xyz": [-1.2490910528129006e-15, -5.492910461070101, 8.286026666666665], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.552, 0.552, 0.3440000000000002], "xyz": [-1.2082050915296353e-15, -5.492910461070101, 2.9629866666666684], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.44799999999999995, 0.4480000000000002, 0.6559999999999999], "xyz": [-9.281970747565539e-16, -5.492910461070101, 5.650346666666666], "label": "W"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Arnfelt\",\n    title = \"  Crystal Structure of Fe$_7$W$_6$\",\n    journal = \" Jernkontorets Annaler\",\n    volume = \"119\",\n    year = \"1935\",\n    page_first = \"185\",\n    page_last = \"187\",\n    pages = \"185--187\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.026389"}}}, "tags": {"pearson": "hR13", "aflow": "A7B6_hR13_166_ah_3c", "strukturbericht": "D8_5", "mineral": "Frank-Kasper $\\mu$ Phase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -6.18], [3.9556091612459507e-16, -6.46, -3.9556091612459507e-16], [-7.43, 0.0, -4.549562858832417e-16]], "a": 6.18, "b": 6.46, "c": 7.43, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 296.626404}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5017, 0.8486, 1.0743445202350569e-33], "xyz": [3.356729934233314e-16, -5.481956, -3.1005060000000007], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0016999999999999238, 0.15139999999999987, 0.5], "xyz": [-3.715, -0.9780439999999991, -0.010505999999999816], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.013399999999999856, 0.6744999999999999, 0.7534], "xyz": [-5.5977619999999995, -4.357269999999999, -0.08281199999999972], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5134, 0.3255, 0.7465999999999999], "xyz": [-5.547237999999999, -2.10273, -3.172812], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.013399999999999967, 0.6744999999999999, 0.24660000000000004], "xyz": [-1.832238, -4.357269999999999, -0.08281200000000016], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5134000000000001, 0.3255, 0.25339999999999996], "xyz": [-1.8827619999999996, -2.10273, -3.1728120000000004], "label": "Cu"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [1.0, 0.17320000000000002, 1.6134627103693545e-33], "xyz": [6.851115067277987e-17, -1.118872, -6.18], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.4999999999999999, 0.8268, 0.5], "xyz": [-3.7149999999999994, -5.341127999999999, -3.09], "label": "As"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3545999999999999, 0.1773999999999999, 1.0], "xyz": [-7.43, -1.1460039999999994, -2.1914279999999997], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8546, 0.8226, 0.5], "xyz": [-3.7149999999999994, -5.313996, -5.281428], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8834, 0.8564, 5.422027149537415e-34], "xyz": [3.3875836856910325e-16, -5.532344, -5.4594119999999995], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.38339999999999996, 0.14359999999999995, 0.5], "xyz": [-3.715, -0.9276559999999997, -2.369412], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.38160000000000005, 0.6636, 0.7402000000000001], "xyz": [-5.4996860000000005, -4.286855999999999, -2.3582880000000013], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8816000000000002, 0.33640000000000003, 0.7597999999999999], "xyz": [-5.645313999999999, -2.173144, -5.448288000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.38160000000000005, 0.6636, 0.25980000000000003], "xyz": [-1.9303139999999999, -4.286855999999999, -2.358288000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8816000000000002, 0.33640000000000003, 0.24019999999999997], "xyz": [-1.7846859999999996, -2.173144, -5.448288000000001], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {G. Adiwidjaja and J. L{\\\"o}hn},\n    title = \"  Strukturverfeinerung von Enargit, Cu$_3$AsS$_4$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1878\",\n    page_last = \"1879\",\n    pages = \"1878--1879\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.036265"}}}, "tags": {"pearson": "oP16", "aflow": "AB3C4_oP16_31_a_ab_2ab", "strukturbericht": "H2_5", "mineral": "Enargite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5025000000000006, -2.6024063383722384, -3.6800636314377963e-16], [-1.5024999999999993, 2.6024063383722384, 1.8400318157188981e-16], [0.0, 0.0, -3.2537]], "a": 3.005000000000001, "b": 3.005, "c": 3.2537, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 25.444685757001064}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.5], "xyz": [-1.5025150250000001, -0.8674601047696182, -1.6268500000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.5], "xyz": [-1.502515025, 0.8674601047696185, -1.62685], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Ulrich Burkhardt and Vladimir Gurin and Frank Haarmann and Horst Borrmann and Walter Schnelle and Alexander Yaresko and Yuri Grin\",\n    title = \"  On the electronic and structural properties of aluminum diboride Al$_{0.9}$B$_2$\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"177\",\n    year = \"2004\",\n    page_first = \"389\",\n    page_last = \"394\",\n    pages = \"389--394\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.045766"}}}, "tags": {"pearson": "hP3", "aflow": "AB2_hP3_191_a_d", "strukturbericht": "C32", "mineral": "hexagonal omega structure"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.87, -2.87, 2.8699999999999997], [-2.87, 2.87, -2.87], [2.87, -2.87, -2.87]], "a": 4.970985817722678, "b": 4.970985817722678, "c": 4.970985817722678, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 94.559612}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5000000000000002, 0.5, 0.5000000000000001], "xyz": [-1.4350000000000007, -1.435000000000001, -1.4349999999999998], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 9.389991687803108e-18, 0.4999999999999999], "xyz": [1.4349999999999996, -1.4349999999999996, -1.4349999999999998], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.5000000000000001, 7.582929638444793e-17], "xyz": [-1.4350000000000005, 1.4349999999999998, -1.4350000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5000000000000002, 3.124629861857709e-17, 8.675744984983492e-17], "xyz": [-1.4350000000000005, -1.435000000000001, 1.4350000000000003], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5000000000000002, 1.833608758440154e-16], "xyz": [-2.87, 1.1102230246251565e-16, -1.3855583347321954e-15], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -2.87], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 1.0, 0.5000000000000001], "xyz": [-2.869999999999999, -3.1863400806741994e-16, -2.8700000000000006], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cI16 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.078556"}}}, "tags": {"pearson": "cI16", "aflow": "AB4C3_cI16_229_a_c_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.75984, 0.0, 0.0], [0.0, 0.0, -3.93032], [1.3799200000000003, -4.139755, 1.9651599999999998]], "a": 2.75984, "b": 3.93032, "c": 4.785771044672426, "alpha": 114.24413867325173, "beta": 106.75848499830221, "gamma": 90.0, "volume": 44.90414747571655}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mo"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.6466700000000001, 0.6466700000000001, 0.29334000000000016], "xyz": [-1.37992, -1.2143557317000007, -1.96516], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.3533299999999999, 0.3533299999999999, 0.7066599999999998], "xyz": [1.1741262824216388e-16, -2.925399268299999, -9.286681148523709e-17], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {K. Schubert and W. Burkhardt and P. Esslinger and E. G\\\"{u}nzel and H. G. Meissner and W. Schtt and J. Wegst and M. Wilkens},\n    title = \"  Einige strukturelle Ergebnisse an metallischen Phasen\",\n    journal = \" Naturwissenschaften\",\n    volume = \"43\",\n    year = \"1956\",\n    page_first = \"248\",\n    page_last = \"249\",\n    pages = \"248--249\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.090097"}}}, "tags": {"pearson": "oI6", "aflow": "AB2_oI6_71_a_g", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.94144983455957e-16, -8.07, -4.94144983455957e-16], [-9.296081947961854, 0.0, 0.5088815351118112], [0.0, 0.0, -12.85]], "a": 8.07, "b": 9.31, "c": 12.85, "alpha": 93.13333, "beta": 90.0, "gamma": 90.0, "volume": 963.9990499626703}, "sites": [{"species": [{"element": "Se", "occu": 1.0}], "abc": [0.815, 0.563, 0.916], "xyz": [-5.233694136702523, -6.57705, -11.48409969573205], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.31499999999999995, 0.43700000000000006, 0.5840000000000001], "xyz": [-4.06238781125933, -2.5420499999999997, -7.2820187691561395], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.18500000000000005, 0.43700000000000006, 0.08400000000000007], "xyz": [-4.062387811259331, -1.4929500000000004, -0.8570187691561395], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.685, 0.563, 0.41600000000000004], "xyz": [-5.233694136702523, -5.527950000000001, -5.059099695732051], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.727, 0.754, 0.02300000000000002], "xyz": [-7.009245788763238, -5.86689, 0.08814667747430505], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.22699999999999998, 0.246, 0.477], "xyz": [-2.2868361591986157, -1.8318899999999998, -6.004265142362494], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.27300000000000013, 0.246, 0.977], "xyz": [-2.2868361591986157, -2.203110000000001, -12.429265142362494], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.773, 0.754, 0.523], "xyz": [-7.009245788763238, -6.238110000000001, -6.336853322525695], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.898, 0.76, 0.17200000000000004], "xyz": [-7.065022280451009, -7.246860000000001, -1.8234500333150243], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.39800000000000013, 0.24, 0.32799999999999996], "xyz": [-2.2310596675108445, -3.211860000000001, -4.0926684315731645], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.10199999999999998, 0.24, 0.828], "xyz": [-2.231059667510845, -0.8231399999999999, -10.517668431573165], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.602, 0.76, 0.6720000000000002], "xyz": [-7.065022280451009, -4.85814, -8.248450033315025], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.08000000000000007, 0.95, 0.14800000000000002], "xyz": [-8.83127785056376, -0.6456000000000006, -1.4183625416437795], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.5800000000000001, 0.04999999999999993, 0.352], "xyz": [-0.4648040973980918, -4.680600000000001, -4.4977559232444095], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.92, 0.04999999999999993, 0.852], "xyz": [-0.46480409739809164, -7.4244, -10.92275592324441], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.42000000000000004, 0.95, 0.6480000000000001], "xyz": [-8.83127785056376, -3.3894000000000006, -7.843362541643781], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.33099999999999996, 0.843, 0.08999999999999997], "xyz": [-7.836597082131842, -2.6711699999999996, -0.7275128659007428], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.831, 0.15699999999999992, 0.41000000000000003], "xyz": [-1.45948486583001, -6.70617, -5.188605598987446], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.669, 0.15699999999999992, 0.91], "xyz": [-1.45948486583001, -5.39883, -11.613605598987446], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.16900000000000004, 0.843, 0.59], "xyz": [-7.836597082131843, -1.3638300000000003, -7.152512865900743], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.3400000000000001, 0.858, 0.91], "xyz": [-7.97603831135127, -2.7438000000000007, -11.256879642874067], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.8399999999999999, 0.1419999999999999, 0.59], "xyz": [-1.3200436366105819, -6.7787999999999995, -7.509238822014122], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.66, 0.1419999999999999, 0.08999999999999997], "xyz": [-1.320043636610582, -5.3262, -1.0842388220141228], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.16000000000000003, 0.858, 0.41000000000000003], "xyz": [-7.97603831135127, -1.2912000000000003, -4.831879642874067], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.254, 0.632, 0.84], "xyz": [-5.875123791111892, -2.04978, -10.472386869809334], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.754, 0.368, 0.66], "xyz": [-3.4209581568499616, -6.08478, -8.293731595078855], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.746, 0.368, 0.16000000000000014], "xyz": [-3.4209581568499616, -6.02022, -1.8687315950788557], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.246, 0.632, 0.33999999999999997], "xyz": [-5.875123791111892, -1.98522, -4.047386869809335], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.979, 0.6659999999999999, 0.79], "xyz": [-6.191190577342594, -7.90053, -9.812584897615535], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.479, 0.3340000000000001, 0.71], "xyz": [-3.1048913706192596, -3.86553, -8.953533567272654], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.02100000000000013, 0.3340000000000002, 0.20999999999999996], "xyz": [-3.104891370619261, -0.16947000000000106, -2.5285335672726545], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.521, 0.6659999999999999, 0.29000000000000015], "xyz": [-6.191190577342594, -4.204470000000001, -3.3875848976155356], "label": "Se"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. E. Marsh and L. Pauling and J. D. McCullough\",\n    title = \"  The Crystal Structure of $\\beta$ Selenium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"6\",\n    year = \"1953\",\n    page_first = \"71\",\n    page_last = \"75\",\n    pages = \"71--75\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.120091"}}}, "tags": {"pearson": "mP32", "aflow": "A_mP32_14_8e", "strukturbericht": "A_l", "mineral": "beta Selenium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.6271000000000013, -4.5502706765642, -1.7763568394002505e-15], [2.6270999999999987, -4.550270676564199, -0.0], [-8.881784197001252e-16, -3.033513784376133, 4.625299999999999]], "a": 5.254200000000003, "b": 5.2542, "c": 5.531329493892042, "alpha": 61.64396360074919, "beta": 61.64396360074922, "gamma": 59.999999999999986, "volume": 110.58182128287336}, "sites": [{"species": [{"element": "Li", "occu": 1.0}], "abc": [0.7125, 0.7124999999999999, 0.8624999999999999], "xyz": [-2.8645619210010406e-15, -9.100541353128397, 3.989321249999998], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.2124999999999999, 0.21250000000000013, 0.3624999999999998], "xyz": [-2.828270950772094e-16, -3.0335137843761326, 1.6766712499999985], "label": "Li"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.9872000000000002, 0.9872000000000001, 0.03839999999999988], "xyz": [-3.0074759393983185e-15, -9.1005413531284, 0.17761151999999766], "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.4872000000000003, 0.48719999999999986, 0.5383999999999998], "xyz": [-2.924675506221774e-15, -6.067027568752266, 2.4902615199999976], "label": "Nb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2535700000000001, 0.8590700000000001, 0.24998999999999993], "xyz": [1.5907090499999983, -5.82116127652858, 1.156278746999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6373700000000002, 0.25356999999999985, 0.24999000000000005], "xyz": [-1.0082809800000025, -4.812366267534298, 1.1562787469999989], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8590700000000004, 0.63737, 0.24999000000000016], "xyz": [-0.5824280700000034, -7.567555162193922, 1.156278746999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.13737, 0.3590699999999998, 0.7499900000000002], "xyz": [0.5824280699999981, -4.534041377817786, 3.468928747], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7535700000000003, 0.13736999999999988, 0.7499900000000002], "xyz": [-1.618819020000003, -6.329123159722365, 3.4689287469999988], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.35907, 0.7535699999999996, 0.7499900000000002], "xyz": [1.0363909499999968, -7.337918168716645, 3.4689287469999996], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Boysen and F. Altorfer\",\n    title = \"  A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"405\",\n    page_last = \"414\",\n    pages = \"405--414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.136981"}}}, "tags": {"pearson": "hR10", "aflow": "ABC3_hR10_161_a_a_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.7287050000000002, 0.9980682970994521, 2.2211333333333334], [-1.7287049999999997, 0.9980682970994521, 2.2211333333333334], [-4.440892098500626e-16, -1.9961365941989042, 2.2211333333333334]], "a": 2.986301154797427, "b": 2.986301154797427, "c": 2.986301154797427, "alpha": 70.74337672740089, "beta": 70.74337672740089, "gamma": 70.74337672740089, "volume": 22.9936030182146}, "sites": [{"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Hg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. S. Barrett\",\n    title = \"  The structure of mercury at low temperatures\",\n    journal = \" Acta Crystallographica\",\n    volume = \"10\",\n    year = \"1957\",\n    page_first = \"58\",\n    page_last = \"60\",\n    pages = \"58--60\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.146968"}}}, "tags": {"pearson": "hR1", "aflow": "A_hR1_166_a", "strukturbericht": "A10", "mineral": "alpha"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.583, -3.583, 0.0], [-3.583, 0.0, -3.583], [0.0, -3.583, -3.583]], "a": 5.0671271939828, "b": 5.0671271939828, "c": 5.0671271939828, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 91.99631257400002}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 3.7072598688921524e-17, 0.5], "xyz": [-1.3283112110240583e-16, -1.7915, -1.7915000000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.4999999999999998, 1.0], "xyz": [-1.7914999999999992, -3.583, -5.374499999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5000000000000004, 0.9999999999999998, 1.0], "xyz": [-5.374500000000001, -5.374500000000002, -7.1659999999999995], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8750000000000004, 0.875, 0.8749999999999999], "xyz": [-6.270250000000002, -6.270250000000002, -6.27025], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.12500000000000022, 0.12499999999999996, 0.12499999999999986], "xyz": [-0.8957500000000007, -0.8957500000000004, -0.8957499999999994], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Donald R. Peacor\",\n    title = \"  High-temperature single-crystal study of the cristobalite inversion\",\n    journal = { Zeitschrift f\\\"{u}r kristallographie},\n    volume = \"138\",\n    year = \"1973\",\n    page_first = \"274\",\n    page_last = \"298\",\n    pages = \"274--298\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.190588"}}}, "tags": {"pearson": "cF24", "aflow": "A2B_cF24_227_c_a", "strukturbericht": "C9", "mineral": "high (beta) Cristobalite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.9645, 0.0, 2.427556117609841e-16], [-2.427556117609841e-16, 3.9645, 2.427556117609841e-16], [0.0, 0.0, 4.9956]], "a": 3.9645, "b": 3.9645, "c": 4.9956, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 78.5171453049}, "sites": [{"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.25, 0.25, 0.2368], "xyz": [0.9911249999999999, 0.991125, 1.1829580800000001], "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.75, 0.75, 0.7632], "xyz": [2.973375, 2.973375, 3.81264192], "label": "Pb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.75, 0.25, 0.0], "xyz": [2.973375, 0.991125, 2.427556117609841e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25, 0.75, 0.0], "xyz": [0.9911249999999998, 2.973375, 2.427556117609841e-16], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Boher and P. Garnier and J. R. Gavarri and A. W. Hewat\",\n    title = \"  Monoxyde quadratique PbO$\\alpha$(I): Description de la transition structurale ferroe'lastique\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"57\",\n    year = \"1985\",\n    page_first = \"343\",\n    page_last = \"350\",\n    pages = \"343--350\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.198740"}}}, "tags": {"pearson": "tP4", "aflow": "AB_tP4_129_a_c", "strukturbericht": "B10", "mineral": "lead oxide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.9153475938664604e-16, -3.128, -1.9153475938664604e-16], [-3.144, 0.0, 0.0], [1.5719999999999998, 1.564, -3.8385]], "a": 3.128, "b": 3.144, "c": 4.432985703789265, "alpha": 110.76980588605683, "beta": 110.65926060963453, "gamma": 90.0, "volume": 37.749467232}, "sites": [{"species": [{"element": "Re", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Re"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.661, 0.661, 0.32200000000000006], "xyz": [-1.5720000000000003, -1.5640000000000003, -1.2359970000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33899999999999997, 0.33899999999999997, 0.6779999999999999], "xyz": [-8.23199286514864e-17, -6.271250185818645e-17, -2.6025029999999996], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Siegrist and F. Hulliger and G. Travaglini\",\n    title = \"  The crystal structure and some properties of ReSi$_2$\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"92\",\n    year = \"1983\",\n    page_first = \"119\",\n    page_last = \"129\",\n    pages = \"119--129\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.209365"}}}, "tags": {"pearson": "oI6", "aflow": "AB2_oI6_71_a_i", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.8366], [-1.4532500000000006, -2.5171028360994714, -3.559435921721782e-16], [-1.4532499999999993, 2.5171028360994714, 1.779717960860891e-16]], "a": 2.8366, "b": 2.9065000000000007, "c": 2.9065000000000003, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 20.752450414533023}, "sites": [{"species": [{"element": "W", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "W"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5, 0.6666699999999999, 0.33334], "xyz": [-1.4532645325, -0.8390258883570364, -1.4183000000000001], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. Leciejewicz\",\n    title = \"  A note on the structure of tungsten carbide\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"200\",\n    page_last = \"200\",\n    pages = \"200--200\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.216273"}}}, "tags": {"pearson": "hP2", "aflow": "AB_hP2_187_d_a", "strukturbericht": "B_h", "mineral": "Tungsten Carbide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.4331999999999985, -4.4332, 4.433199999999999], [-4.4332, 4.4332, -4.4332], [4.4332, -4.4332, -4.4332]], "a": 7.678527640114345, "b": 7.678527640114347, "c": 7.678527640114347, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.4712206344907, "volume": 348.507368649472}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.34451999999999994, 0.34452000000000016, 0.34452000000000016], "xyz": [-1.527326063999999, -1.5273260639999997, -1.5273260640000021], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.9999999999999998, 0.9999999999999999, 0.65548], "xyz": [-5.960526063999997, -2.9058739359999994, -2.905873936000001], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.0, 0.6554799999999998, 1.0], "xyz": [-2.905873935999998, -5.9605260640000015, -2.9058739360000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6554799999999998, 2.761275441258091e-17, 5.536833002820982e-17], "xyz": [-2.9058739359999977, -2.905873936, 2.9058739359999985], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.35578999999999994, 0.35578999999999994, 1.0], "xyz": [1.278623544000001, -4.4332, -4.4332], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6442099999999998, 0.64421, 5.186118610257943e-17], "xyz": [-5.711823543999999, 3.5854296154269596e-16, -1.2624541918526689e-15], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.0, 0.35579000000000005, 0.35579], "xyz": [-4.4331999999999985, -4.4332, 1.278623543999999], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.2541039828129138e-34, 0.64421, 0.6442099999999998], "xyz": [-3.478193093542359e-16, 3.478193093542359e-16, -5.711823544], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.35578999999999983, 1.0, 0.35579000000000016], "xyz": [-4.4331999999999985, 1.2786235439999998, -4.433200000000002], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6442099999999998, 1.0, 0.64421], "xyz": [-4.4331999999999985, -1.2786235439999991, -4.433200000000001], "label": "Cu"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.78438, 0.78438, 0.7843800000000001], "xyz": [-3.4773134159999985, -3.4773134160000003, -3.477313416000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.9999999999999998, 4.080316069632293e-18, 0.21562000000000014], "xyz": [-3.4773134159999968, -5.389086584, 3.4773134159999977], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.21562000000000003, 2.609469732463419e-17], "xyz": [-0.955886584, 0.955886584, -0.9558865840000003], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.2156199999999998, 2.432499746132613e-17, 1.0], "xyz": [3.477313416000001, -5.389086583999999, -3.477313416000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6231199999999999, 0.27482, 0.2748200000000001], "xyz": [-2.762415583999998, -2.762415584, 0.3257515359999985], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.34830000000000017, 0.7251800000000003], "xyz": [1.670784416, -1.6707844160000012, -4.758951536000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.7251800000000002, 0.34830000000000017], "xyz": [-1.6707844160000003, 1.6707844159999994, -4.758951536000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.3768799999999999, 0.6517, 0.6517], "xyz": [-1.6707844159999987, -1.6707844159999996, -4.107448464000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.27481999999999984, 0.6231199999999999, 0.27482000000000006], "xyz": [-2.762415583999998, 0.3257515360000001, -2.762415584000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.34829999999999994, 1.0, 0.7251800000000002], "xyz": [-2.7624155839999984, -0.32575153600000045, -6.103984416000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6517, 0.3768800000000001, 0.6517000000000002], "xyz": [-1.6707844159999987, -4.107448464000001, -1.6707844160000018], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7251799999999999, 4.7226622164808327e-17, 0.3482999999999999], "xyz": [-1.670784415999999, -4.758951536, 1.6707844159999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.27481999999999984, 0.27482000000000006, 0.6231200000000002], "xyz": [0.3257515360000022, -2.762415584, -2.7624155840000024], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6517, 0.6517, 0.37688], "xyz": [-4.107448463999998, -1.670784416, -1.6707844160000005], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.34829999999999994, 0.7251799999999999, 1.0910777818137808e-16], "xyz": [-4.758951535999998, 1.6707844159999996, -1.6707844160000007], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7251799999999998, 0.3483000000000001, 1.0], "xyz": [-0.3257515359999985, -6.103984415999999, -2.762415584000002], "label": "Zn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Olivier Gourdon and Delphine Gout and Darrick J. Williams and Thomas Proffen and Sara Hobbs and Gordon J. Miller\",\n    title = \"  Atomic Distributions in the $\\gamma$-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"46\",\n    year = \"2007\",\n    page_first = \"251\",\n    page_last = \"260\",\n    pages = \"251--260\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.246183"}}}, "tags": {"pearson": "cI52", "aflow": "A5B8_cI52_217_ce_cg", "strukturbericht": "None", "mineral": "gamma-brass"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.333], [4.3242278477893043e-16, -7.062, -4.3242278477893043e-16], [-7.764, 0.0, -4.754078874290026e-16]], "a": 4.333, "b": 7.062, "c": 7.764, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 237.57565154400004}, "sites": [{"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.535, 0.93, 0.8150000000000001], "xyz": [-6.32766, -6.567660000000001, -2.3181550000000013], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.4650000000000001, 0.5700000000000001, 0.31499999999999995], "xyz": [-2.4456599999999993, -4.025340000000001, -2.0148450000000007], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.9650000000000001, 0.42999999999999994, 0.18500000000000005], "xyz": [-1.4363400000000002, -3.0366599999999995, -4.181345], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.03499999999999992, 0.07000000000000006, 0.685], "xyz": [-5.318340000000001, -0.49434000000000045, -0.151655], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.008000000000000007, 0.235, 0.9450000000000001], "xyz": [-7.3369800000000005, -1.65957, -0.03466400000000059], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.992, 0.2650000000000001, 0.44500000000000006], "xyz": [-3.4549800000000004, -1.871430000000001, -4.298336], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.492, 0.7349999999999999, 0.05500000000000016], "xyz": [-0.42702000000000095, -5.190569999999999, -2.1318360000000003], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.508, 0.765, 0.555], "xyz": [-4.30902, -5.402430000000001, -2.2011640000000012], "label": "Ag"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.609, 0.01100000000000012, 0.11599999999999999], "xyz": [-0.900624, -0.07768200000000086, -2.638797], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.3910000000000001, 0.489, 0.6160000000000001], "xyz": [-4.782624000000001, -3.453318, -1.694203000000001], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.891, 0.5110000000000001, 0.884], "xyz": [-6.863376, -3.608682000000001, -3.860703000000001], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.1090000000000001, 0.989, 0.384], "xyz": [-2.9813759999999996, -6.984318, -0.4722970000000011], "label": "Se"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. A. Wiegers\",\n    title = \"  The Crystal Structure of the Low-Temperature Form of Silver Selenide\",\n    journal = \" American Mineralogist\",\n    volume = \"56\",\n    year = \"1971\",\n    page_first = \"1882\",\n    page_last = \"1888\",\n    pages = \"1882--1888\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.258709"}}}, "tags": {"pearson": "oP12", "aflow": "A2B_oP12_19_2a_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.344943598057701, 0.0, 1.5994890214369715], [3.409416688826231e-16, -5.568, -3.409416688826231e-16], [4.344943598057701, 0.0, 5.447510978563028]], "a": 4.63, "b": 5.568, "c": 6.968063628574822, "alpha": 90.0, "beta": 108.3659193902487, "gamma": 90.0, "volume": 170.48557603773423}, "sites": [{"species": [{"element": "K", "occu": 1.0}], "abc": [0.3555, 0.75, 0.7086], "xyz": [1.5341995844741745, -4.176, 4.428724626530605], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.6445000000000001, 0.2499999999999999, 0.29139999999999994], "xyz": [-1.5341995844741747, -1.3919999999999992, 2.618275373469394], "label": "K"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.05350000000000001, 0.75, 0.1745], "xyz": [0.5257381753649819, -4.176, 1.036163328406126], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.9465, 0.2499999999999999, 0.8254999999999999], "xyz": [-0.525738175364982, -1.3919999999999992, 6.010836671593872], "label": "Cl"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7156, 0.75, 0.1165], "xyz": [-2.6030557095963682, -4.176, 1.7792293727428894], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2844, 0.2499999999999999, 0.8834999999999998], "xyz": [2.603055709596368, -1.3919999999999992, 5.267770627257109], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8399, 0.4639, 0.6943], "xyz": [-0.632623787877201, -2.5829951999999996, 5.1256177015212225], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.16010000000000002, 0.9639, 0.30569999999999997], "xyz": [0.6326237878772014, -5.3669952, 1.9213822984787763], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.16010000000000002, 0.5361, 0.30569999999999997], "xyz": [0.6326237878772013, -2.9850048, 1.9213822984787765], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8399, 0.03609999999999991, 0.6943], "xyz": [-0.632623787877201, -0.20100479999999948, 5.1256177015212225], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Jacob Danielsen and Alan Hazell and Finn Krebs Larsen\",\n    title = \"  The Structure of Potassium Chlorate at 77 and 298 K\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"37\",\n    year = \"1981\",\n    page_first = \"913\",\n    page_last = \"915\",\n    pages = \"913--915\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.269119"}}}, "tags": {"pearson": "mP10", "aflow": "ABC3_mP10_11_e_e_ef", "strukturbericht": "G0_6", "mineral": "Potassium chlorate"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.107, 0.0, 1.9024888024754134e-16], [-1.9024888024754134e-16, 3.107, 1.9024888024754134e-16], [0.0, 0.0, 5.919]], "a": 3.107, "b": 3.107, "c": 5.919, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 57.13876463100001}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.25, 0.25, 0.65], "xyz": [0.77675, 0.77675, 3.84735], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.75, 0.75, 0.35], "xyz": [2.3302500000000004, 2.3302500000000004, 2.07165], "label": "Ti"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.25, 0.1], "xyz": [0.77675, 0.77675, 0.5919000000000001], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.75, 0.9], "xyz": [2.3302500000000004, 2.3302500000000004, 5.3271], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. N. Eremenko and Yu. I. Buyanov and S. B. Prima\",\n    title = \"  Phase diagram of the system titanium-copper\",\n    journal = \" Soviet Powder Metallurgy and Metal Ceramics\",\n    volume = \"5\",\n    year = \"1966\",\n    page_first = \"494\",\n    page_last = \"502\",\n    pages = \"494--502\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.278296"}}}, "tags": {"pearson": "tP4", "aflow": "AB_tP4_129_c_c", "strukturbericht": "B11", "mineral": "gamma CuTi"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.63, 0.0, 3.4473807395997994e-16], [-3.4473807395997994e-16, 5.63, 3.4473807395997994e-16], [0.0, 0.0, 5.63]], "a": 5.63, "b": 5.63, "c": 5.63, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 178.453547}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.958, 0.958, 0.958], "xyz": [5.39354, 5.39354, 5.393540000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.458, 0.542, 0.042], "xyz": [2.57854, 3.05146, 0.23646000000000036], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.042, 0.458, 0.542], "xyz": [0.23645999999999984, 2.57854, 3.0514600000000005], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.542, 0.042, 0.458], "xyz": [3.05146, 0.23646, 2.5785400000000003], "label": "C"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.067, 0.067, 0.067], "xyz": [0.37721, 0.37721, 0.37721000000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.567, 0.433, 0.933], "xyz": [3.1922099999999998, 2.43779, 5.252790000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.933, 0.567, 0.433], "xyz": [5.25279, 3.1922099999999998, 2.4377900000000006], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.433, 0.933, 0.567], "xyz": [2.4377899999999997, 5.25279, 3.19221], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Lars Vegard\",\n    title = {  Struktur und Leuchtf\\\"{a}higkeit von festem Kohlenoxyd},\n    journal = { Zeitschrift f\\\"{u}r Physik},\n    volume = \"61\",\n    year = \"1930\",\n    page_first = \"185\",\n    page_last = \"190\",\n    pages = \"185--190\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.288656"}}}, "tags": {"pearson": "cP8", "aflow": "AB_cP8_198_a_a", "strukturbericht": "B21", "mineral": "alpha carbon monoxide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-7.08, -7.08, 7.079999999999999], [-7.08, 7.08, -7.08], [7.08, -7.08, -7.08]], "a": 12.262919717587652, "b": 12.262919717587652, "c": 12.262919717587652, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 1419.5796480000001}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.17969999999999997, 0.6797, 0.4999999999999999], "xyz": [-2.5445520000000004, 7.860379014346108e-16, -7.079999999999999], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8203, 0.3203000000000001, 0.5], "xyz": [-4.5354480000000015, -7.08, -1.3322676295501878e-15], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.17969999999999994, 0.6797], "xyz": [6.605915814361651e-17, -7.08, -2.544552], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.8203000000000001, 0.32030000000000003], "xyz": [-7.080000000000001, 9.542375778437417e-16, -4.5354480000000015], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.6797, 0.5, 0.1797], "xyz": [-7.08, -2.544552, -1.1507470532023944e-15], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.3202999999999999, 0.4999999999999999, 0.8203], "xyz": [1.710297681256634e-15, -4.535448000000001, -7.08], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.4001999999999998, 0.9001999999999999, 0.4999999999999998], "xyz": [-5.6668319999999985, 2.460254222569347e-15, -7.08], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5997999999999999, 0.09979999999999996, 0.5], "xyz": [-1.4131679999999989, -7.08, -1.3322676295501878e-15], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.40019999999999983, 0.9001999999999999], "xyz": [4.192344249531743e-16, -7.08, -5.6668319999999985], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.5998000000000001, 0.09980000000000012], "xyz": [-7.08, -1.2310952257621467e-16, -1.4131680000000022], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.9001999999999999, 0.5, 0.4001999999999999], "xyz": [-7.079999999999999, -5.666831999999998, -4.192344249531743e-16], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.09980000000000022, 0.5000000000000002, 0.5998000000000001], "xyz": [-2.1955912643534248e-15, -1.4131680000000006, -7.080000000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.6328, 0.6328, 0.6328], "xyz": [-4.480224000000001, -4.480224000000001, -4.480224000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [1.1102230246251565e-16, 1.1102230246251565e-16, 0.36719999999999997], "xyz": [2.599775999999998, -2.599776, -2.599776], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [1.0, 0.3671999999999999, 1.0], "xyz": [-2.5997760000000003, -11.560224000000002, -2.5997760000000003], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.3672000000000001, 1.418454380945661e-16, 1.0], "xyz": [4.480223999999998, -9.679776, -4.480224000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.36719999999999986, 0.36719999999999997, 0.36719999999999986], "xyz": [-2.599776, -2.599775999999998, -2.5997760000000003], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.9999999999999999, 0.9999999999999999, 0.6327999999999999], "xyz": [-9.679775999999999, -4.480224, -4.480224000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.9999999999999998, 0.6328000000000001, 3.082313563205045e-17], "xyz": [-11.560224, -2.599775999999997, 2.5997759999999963], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.6328, 6.07953536853922e-17, 1.0], "xyz": [2.5997759999999994, -11.560224000000002, -2.5997760000000003], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.7058, 0.11939999999999985, 0.8251999999999998], "xyz": [-3.6325076280263603e-16, -9.994128, -1.6907039999999989], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.2942, 0.8806, 0.17480000000000007], "xyz": [-7.079999999999999, 2.9141280000000003, -5.389296000000002], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.7058, 0.8806, 0.5864], "xyz": [-7.08, -2.914128, -5.389296000000002], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.2942, 0.11939999999999984, 0.41359999999999986], "xyz": [1.2264678161955088e-16, -4.165872, -1.6907039999999982], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8251999999999999, 0.7058, 0.11939999999999991], "xyz": [-9.994127999999998, -1.6907039999999987, -1.489270928800579e-16], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5864, 0.7058, 0.8806], "xyz": [-2.9141279999999994, -5.389296000000001, -7.080000000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.41359999999999997, 0.2942000000000001, 0.11939999999999996], "xyz": [-4.165872, -1.6907039999999989, -9.86035253447426e-16], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.17480000000000018, 0.29420000000000013, 0.8806000000000002], "xyz": [2.914127999999999, -5.389296000000002, -7.080000000000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.11939999999999995, 0.8252, 0.7058], "xyz": [-1.6907040000000002, 9.090825869861874e-16, -9.994128], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.11939999999999995, 0.41359999999999997, 0.2941999999999999], "xyz": [-1.690704, 7.651337341485487e-16, -4.165871999999999], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8806, 0.1748000000000001, 0.2942], "xyz": [-5.389296000000002, -7.08, 2.914127999999999], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8806, 0.5864, 0.7058], "xyz": [-5.389296000000002, -7.08, -2.9141280000000003], "label": "Mg"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.9092, 0.15010000000000012, 0.05930000000000012], "xyz": [-7.079999999999999, -5.794272, 4.954583999999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0908000000000001, 0.8499000000000001, 0.9407], "xyz": [-1.589611997587781e-15, -1.285728, -12.034584], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.9092, 0.8499, 0.7590999999999999], "xyz": [-7.080000000000001, -5.794271999999999, -4.954584], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0908000000000001, 0.15010000000000023, 0.24090000000000023], "xyz": [-9.199112582791713e-16, -1.2857280000000006, -2.1254160000000026], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.05930000000000013, 0.9092, 0.1501], "xyz": [-5.794272000000001, 4.954584, -7.079999999999999], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7591, 0.9092, 0.8499], "xyz": [-5.794272, -4.954584, -7.080000000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.24090000000000023, 0.0908000000000001, 0.1501], "xyz": [-1.2857280000000022, -2.125416000000001, 5.622098342428217e-16], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.9407000000000002, 0.09080000000000006, 0.8499000000000001], "xyz": [-1.285728000000001, -12.034584000000002, -4.600693159773073e-16], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.15010000000000012, 0.05930000000000014, 0.9092], "xyz": [4.954583999999998, -7.08, -5.794272], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.1501, 0.2409, 0.0907999999999999], "xyz": [-2.1254160000000004, 8.412035512606053e-16, -1.2857279999999993], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.8498999999999999, 0.9407000000000001, 0.09080000000000003], "xyz": [-12.034584, 1.079901501555014e-15, -1.2857280000000024], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.8498999999999999, 0.7591, 0.9091999999999999], "xyz": [-4.954584, -7.079999999999999, -5.794272000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.8251999999999999, 0.30069999999999986, 0.12589999999999987], "xyz": [-7.079999999999999, -4.604831999999999, 2.822088000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.17480000000000018, 0.6993000000000003, 0.8741000000000002], "xyz": [-1.5765806438139407e-15, -2.475168000000001, -9.902088000000003], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.8251999999999999, 0.6992999999999999, 0.5245], "xyz": [-7.079999999999998, -4.604831999999999, -2.822088], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.17480000000000018, 0.3007000000000001, 0.47550000000000014], "xyz": [-8.055422995312256e-16, -2.475168000000002, -4.257912], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.1259, 0.8251999999999999, 0.30069999999999997], "xyz": [-4.604832, 2.822088, -7.079999999999999], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.5245, 0.8251999999999999, 0.6992999999999999], "xyz": [-4.604832, -2.822088, -7.079999999999999], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.47550000000000014, 0.17480000000000018, 0.3006999999999999], "xyz": [-2.475168000000003, -4.257911999999999, -2.1454482634908344e-16], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.8741000000000001, 0.17480000000000015, 0.6993000000000001], "xyz": [-2.4751680000000005, -9.902088000000001, -2.398920173618535e-15], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.30069999999999997, 0.12589999999999982, 0.8251999999999999], "xyz": [2.8220880000000013, -7.08, -4.604831999999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.30069999999999997, 0.47550000000000003, 0.17480000000000004], "xyz": [-4.257912, 3.972520090655962e-16, -2.475168000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6993, 0.8741000000000002, 0.17480000000000007], "xyz": [-9.902088000000003, 6.448317435570061e-16, -2.4751680000000027], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6993, 0.5245, 0.8251999999999999], "xyz": [-2.8220880000000013, -7.08, -4.604832], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.21710000000000018, 0.982, 0.5711], "xyz": [-4.446240000000001, 1.3721039999999982, -9.458879999999999], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.41089999999999993, 0.646, 0.42889999999999995], "xyz": [-4.4462399999999995, -1.3721039999999989, -4.701120000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.5891000000000002, 0.01800000000000002, 0.23510000000000003], "xyz": [-2.633760000000001, -5.707896000000002, 2.378880000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7829000000000003, 0.3540000000000002, 0.7649000000000002], "xyz": [-2.6337600000000028, -8.452104000000002, -2.378880000000002], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.5710999999999999, 0.21709999999999996, 0.9819999999999999], "xyz": [1.3721040000000002, -9.458879999999999, -4.4462399999999995], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.2351000000000002, 0.5891000000000002, 0.01800000000000011], "xyz": [-5.707896000000002, 2.3788799999999988, -2.633760000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7648999999999999, 0.7829000000000003, 0.3540000000000001], "xyz": [-8.452104, -2.3788799999999983, -2.633760000000004], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.42890000000000006, 0.41089999999999977, 0.6459999999999999], "xyz": [-1.3721039999999995, -4.701120000000001, -4.446239999999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.982, 0.5710999999999999, 0.21710000000000002], "xyz": [-9.45888, -4.44624, 1.3721039999999993], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.3540000000000001, 0.7648999999999999, 0.7829000000000002], "xyz": [-2.3788799999999988, -2.6337600000000023, -8.452104], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.646, 0.42889999999999995, 0.41089999999999993], "xyz": [-4.70112, -4.44624, -1.3721039999999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.018000000000000127, 0.2351000000000003, 0.5891], "xyz": [2.3788799999999966, -2.6337599999999983, -5.707896000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7829000000000002, 0.018000000000000082, 0.4289000000000001], "xyz": [-2.6337600000000014, -8.452104000000002, 2.3788799999999988], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.5891000000000002, 0.3540000000000001, 0.5711], "xyz": [-2.6337600000000014, -5.707896000000001, -2.37888], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.41089999999999993, 0.982, 0.7648999999999999], "xyz": [-4.44624, -1.3721039999999993, -9.45888], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.2171000000000003, 0.6460000000000001, 0.2351000000000002], "xyz": [-4.446240000000001, 1.3721039999999975, -4.70112], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.42890000000000006, 0.7829000000000002, 0.018000000000000144], "xyz": [-8.452104, 2.37888, -2.6337600000000023], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.7648999999999999, 0.41089999999999993, 0.9819999999999998], "xyz": [-1.3721040000000002, -9.458879999999999, -4.4462399999999995], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.2351000000000001, 0.2170999999999999, 0.6459999999999999], "xyz": [1.3721039999999995, -4.70112, -4.446239999999999], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.5711000000000002, 0.5891000000000004, 0.35400000000000015], "xyz": [-5.7078960000000025, -2.378879999999999, -2.6337600000000028], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.018000000000000016, 0.42890000000000017, 0.7828999999999999], "xyz": [2.3788799999999983, -2.6337599999999983, -8.452104], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.646, 0.2351, 0.21709999999999993], "xyz": [-4.70112, -4.4462399999999995, 1.372104], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.3540000000000001, 0.5710999999999999, 0.5891000000000002], "xyz": [-2.3788799999999988, -2.6337600000000023, -5.707896], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.982, 0.7649, 0.41090000000000004], "xyz": [-9.45888, -4.44624, -1.3721040000000013], "label": "Zn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Gunnar Bergman and John L. T. Waugh and Linus Pauling\",\n    title = \"  The crystal structure of the metallic phase Mg$_{32}$(Al, Zn)$_{49}$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"10\",\n    year = \"1957\",\n    page_first = \"254\",\n    page_last = \"259\",\n    pages = \"254--259\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.361655"}}}, "tags": {"pearson": "cI162", "aflow": "AB32C48_cI162_204_a_2efg_2gh", "strukturbericht": "None", "mineral": "Bergman Structure: Mg32(Al,Zn)49 Bergman"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.05, -2.05, 2.5149999999999997], [-2.05, 2.05, -2.515], [2.05, -2.05, -2.515]], "a": 3.837997524751677, "b": 3.8379975247516773, "c": 3.8379975247516773, "alpha": 98.1167693598428, "beta": 115.42977458083205, "gamma": 115.42977458083205, "volume": 42.27715}, "sites": [{"species": [{"element": "H", "occu": 1.0}], "abc": [0.4999999999999999, 0.75, 0.2499999999999999], "xyz": [-2.05, 4.496403249731884e-16, -1.2575000000000003], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.4999999999999999, 0.2500000000000001, 0.7500000000000001], "xyz": [2.2759572004815707e-16, -2.05, -1.2575000000000012], "label": "H"}, {"species": [{"element": "Th", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Th"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. E. Rundle and C. G. Shull and E. O. Wollan\",\n    title = \"  The crystal structure of thorium and zirconium dihydrides by X-ray and neutron diffraction\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"22\",\n    page_last = \"26\",\n    pages = \"22--26\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.379224"}}}, "tags": {"pearson": "tI6", "aflow": "A2B_tI6_139_d_a", "strukturbericht": "L\\'2", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.878, 0.0, 2.374590143546718e-16], [-2.374590143546718e-16, 3.878, 2.374590143546718e-16], [0.0, 0.0, 3.878]], "a": 3.878, "b": 3.878, "c": 3.878, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 58.32079215200001}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.265, 0.265, 0.265], "xyz": [1.02767, 1.02767, 1.0276700000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.265, 0.735, 0.735], "xyz": [1.0276699999999999, 2.85033, 2.8503300000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.735, 0.265, 0.735], "xyz": [2.85033, 1.02767, 2.8503300000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.735, 0.735, 0.265], "xyz": [2.85033, 2.85033, 1.0276700000000005], "label": "Fe"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Z. G. Pinsker and S. V. Kaverin\",\n    title = \"  Electron-Diffraction Determination of the Structure of Iron Carbide Fe$_4$C\",\n    journal = \" Soviet Physics-Crystallography, translated from Kristallografiya\",\n    volume = \"1\",\n    year = \"1956\",\n    page_first = \"48\",\n    page_last = \"53\",\n    pages = \"48--53\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.387978"}}}, "tags": {"pearson": "cP5", "aflow": "AB4_cP5_215_a_e", "strukturbericht": "None", "mineral": "Iron carbide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.556, 0.0, 2.7897454084576706e-16], [-2.7897454084576706e-16, 4.556, 2.7897454084576706e-16], [0.0, 0.0, 4.556]], "a": 4.556, "b": 4.556, "c": 4.556, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 94.569511616}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.25, 0.0, 0.5], "xyz": [1.139, 0.0, 2.278], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.75, 0.0, 0.5], "xyz": [3.417, 0.0, 2.278], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.5, 0.25], "xyz": [-1.3948727042288353e-16, 2.278, 1.1390000000000002], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.5, 0.75], "xyz": [-1.3948727042288353e-16, 2.278, 3.4170000000000003], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.25, 0.0], "xyz": [2.278, 1.139, 2.092309056343253e-16], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.75, 0.0], "xyz": [2.278, 3.417, 3.487181760572088e-16], "label": "Cr"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.278, 2.278, 2.2780000000000005], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. Jauch and A. J. Schultz and G. Heger\",\n    title = \"  Single-crystal time-of-flight neutron diffraction of Cr$_3$Si and MnF$_2$ comparison with monochromatic-beam techniques\",\n    journal = \" Journal of Applied Crystallography\",\n    volume = \"20\",\n    year = \"1987\",\n    page_first = \"117\",\n    page_last = \"119\",\n    pages = \"117--119\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.409380"}}}, "tags": {"pearson": "cP8", "aflow": "A3B_cP8_223_c_a", "strukturbericht": "A15", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[9.11, 0.0, 5.578266170116193e-16], [-5.682361148043718e-16, 9.28, 5.682361148043718e-16], [0.0, 0.0, 10.58]], "a": 9.11, "b": 9.28, "c": 10.58, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 894.441664}, "sites": [{"species": [{"element": "K", "occu": 1.0}], "abc": [0.4418, 0.2052, 0.0015], "xyz": [4.024798, 1.9042559999999997, 0.015870000000000363], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.5582, 0.7948, 0.5015], "xyz": [5.085201999999999, 7.375743999999999, 5.3058700000000005], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.058199999999999974, 0.7052, 0.5015], "xyz": [0.5302019999999993, 6.544256, 5.30587], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.9418, 0.2948, 0.0015], "xyz": [8.579797999999998, 2.735744, 0.015870000000000693], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.4488, 0.1967, 0.4146], "xyz": [4.0885679999999995, 1.825376, 4.386468000000001], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.5512, 0.8033, 0.9146000000000001], "xyz": [5.021431999999999, 7.454624, 9.676468000000002], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.05120000000000002, 0.6967, 0.9146000000000001], "xyz": [0.4664319999999998, 6.465375999999999, 9.676468000000002], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.9488, 0.3033, 0.4146], "xyz": [8.643567999999998, 2.814624, 4.386468000000001], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.1422, 0.9176, 0.2246], "xyz": [1.2954419999999993, 8.515327999999998, 2.3762680000000005], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.8578, 0.08240000000000003, 0.7246], "xyz": [7.814558, 0.7646720000000002, 7.6662680000000005], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.3578, 0.41759999999999997, 0.7246], "xyz": [3.2595579999999993, 3.8753279999999997, 7.6662680000000005], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.6422, 0.5824, 0.2246], "xyz": [5.850441999999999, 5.404672, 2.3762680000000005], "label": "K"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.2187, 0.4807, 0.2031], "xyz": [1.9923569999999997, 4.460896, 2.1487980000000007], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.7813, 0.5193, 0.7031000000000001], "xyz": [7.117642999999999, 4.819103999999999, 7.438798000000001], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.2813, 0.9807, 0.7031000000000001], "xyz": [2.5626429999999996, 9.100895999999999, 7.438798000000001], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.7187, 0.019299999999999984, 0.2031], "xyz": [6.547357, 0.17910399999999985, 2.1487980000000007], "label": "As"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.191, 0.2506, 0.2228], "xyz": [1.7400099999999996, 2.3255679999999996, 2.3572240000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8089999999999999, 0.7494000000000001, 0.7228], "xyz": [7.369989999999999, 6.954432, 7.6472240000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.309, 0.7505999999999999, 0.7228], "xyz": [2.8149899999999994, 6.965567999999999, 7.6472240000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6910000000000001, 0.2494, 0.2228], "xyz": [6.29501, 2.314432, 2.3572240000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3424, 0.5361, 0.0415], "xyz": [3.1192639999999994, 4.975008, 0.4390700000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6576, 0.4639, 0.5415], "xyz": [5.990735999999999, 4.3049919999999995, 5.72907], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.15760000000000002, 0.03610000000000002, 0.5415], "xyz": [1.4357360000000001, 0.3350080000000002, 5.72907], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8424, 0.9639, 0.0415], "xyz": [7.674263999999999, 8.944992, 0.43907000000000107], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0069, 0.5876, 0.2212], "xyz": [0.06285899999999967, 5.452928, 2.3402960000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9931, 0.4124, 0.7212000000000001], "xyz": [9.047141, 3.827072, 7.630296000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.4931, 0.08760000000000012, 0.7212000000000001], "xyz": [4.492140999999999, 0.8129280000000011, 7.630296000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5069, 0.9124, 0.2212], "xyz": [4.617858999999999, 8.467072, 2.340296000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3355, 0.546, 0.3761], "xyz": [3.0564049999999994, 5.06688, 3.9791380000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6645, 0.45399999999999996, 0.8761], "xyz": [6.053595, 4.213119999999999, 9.269138], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.16449999999999998, 0.04600000000000004, 0.8761], "xyz": [1.4985949999999997, 0.42688000000000037, 9.269138], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8355, 0.954, 0.3761], "xyz": [7.611404999999999, 8.853119999999999, 3.9791380000000007], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Palazzi and S. Jaulmes and P. Laruelle\",\n    title = \"  Structure cristalline de K$_3$AsS$_4$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"30\",\n    year = \"1974\",\n    page_first = \"2378\",\n    page_last = \"2381\",\n    pages = \"2378--2381\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.423072"}}}, "tags": {"pearson": "oP32", "aflow": "AB3C4_oP32_33_a_3a_4a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.445069554122464, 0.0, -1.1899556472926478], [-2.2279844332515486, 6.052494033196172, -1.1877564326550725], [0.0, 0.0, 12.6271]], "a": 6.553999999999999, "b": 6.558, "c": 12.6271, "alpha": 100.43475, "beta": 100.46074, "gamma": 107.53, "volume": 492.56732424028087}, "sites": [{"species": [{"element": "K", "occu": 1.0}], "abc": [0.0338, 0.0476, 0.2599], "xyz": [0.11179129190656552, 0.2880987159801378, 3.1850255829271275], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.0831, 0.6072, 0.4974], "xyz": [-0.8172468679227636, 3.6750743769567156, 5.460628519801821], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.9869, 0.0949, 0.7583], "xyz": [6.149203420247888, 0.5743816837503167, 8.28804461622792], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.5449, 0.1443, 0.9978], "xyz": [3.190420246323132, 0.8733748889902078, 11.77952029455811], "label": "K"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.3267, 0.582, 0.177], "xyz": [0.8089172831794075, 3.522551527320172, 1.1549639462242398], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.565, 0.9868, 0.4424], "xyz": [1.4428892593465634, 5.9726011119579825, 3.7418260515356287], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.5217, 0.3883, 0.6767], "xyz": [2.4972664309541135, 2.3501834330900735, 7.46275288600746], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.9256, 0.6254, 0.9426], "xyz": [4.572174914740234, 3.7852297683608858, 10.058058639883443], "label": "As"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.9789, 0.5213, 0.2073], "xyz": [5.147630301476448, 3.1551651395051645, 0.833572818522138], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.2907, 0.5956, 0.9817], "xyz": [0.5465941909387779, 3.6048654461716403, 11.342676232042667], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.9384, 0.0602, 0.4998], "xyz": [5.913928606706777, 0.36436014079840956, 5.1228672633347445], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.5068, 0.9825, 0.2448], "xyz": [1.077366544359618, 5.94657538761524, 1.321073862868477], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.4596, 0.0397, 0.708], "xyz": [2.8737029850745976, 0.24028401311788802, 8.345929254127892], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.5326, 0.352, 0.4818], "xyz": [2.648393524021079, 2.1304778996850526, 5.031876137957351], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.922, 0.569, 0.7448], "xyz": [4.674630986380781, 3.4438691048886216, 7.631691563015443], "label": "Se"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {W. S. Sheldrick and H. J. Ha\\\"usler},\n    title = \"  Zur Kenntnis von Alkalimetaselenoarseniten Darstellung und Kristallstrukturen von MAsSe$_2$, M = K, Rb, Cs\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"561\",\n    year = \"1988\",\n    page_first = \"139\",\n    page_last = \"148\",\n    pages = \"139--148\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.436244"}}}, "tags": {"pearson": "aP16", "aflow": "ABC2_aP16_1_4a_4a_8a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 3.22], [-4.455, 4.455, 1.61], [-4.454999999999999, -4.455, 1.6099999999999997]], "a": 3.22, "b": 6.502780174663758, "c": 6.502780174663756, "alpha": 86.48562099291752, "beta": 75.6652657847635, "gamma": 75.6652657847635, "volume": 127.814841}, "sites": [{"species": [{"element": "V", "occu": 1.0}], "abc": [0.34799999999999986, 0.6519999999999999, 0.6520000000000001], "xyz": [-5.80932, -8.501288562001719e-16, 3.2199999999999998], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.6520000000000001, 0.348, 0.348], "xyz": [-3.1006799999999997, -8.856471112039799e-17, 3.22], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.652, 0.348], "xyz": [-4.455, 1.3543200000000004, 1.6100000000000008], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.3479999999999999, 0.6520000000000001], "xyz": [-4.455, -1.354320000000001, 1.6100000000000008], "label": "V"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.3280000000000002, 1.0, 0.34399999999999986], "xyz": [-5.987519999999999, 2.9224800000000006, 3.22], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.32799999999999996, 0.34399999999999986, 1.0], "xyz": [-5.987519999999998, -2.9224800000000006, 3.2199999999999998], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6719999999999999, 0.6560000000000001, 1.0], "xyz": [-7.37748, -1.5325199999999994, 4.83], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.6719999999999999, 1.0, 0.6560000000000001], "xyz": [-7.37748, 1.5325199999999994, 4.83], "label": "Zn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. Schubert and H. G. Meissner and A. Raman and W. Rossteutscher\",\n    title = \"  Einige Strukturdaten metallischer Phasen (9)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"51\",\n    year = \"1964\",\n    page_first = \"287\",\n    page_last = \"287\",\n    pages = \"287--287\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.455155"}}}, "tags": {"pearson": "tI18", "aflow": "A4B5_tI18_139_i_ah", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.9856], [-1.6031000000000006, -2.776650649613668, -3.9264625674262437e-16], [-1.6030999999999993, 2.776650649613668, 1.9632312837131219e-16]], "a": 2.9856, "b": 3.206200000000001, "c": 3.2062000000000004, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 26.579295977069826}, "sites": [{"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. V. Raynor and J. A. Lee\",\n    title = \"  The tin-rich intermediate phases in the alloys of tin with cadmium, indium and mercury\",\n    journal = \" Acta Metallurgica\",\n    volume = \"2\",\n    year = \"1954\",\n    page_first = \"616\",\n    page_last = \"620\",\n    pages = \"616--620\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.462317"}}}, "tags": {"pearson": "hP1", "aflow": "A_hP1_191_a", "strukturbericht": "A_f", "mineral": "Hg_xSn"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.3760000000000006, -2.3833019112147755, -3.370227991253516e-16], [-1.3759999999999992, 2.3833019112147755, 1.685113995626758e-16], [0.0, 0.0, -7.058]], "a": 2.7520000000000007, "b": 2.752, "c": 7.058, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 46.292341135501886}, "sites": [{"species": [{"element": "Li", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -3.529], "label": "Li"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-1.37601376, -0.7944260260652212, -5.2935], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.25], "xyz": [-1.3760137599999995, 0.7944260260652212, -1.7645], "label": "B"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.25], "xyz": [-1.37601376, -0.7944260260652212, -1.7645000000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.75], "xyz": [-1.3760137599999995, 0.7944260260652212, -5.2935], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {Michael W\\\"{o}rle and Reinhard Nesper and Gunter Mair and Martin Schwarz and Hans Georg Von Schnering},\n    title = {  LiBC -- ein vollst\\\"{a}ndig interkalierter Heterographit},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"621\",\n    year = \"1995\",\n    page_first = \"1153\",\n    page_last = \"1159\",\n    pages = \"1153--1159\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.475953"}}}, "tags": {"pearson": "hP6", "aflow": "ABC_hP6_194_c_d_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -3.1499], [-8.881784197001252e-16, -5.553532239335012, 1.049966666666666], [-4.809499999999999, 2.7767661196675055, 1.0499666666666667]], "a": 3.1499, "b": 5.651915634052269, "c": 5.6519156340522665, "alpha": 116.63038717106629, "beta": 100.70613463572661, "gamma": 100.7061346357266, "volume": 84.13292593967698}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.99981, 3.943511135156288e-17, 0.26342999999999994], "xyz": [-1.2669665849999994, 0.7314834989040107, -2.8727088000000003], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.9998100000000001, 0.26343000000000016, 0.9999999999999999], "xyz": [-4.809499999999999, 1.3137991218594822, -1.8227421333333338], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.73638, 0.73657, 0.73657], "xyz": [-3.542533415, -2.045282620763495, -0.7727754666666676], "label": "Ni"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2711999999999998, 1.0, 0.6628099999999999], "xyz": [-3.187784695, -3.7130638875581927, 0.891642193], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2712, 0.6628100000000001, 9.788054531333087e-17], "xyz": [-1.0594500210459048e-15, -3.6809367035536393, -0.15832447366666683], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.60839, 0.3371900000000001, 0.3371899999999998], "xyz": [-1.621715304999999, -0.9362977678906875, -1.2082911403333336], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. Rajamani and C. T. Prewitt\",\n    title = \"  The Crystal Structure of Millerite\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"12\",\n    year = \"1974\",\n    page_first = \"253\",\n    page_last = \"257\",\n    pages = \"253--257\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.489530"}}}, "tags": {"pearson": "hR6", "aflow": "AB_hR6_160_b_b", "strukturbericht": "B13", "mineral": "Millerite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 2.9574], [4.5922, -0.0, 2.811911515522238e-16], [-2.811911515522238e-16, 4.5922, 2.811911515522238e-16]], "a": 2.9574, "b": 4.5922, "c": 4.5922, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 62.366540904215995}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.2961, 2.2961, 1.4787000000000003], "label": "Ti"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [8.409904493980292e-33, 0.30496, 0.30496], "xyz": [1.400437312, 1.400437312, 1.7150410715473237e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.80496, 0.19504], "xyz": [3.6965373120000002, 0.8956626879999999, 1.4787000000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.19504, 0.80496], "xyz": [0.8956626879999997, 3.6965373120000002, 1.4787000000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [5.5892854584663e-33, 0.69504, 0.69504], "xyz": [3.191762688, 3.191762688, 3.9087819594971525e-16], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. Jeffrey Swope and Joseph R. Smyth and Allen C. Larson\",\n    title = \"  H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile\",\n    journal = \" American Mineralogist\",\n    volume = \"80\",\n    year = \"1995\",\n    page_first = \"448\",\n    page_last = \"453\",\n    pages = \"448--453\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.501312"}}}, "tags": {"pearson": "tP6", "aflow": "A2B_tP6_136_f_a", "strukturbericht": "C4", "mineral": "Rutile"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.267, 0.0, 2.612783945980878e-16], [-2.612783945980878e-16, 4.267, 2.612783945980878e-16], [0.0, 0.0, 4.267]], "a": 4.267, "b": 4.267, "c": 4.267, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 77.69050216300002}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.306391972990439e-16, 2.1335, 2.1335], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.1335, 0.0, 2.1335], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.1335, 2.1335, 2.612783945980878e-16], "label": "Cu"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [1.06675, 1.06675, 1.0667500000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.75, 0.75, 0.75], "xyz": [3.2002500000000005, 3.2002500000000005, 3.2002500000000005], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. Restori and D. Schwarzenbach\",\n    title = \"  Charge Density in Cuprite, Cu$_2$O\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"42\",\n    year = \"1986\",\n    page_first = \"201\",\n    page_last = \"208\",\n    pages = \"201--208\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.523286"}}}, "tags": {"pearson": "cP6", "aflow": "A2B_cP6_224_b_a", "strukturbericht": "C3", "mineral": "Cuprite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.885000000000001, -3.2649157722673343, -4.616918432785521e-16], [-1.8849999999999991, 3.2649157722673343, 2.3084592163927607e-16], [0.0, 0.0, -12.13]], "a": 3.770000000000001, "b": 3.77, "c": 12.13, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 149.30492475736241}, "sites": [{"species": [{"element": "La", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "La"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -6.065], "label": "La"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.75], "xyz": [-1.8850188500000002, -1.0882943743698712, -9.0975], "label": "La"}, {"species": [{"element": "La", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.25], "xyz": [-1.8850188499999998, 1.088294374369871, -3.0325], "label": "La"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F.H. Spedding and J.J. Hanak and A.H. Daane\",\n    title = \"  High temperature allotropy and thermal expansion of the rare-earth metals\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"3\",\n    year = \"1961\",\n    page_first = \"110\",\n    page_last = \"124\",\n    pages = \"110--124\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.535671"}}}, "tags": {"pearson": "hP4", "aflow": "A_hP4_194_ac", "strukturbericht": "A3'", "mineral": "alpha La"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.6115000000000013, -4.523250683966124, -6.396330231946626e-16], [-2.6114999999999986, 4.523250683966124, 3.198165115973313e-16], [0.0, 0.0, -8.566]], "a": 5.223000000000002, "b": 5.223, "c": 8.566, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 202.3712216692935}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.93714], "xyz": [-2.611526115, -1.5077351504864274, -8.027541240000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.43713999999999986], "xyz": [-2.6115261149999993, 1.5077351504864276, -3.7445412399999993], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.06285999999999992], "xyz": [-2.6115261149999993, 1.5077351504864276, -0.5384587599999994], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.56286], "xyz": [-2.6115000000000004, -1.5077803829932677, -4.821458760000001], "label": "Mg"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -4.283], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.16952000000000012, 0.3390399999999999, 0.75], "xyz": [-1.3281044399999997, 0.7667814559459363, -6.424500000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.33904, 0.16951999999999992, 0.25], "xyz": [-1.32810444, -0.7667814559459376, -2.1415], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.16952, 0.8304799999999999, 0.75], "xyz": [-2.6114999999999986, 2.9896877720742485, -6.4245], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.83048, 0.6609600000000001, 0.25], "xyz": [-3.8948955600000006, -0.7667814559459367, -2.1415000000000006], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.66096, 0.8304799999999999, 0.75], "xyz": [-3.8948955599999993, 0.7667814559459369, -6.424500000000001], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.83048, 0.16952, 0.25], "xyz": [-2.611500000000001, -2.989687772074249, -2.1415000000000006], "label": "Zn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Ohba and Y. Kitano and Y. Komura\",\n    title = \"  The charge-density study of the Laves phases, MgZn$_2$ and MgCu$_2$\",\n    journal = \" Acta Crystallographic C\",\n    volume = \"40\",\n    year = \"1984\",\n    page_first = \"1\",\n    page_last = \"5\",\n    pages = \"1--5\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.547931"}}}, "tags": {"pearson": "hP12", "aflow": "AB2_hP12_194_f_ah", "strukturbericht": "C14", "mineral": "Hexagonal Laves"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.9974786296265814, 1.7165, -1.8188406676191053], [-1.9974786296265816, 1.7165, 1.8188406676191056], [1.9974786296265816, -1.7165, 3.260159332380894]], "a": 3.2006990642670545, "b": 3.200699064267055, "c": 4.1910538052290764, "alpha": 94.30340722273257, "beta": 111.36144403421837, "gamma": 115.13724626937274, "volume": 34.828450864245404}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.10599999999999991, 0.06699999999999992, 0.173], "xyz": [0.42346546948083524, -2.860918169034221e-16, 0.49307277846474956], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8939999999999999, 0.9329999999999998, 0.827], "xyz": [1.574013160145746, 1.7164999999999995, 2.7670865539161444], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. J. Meier and R. B. Helmholdt\",\n    title = \"  Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n    journal = \" Physical Review B\",\n    volume = \"29\",\n    year = \"1984\",\n    page_first = \"1387\",\n    page_last = \"1393\",\n    pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.556706"}}}, "tags": {"pearson": "mC4", "aflow": "A_mC4_12_i", "strukturbericht": "None", "mineral": "alpha oxygen"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.083813469474281, 0.0, -0.8261300488372739], [-3.1911846292181727e-16, 5.2116, 3.1911846292181727e-16], [0.0, 0.0, 5.3173]], "a": 5.1505, "b": 5.2116, "c": 5.3173, "alpha": 90.0, "beta": 99.23, "gamma": 90.0, "volume": 140.88081215021543}, "sites": [{"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.2754, 0.0395, 0.2083], "xyz": [1.400082229493217, 0.2058582, 0.880077374550215], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.7246, 0.5395, 0.29169999999999996], "xyz": [3.683731239981064, 2.8116581999999997, 0.9524425766125114], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.7246, 0.9605, 0.7917], "xyz": [3.6837312399810638, 5.0057418, 3.6110925766125117], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.2754, 0.4605, 0.7083], "xyz": [1.4000822294932167, 2.3999418, 3.5387273745502155], "label": "Zr"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.07, 0.3317, 0.3447], "xyz": [0.3558669428631996, 1.72868772, 1.7750442065813912], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9299999999999999, 0.8317, 0.1553], "xyz": [4.727946526611081, 4.334487719999999, 0.05747574458133557], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9299999999999999, 0.6683, 0.6553], "xyz": [4.727946526611081, 3.48291228, 2.7161257445813356], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.07, 0.1683, 0.8447], "xyz": [0.35586694286319964, 0.87711228, 4.433694206581391], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4496, 0.7569, 0.4792], "xyz": [2.2856825358756363, 3.94466004, 2.176622090042762], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5504, 0.2568999999999999, 0.020799999999999985], "xyz": [2.798130933598644, 1.3388600399999995, -0.34410213888003555], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5504, 0.24309999999999998, 0.5207999999999999], "xyz": [2.798130933598644, 1.2669399599999998, 2.3145478611199644], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4496, 0.7431, 0.9792000000000001], "xyz": [2.2856825358756363, 3.8727399599999996, 4.835272090042762], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. J. Howard and R. J. Hill and B. E. Reichert\",\n    title = \"  Structures of ZrO$_2$ polymorphs at room temperature by high-resolution neutron powder diffraction\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"44\",\n    year = \"1988\",\n    page_first = \"116\",\n    page_last = \"120\",\n    pages = \"116--120\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.564846"}}}, "tags": {"pearson": "mP12", "aflow": "A2B_mP12_14_2e_e", "strukturbericht": "C43", "mineral": "Baddeleyite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-6.158330440712142, 0.0, -3.5691924837779228], [-6.158330440712142, 0.0, 3.6044075162220777], [-3.0791652203560713, 6.1846, 1.802203758111039]], "a": 7.117876706101239, "b": 7.135600000000001, "c": 7.1399211480239755, "alpha": 60.02001815013371, "beta": 75.72635223430666, "gamma": 60.43535627801602, "volume": 273.21954339841204}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4999999999999999, 0.5, 0.0], "xyz": [-6.158330440712141, 0.0, 0.0176075162220779], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7499999999999998, 0.13370000000000004, 0.23259999999999986], "xyz": [-6.15833044071214, 1.438537959999999, -1.775792483777922], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.24999999999999967, 0.8663000000000001, 0.7674], "xyz": [-9.23749566106821, 4.74606204, 3.6132112743331177], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.05989999999999962, 0.5507, 0.24679999999999996], "xyz": [-4.52021454348271, 1.5263592799999997, 2.215936476907006], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4400999999999998, 0.7025, 0.24679999999999994], "xyz": [-7.796446337941571, 1.5263592799999994, 1.4060785555371509], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9400999999999998, 0.44930000000000003, 0.7532000000000001], "xyz": [-10.875611558297642, 4.65824072, -0.3785176863518103], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5598999999999993, 0.2975000000000001, 0.7532000000000001], "xyz": [-7.59937976383878, 4.65824072, 0.4313402350180468], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6717999999999997, 0.9129999999999998, 0.2076], "xyz": [-10.398956782186518, 1.28392296, 1.2671780518926006], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8281999999999999, 0.37940000000000007, 0.2076], "xyz": [-8.076034539949903, 1.28392296, -1.2143555032263673], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3281999999999998, 0.08700000000000008, 0.7924], "xyz": [-4.996869319593832, 4.90067704, 0.5702407386625947], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1717999999999995, 0.6206, 0.7924], "xyz": [-7.319791561830449, 4.90067704, 3.0517742937815635], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5218, 0.2493000000000003, 0.4233999999999999], "xyz": [-6.052407157131895, 2.618559639999999, -0.20077277305694152], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9781999999999998, 0.8272999999999999, 0.4234000000000002], "xyz": [-12.422584165004531, 2.6185596400000013, 0.2535953217231755], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4781999999999996, 0.7506999999999999, 0.5766000000000003], "xyz": [-9.34341894464846, 3.566040360000002, 2.0381915636121377], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.02179999999999971, 0.17269999999999996, 0.5766000000000002], "xyz": [-2.973241936775821, 3.566040360000001, 1.5838234688320205], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9277299999999998, 0.82361, 0.21666], "xyz": [-11.452462370679148, 1.3399554359999999, 0.047844597692711176], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5722699999999998, 0.45972999999999986, 0.2166600000000003], "xyz": [-7.022528951457276, 1.3399554360000017, 0.004977950973522063], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.07226999999999972, 0.17638999999999994, 0.7833399999999999], "xyz": [-3.9433637311012038, 4.844644563999999, 1.7895741928624838], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4277299999999996, 0.54027, 0.7833399999999999], "xyz": [-8.373297150323076, 4.844644563999999, 1.8324408395816736], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4592299999999998, 0.8759600000000001, 0.3159799999999999], "xyz": [-9.195495847462555, 1.9542099079999995, 2.087696887072483], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.04076999999999986, 0.3080600000000001, 0.31598000000000015], "xyz": [-3.121165033961728, 1.9542099080000008, 1.5343181453716745], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5407699999999998, 0.12404000000000015, 0.6840199999999999], "xyz": [-6.200330254317797, 4.230390091999999, -0.2502780965172866], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9592299999999997, 0.6919399999999998, 0.68402], "xyz": [-12.274661067818624, 4.2303900919999995, 0.30310064518352076], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Louise Levien and Charles T. Prewitt\",\n    title = \"  High-pressure crystal structure and compressibility of coesite\",\n    journal = \" American Mineralogist\",\n    volume = \"66\",\n    year = \"1981\",\n    page_first = \"324\",\n    page_last = \"333\",\n    pages = \"324--333\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.586651"}}}, "tags": {"pearson": "mC48", "aflow": "A2B_mC48_15_ae3f_2f", "strukturbericht": "None", "mineral": "Coesite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.05, -3.05, 0.0], [-3.05, 0.0, -3.05], [0.0, -3.05, -3.05]], "a": 4.313351365237939, "b": 4.313351365237939, "c": 4.313351365237939, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 56.745249999999984}, "sites": [{"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.75, 0.7499999999999999, 0.75], "xyz": [-4.574999999999999, -4.574999999999999, -4.574999999999999], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.3749999999999998, 0.37499999999999994, 0.3749999999999999], "xyz": [-2.2874999999999988, -2.2874999999999988, -2.287499999999999], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.3750000000000002, 0.375, 0.875], "xyz": [-2.2875000000000005, -3.8125000000000004, -3.8124999999999996], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.375, 0.875, 0.375], "xyz": [-3.8124999999999996, -2.2874999999999996, -3.8124999999999996], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.875, 0.37499999999999994, 0.375], "xyz": [-3.8124999999999996, -3.8124999999999996, -2.2874999999999996], "label": "Be"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. W. von Batchelder and R. F. Raeuchle\",\n    title = \"  The tetragonal MBe$_{12}$ structure of silver, palladium, platinum and gold\",\n    journal = \" Acta Crystallographica\",\n    volume = \"11\",\n    year = \"1958\",\n    page_first = \"122\",\n    page_last = \"122\",\n    pages = \"122--122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.625311"}}}, "tags": {"pearson": "cF24", "aflow": "AB5_cF24_216_a_ce", "strukturbericht": "C15_b", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 5.37], [-4.709824387044949, 4.411, 1.33363384899929], [-4.709824387044948, -4.411, 1.3336338489992896]], "a": 5.37, "b": 6.589229545250339, "c": 6.589229545250339, "alpha": 84.04552037835815, "beta": 78.32289302924744, "gamma": 78.32289302924741, "volume": 223.1238798872816}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.25, 0.30820000000000003, 0.6918], "xyz": [-4.709824387044948, -1.6920595999999994, 2.67613384899929], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.7500000000000001, 0.6918, 0.3081999999999999], "xyz": [-4.709824387044948, 1.6920596, 5.361133848999291], "label": "Ca"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.25000000000000006, 0.9057999999999999, 0.09419999999999995], "xyz": [-4.709824387044948, 3.5799675999999994, 2.67613384899929], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75, 0.09420000000000003, 0.9057999999999999], "xyz": [-4.709824387044948, -3.5799675999999994, 5.361133848999289], "label": "Fe"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8659000000000001, 0.023499999999999913, 0.19889999999999997], "xyz": [-1.047464943678796, -0.7736894000000002, 4.946483168017442], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6341, 0.8011, 0.9765], "xyz": [-8.372183830411101, -0.7736893999999999, 5.775784529981138], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1341, 0.9765, 0.8010999999999999], "xyz": [-8.372183830411101, 0.7736894000000004, 3.0907845299811374], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3658999999999999, 0.19889999999999983, 0.023499999999999965], "xyz": [-1.0474649436787957, 0.7736893999999993, 2.2614831680174414], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6799, 0.10460000000000004, 0.6223999999999998], "xyz": [-3.424042329381677, -2.284015799999999, 4.620614808222483], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8201, 0.37760000000000016, 0.8954], "xyz": [-5.99560644470822, -2.2840157999999993, 6.101652889776096], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.32010000000000005, 0.8954000000000002, 0.37759999999999994], "xyz": [-5.995606444708221, 2.284015800000001, 3.416652889776097], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.17989999999999998, 0.6224, 0.1045999999999998], "xyz": [-3.4240423293816766, 2.2840158, 1.9356148082224836], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.012400000000000022, 0.3333999999999999, 0.373], "xyz": [-3.3270199470085515, -0.17467560000000038, 1.0086669509330983], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4876, 0.627, 0.6666000000000001], "xyz": [-6.092628827081346, -0.17467560000000024, 4.343600747065481], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9876, 0.6666000000000001, 0.627], "xyz": [-6.092628827081346, 0.17467560000000015, 7.028600747065482], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5124, 0.37300000000000005, 0.3333999999999998], "xyz": [-3.327019947008551, 0.17467560000000118, 3.693666950933098], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7764, 0.19399999999999995, 0.38259999999999994], "xyz": [-2.715684741570117, -0.8319146, 4.93824127733299], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7236, 0.6174, 0.806], "xyz": [-6.70396403251978, -0.8319146000000005, 5.784026420665589], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.22360000000000005, 0.806, 0.6174], "xyz": [-6.70396403251978, 0.8319146000000005, 3.0990264206655898], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.27640000000000003, 0.38260000000000005, 0.19399999999999984], "xyz": [-2.715684741570117, 0.831914600000001, 2.2532412773329904], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael A. Cosca and Donald R. Peacor\",\n    title = \"  Chemistry and structure of esseneite (CaFe$^{3+}$AlSiO$_6$), a new pyroxene produced by pyrometamorphism\",\n    journal = \" American Mineralogist\",\n    volume = \"72\",\n    year = \"1987\",\n    page_first = \"148\",\n    page_last = \"156\",\n    pages = \"148--156\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.642340"}}}, "tags": {"pearson": "mC40", "aflow": "ABC6D2_mC40_15_e_e_3f_f", "strukturbericht": "None", "mineral": "Esseneite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.73155, -2.73155, 0.0], [-2.73155, 0.0, -2.73155], [0.0, -2.73155, -2.73155]], "a": 3.8629950563002278, "b": 3.8629950563002278, "c": 3.8629950563002278, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 40.76218533039775}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.75, 0.7499999999999999, 0.75], "xyz": [-4.097325, -4.097325, -4.097325], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [-1.365775, -1.365775, -1.365775], "label": "F"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. Speziale and T. S. Duffy\",\n    title = \"  Single-crystal elastic constants of fluorite (CaF$_2$) to 9.3 GPa\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"29\",\n    year = \"2002\",\n    page_first = \"465\",\n    page_last = \"472\",\n    pages = \"465--472\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.677895"}}}, "tags": {"pearson": "cF12", "aflow": "AB2_cF12_225_a_c", "strukturbericht": "C1", "mineral": "Fluorite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-7.4319999999999995, -7.432, -1.7763568394002505e-15], [-7.432, 0.0, -7.432000000000001], [8.881784197001252e-16, -7.432, -7.432000000000001]], "a": 10.510435195556843, "b": 10.510435195556843, "c": 10.510435195556843, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 821.0074511360001}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8749999999999996, 0.8750000000000001, 0.8750000000000003], "xyz": [-13.005999999999998, -13.006, -13.006000000000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.12499999999999989, 0.12500000000000006, 0.1250000000000001], "xyz": [-1.8579999999999994, -1.858, -1.8580000000000019], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7375999999999996, 0.7376000000000001, 0.7376], "xyz": [-10.963686399999998, -10.963686399999998, -10.963686400000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7375999999999998, 0.7376, 0.2872000000000001], "xyz": [-10.963686399999998, -7.616313600000001, -7.616313600000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7375999999999998, 0.28719999999999996, 0.7376000000000003], "xyz": [-7.616313599999997, -10.963686400000002, -7.616313600000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2871999999999997, 0.7376, 0.7376000000000001], "xyz": [-7.616313599999997, -7.616313599999999, -10.963686400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.26239999999999997, 0.26239999999999997, 0.2624], "xyz": [-3.900313599999999, -3.9003136, -3.900313600000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.26239999999999997, 0.26240000000000013, 0.7128000000000001], "xyz": [-3.9003136, -7.247686400000001, -7.247686400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.26239999999999997, 0.7128000000000002, 0.2624], "xyz": [-7.247686400000002, -3.9003136, -7.247686400000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7128000000000001, 0.2624000000000001, 0.2624000000000001], "xyz": [-7.247686400000001, -7.247686400000001, -3.900313600000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.00529999999999986, 0.6298999999999998, 0.6299000000000001], "xyz": [-4.720806399999997, -4.7208064, -9.3628336], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6299000000000001, 0.005299999999999924, 0.23489999999999994], "xyz": [-4.720806400000001, -6.427193600000001, -1.7851664000000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6299000000000001, 0.23489999999999991, 0.0052999999999999384], "xyz": [-6.427193600000001, -4.720806400000001, -1.7851664000000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.23489999999999966, 0.6299000000000001, 0.6299], "xyz": [-6.427193599999998, -6.427193599999998, -9.362833600000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6298999999999999, 0.005300000000000073, 0.6299000000000001], "xyz": [-4.720806399999999, -9.3628336, -4.720806400000003], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.00529999999999986, 0.6299, 0.23489999999999994], "xyz": [-4.720806399999999, -1.7851663999999987, -6.427193600000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6299000000000001, 0.23490000000000003, 0.6299], "xyz": [-6.427193600000001, -9.362833600000002, -6.4271936000000025], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.23489999999999978, 0.6298999999999999, 0.005300000000000013], "xyz": [-6.427193599999998, -1.7851663999999985, -4.720806400000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6298999999999999, 0.6298999999999999, 0.005300000000000004], "xyz": [-9.362833599999998, -4.720806399999999, -4.720806400000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6299000000000003, 0.6299, 0.23490000000000005], "xyz": [-9.362833600000004, -6.427193600000003, -6.4271936000000025], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.00529999999999986, 0.2349, 0.6299], "xyz": [-1.7851663999999983, -4.720806399999999, -6.427193600000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2349000000000001, 0.005299999999999782, 0.6299], "xyz": [-1.7851663999999985, -6.427193600000002, -4.7208064], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9946999999999999, 0.37010000000000004, 0.3701000000000004], "xyz": [-10.1431936, -10.143193600000002, -5.501166400000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.37009999999999943, 0.9947000000000003, 0.7651000000000002], "xyz": [-10.143193599999998, -8.436806399999998, -13.078833600000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.37009999999999943, 0.7651000000000002, 0.9947000000000001], "xyz": [-8.436806399999998, -10.143193599999996, -13.078833600000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7651000000000001, 0.37010000000000004, 0.37010000000000026], "xyz": [-8.436806400000002, -8.436806400000004, -5.501166400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.37009999999999965, 0.9947000000000003, 0.3701000000000002], "xyz": [-10.1431936, -5.5011664, -10.143193600000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9946999999999999, 0.3701000000000001, 0.7651000000000001], "xyz": [-10.1431936, -13.078833600000001, -8.436806400000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3700999999999999, 0.7651000000000001, 0.37010000000000015], "xyz": [-8.4368064, -5.501166400000001, -8.436806400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7650999999999994, 0.3701000000000001, 0.9947000000000004], "xyz": [-8.436806399999996, -13.0788336, -10.143193600000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.37009999999999965, 0.37010000000000004, 0.9947000000000003], "xyz": [-5.501166399999997, -10.1431936, -10.143193600000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3700999999999999, 0.3701000000000003, 0.7651000000000002], "xyz": [-5.501166400000001, -8.436806400000002, -8.436806400000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9946999999999999, 0.7651, 0.3701000000000001], "xyz": [-13.0788336, -10.1431936, -8.436806400000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7650999999999994, 0.9947000000000003, 0.3701000000000004], "xyz": [-13.078833599999998, -8.436806399999998, -10.143193600000007], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Gary B. Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n    title = \"  Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"8048\",\n    page_last = \"8053\",\n    pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.778741"}}}, "tags": {"pearson": "cF136", "aflow": "A_cF136_227_aeg", "strukturbericht": "None", "mineral": "Clathrate"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -5.547], [3.4375835652066206e-16, -5.614, -3.4375835652066206e-16], [-4.7915, 2.807, 2.7735]], "a": 5.547, "b": 5.614, "c": 6.207255714081707, "alpha": 116.88573873899605, "beta": 116.53957252064437, "gamma": 90.0, "volume": 149.211421107}, "sites": [{"species": [{"element": "S", "occu": 1.0}], "abc": [0.8818000000000001, 0.673, 0.7636000000000001], "xyz": [-3.6587894000000003, -1.6347968, -2.7735000000000007], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.38180000000000003, 0.09060000000000012, 0.7636000000000001], "xyz": [-3.6587894000000003, 1.6347967999999995, -1.426462503673065e-16], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6182, 0.9094, 0.23639999999999994], "xyz": [-1.1327105999999993, -4.4417968, -2.7735000000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.11819999999999997, 0.32700000000000007, 0.23640000000000005], "xyz": [-1.1327106000000002, -1.1722032000000002, 2.2852200132206234e-16], "label": "S"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.75, 0.0, 0.0], "xyz": [0.0, 0.0, -4.16025], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2500000000000001, 0.0, 0.0], "xyz": [0.0, 0.0, -1.3867500000000006], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Johannes Peters and Bernt Krebs\",\n    title = \"  Silicon disulphide and silicon diselenide: a reinvestigation\",\n    journal = \" Acta Crystallographic B\",\n    volume = \"38\",\n    year = \"1982\",\n    page_first = \"1270\",\n    page_last = \"1272\",\n    pages = \"1270--1272\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.790707"}}}, "tags": {"pearson": "oI12", "aflow": "A2B_oI12_72_j_a", "strukturbericht": "C42", "mineral": "Silicon Disuphide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.5392300000000003, 1.466025124034374, 1.6388866666666675], [-2.5392299999999994, 1.4660251240343736, 1.6388866666666666], [-8.881784197001252e-16, -2.9320502480687476, 1.6388866666666664]], "a": 3.3589980892191327, "b": 3.3589980892191313, "c": 3.3589980892191322, "alpha": 98.21665608141812, "beta": 98.21665608141814, "gamma": 98.21665608141811, "volume": 36.60527096006806}, "sites": [{"species": [{"element": "Po", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Po"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"William H. Beamer and Charles R. Maxwell\",\n    title = \"  Physical Properties of Polonium. II. X-Ray Studies and Crystal Structure\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"17\",\n    year = \"1949\",\n    page_first = \"1293\",\n    page_last = \"1298\",\n    pages = \"1293--1298\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.801823"}}}, "tags": {"pearson": "hR1", "aflow": "A_hR1_166_a", "strukturbericht": "A_i", "mineral": "beta Polonium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.639, -5.639, 0.0], [-5.639, 0.0, -5.639], [0.0, -5.639, -5.639]], "a": 7.974750278221883, "b": 7.974750278221883, "c": 7.974750278221883, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 358.62146423800004}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7850000000000001, 0.7849999999999999, 0.7849999999999999], "xyz": [-8.85323, -8.85323, -8.85323], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7849999999999999, 0.7849999999999998, 0.14500000000000002], "xyz": [-8.85323, -5.24427, -5.244269999999999], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7849999999999999, 0.14499999999999996, 0.7849999999999998], "xyz": [-5.24427, -8.85323, -5.244269999999999], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.14500000000000002, 0.7849999999999999, 0.785], "xyz": [-5.24427, -5.24427, -8.85323], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.21499999999999997, 0.21500000000000005, 0.21500000000000002], "xyz": [-2.42477, -2.42477, -2.4247700000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.21499999999999964, 0.21500000000000008, 0.8550000000000002], "xyz": [-2.4247699999999988, -6.033729999999999, -6.033730000000002], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.21500000000000008, 0.8550000000000001, 0.21500000000000014], "xyz": [-6.033730000000001, -2.4247700000000014, -6.033730000000002], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.855, 0.21500000000000008, 0.21500000000000022], "xyz": [-6.03373, -6.033730000000001, -2.424770000000002], "label": "Ni"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, -2.8195, -2.8195], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-2.8195, 0.0, -2.8195], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5, 1.0, 0.0], "xyz": [-8.4585, -2.8195, -5.639], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5600000000000003, 0.56, 0.1899999999999998], "xyz": [-6.315680000000002, -4.22925, -4.2292499999999995], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.19000000000000028, 0.1899999999999998, 0.5599999999999999], "xyz": [-2.1428200000000004, -4.229250000000001, -4.229249999999999], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.18999999999999995, 0.56, 0.5600000000000002], "xyz": [-4.22925, -4.22925, -6.315680000000001], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.56, 0.18999999999999995, 0.18999999999999995], "xyz": [-4.22925, -4.22925, -2.1428199999999995], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.56, 0.1899999999999999, 0.5600000000000002], "xyz": [-4.22925, -6.315680000000001, -4.22925], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.19000000000000017, 0.56, 0.18999999999999978], "xyz": [-4.229250000000001, -2.14282, -4.2292499999999995], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.44000000000000017, 0.8099999999999999, 0.43999999999999995], "xyz": [-7.048750000000001, -4.962320000000001, -7.04875], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.81, 0.43999999999999995, 0.8100000000000003], "xyz": [-7.048750000000001, -9.135180000000002, -7.048750000000001], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.43999999999999995, 0.44000000000000006, 0.8099999999999998], "xyz": [-4.96232, -7.048749999999999, -7.04875], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.81, 0.8100000000000002, 0.43999999999999995], "xyz": [-9.135180000000002, -7.048750000000001, -7.048750000000001], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.81, 0.44, 0.43999999999999995], "xyz": [-7.048750000000001, -7.048750000000001, -4.96232], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.43999999999999995, 0.8100000000000003, 0.8099999999999999], "xyz": [-7.048750000000001, -7.048749999999999, -9.135180000000002], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. A. Yurko and J. W. Barton and J. Gordon Parr\",\n    title = \"  The crystal structure of Ti$_2$Ni\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"909\",\n    page_last = \"911\",\n    pages = \"909--911\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.878149"}}}, "tags": {"pearson": "cF96", "aflow": "AB2_cF96_227_e_cf", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.705499999999998, -5.7055, 5.705499999999999], [-5.7055, 5.7055, -5.7055], [5.7055, -5.7055, -5.7055]], "a": 9.882215882584227, "b": 9.882215882584228, "c": 9.882215882584228, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 742.9184097654999}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -5.7055], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.5000000000000001, 1.673425204529702e-16], "xyz": [-5.705499999999999, -3.2133500374453844e-16, -2.0322997069943673e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 8.090667591967132e-19, 0.5000000000000001], "xyz": [1.5216161664000084e-15, -5.705500000000001, -1.0775269565499458e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.852749999999999, -2.85275, -2.8527500000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.5000000000000002, 3.35915523700147e-17], "xyz": [-2.8527500000000017, 2.8527500000000003, -2.8527500000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 1.0, 1.0], "xyz": [-2.8527499999999995, -2.85275, -8.558250000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.9999999999999998, 0.0, 0.5], "xyz": [-2.8527499999999972, -8.55825, 2.852749999999998], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.75, 0.7499999999999999], "xyz": [-4.1139314177485173e-16, 4.1139314177485173e-16, -8.55825], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.75, 0.2500000000000001], "xyz": [-5.705499999999999, -6.33437746699883e-16, -2.852750000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.7500000000000001, 5.632021799045454e-17, 0.7500000000000001], "xyz": [1.7436607713250397e-15, -8.558250000000001, -8.5548235162491435e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.2499999999999999, 0.5, 0.7500000000000001], "xyz": [1.7436607713250397e-15, -2.85275, -5.705500000000002], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 0.75, 8.296754747604082e-18], "xyz": [-8.55825, 1.7470747071257623e-16, -1.1575601588376117e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 0.24999999999999992, 0.49999999999999994], "xyz": [-2.8527499999999986, -5.7055, -1.273703365001211e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.4999999999999999, 0.75, 0.75], "xyz": [-2.8527499999999986, -2.8527499999999995, -5.705500000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.9999999999999998, 0.2499999999999999, 0.75], "xyz": [-2.852749999999997, -8.55825, -1.1102230246251565e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 0.5, 0.75], "xyz": [-2.8527499999999995, -5.7055, -2.8527500000000012], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 1.0, 0.25], "xyz": [-8.558249999999997, 2.220446049250313e-16, -2.8527500000000012], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.7500000000000001, 0.75, 0.5], "xyz": [-5.705499999999999, -2.8527500000000003, -2.8527500000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.2499999999999999, 0.75, 1.3918241145774293e-16], "xyz": [-5.705499999999998, 2.8527499999999995, -2.8527500000000017], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.25, 0.25], "xyz": [0.0, 0.0, -2.85275], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.25000000000000006, 0.7500000000000002], "xyz": [1.4889200983247974e-15, -5.705500000000001, -2.8527500000000017], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.25, 1.673425204529702e-16, 0.25000000000000017], "xyz": [5.060674101997619e-16, -2.85275, -2.0603796446749813e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 0.5, 0.2500000000000001], "xyz": [-5.705499999999999, -2.8527500000000003, -1.7436607713250397e-15], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.2499999999999999, 0.24999999999999992, 8.950723698087088e-17], "xyz": [-2.8527499999999977, -3.1962803584417715e-16, -9.237836502695718e-16], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.25, 0.75, 0.5000000000000001], "xyz": [-2.8527499999999986, -6.33437746699883e-16, -5.705500000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.24999999999999994, 0.24999999999999997], "xyz": [-2.852749999999999, -2.85275, -6.368516825006055e-17], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.75, 0.2500000000000001], "xyz": [-2.852749999999999, 2.852749999999999, -5.7055], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.25, 0.5, 0.25], "xyz": [-2.8527499999999995, 0.0, -2.8527500000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.2499999999999999, 1.0, 0.7500000000000001], "xyz": [-2.8527499999999986, 3.269606807521088e-17, -8.558250000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.25, 0.25, 0.5], "xyz": [4.440892098500626e-16, -2.85275, -2.8527500000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.75, 0.25000000000000006, 8.36712602264851e-17], "xyz": [-5.705499999999998, -2.85275, 2.852749999999998], "label": "Ga"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.24999999999999997, 0.7500000000000001], "xyz": [1.426375000000001, -4.2791250000000005, -4.2791250000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 4.455135180063626e-17, 0.7500000000000001], "xyz": [1.426375000000001, -7.131875, -1.4263750000000015], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.24999999999999986, 0.9999999999999998], "xyz": [-1.4263749999999988, -9.984625, -1.4263749999999988], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.2499999999999999, 0.4999999999999999, 0.4999999999999999], "xyz": [-1.4263749999999986, -1.4263749999999993, -4.279125], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.25, 0.25], "xyz": [-4.279124999999999, -4.279125, 1.4263749999999986], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.2500000000000001], "xyz": [1.4263750000000006, -1.4263750000000006, -1.4263750000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.4999999999999999, 0.24999999999999994, 0.49999999999999994], "xyz": [-1.4263749999999982, -4.279125, -1.4263750000000004], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.5, 3.6659130432630534e-17], "xyz": [-7.131874999999999, -1.426375, 1.4263749999999986], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.75, 0.25000000000000006], "xyz": [-4.279124999999999, 1.4263749999999997, -4.2791250000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.49999999999999994, 0.2500000000000001], "xyz": [-4.279124999999999, -1.4263750000000008, -1.4263750000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.7499999999999999, 0.4999999999999999], "xyz": [-7.131874999999998, -4.279125, -1.4263749999999995], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 6.984614942304687e-17, 1.0], "xyz": [4.279125, -7.131874999999999, -4.2791250000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.75, 0.25], "xyz": [-7.131874999999999, -1.4263749999999997, -1.426375000000001], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 9.217028166388836e-17, 0.25000000000000006], "xyz": [-1.4263749999999993, -4.279125, 1.4263749999999988], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.75, 6.984614942304687e-17], "xyz": [-4.279125, 4.279125, -4.279125], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.49999999999999994, 0.49999999999999994], "xyz": [-4.279124999999999, -4.279125, -1.4263750000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.25, 0.75, 0.7499999999999999], "xyz": [-1.4263749999999997, -1.4263749999999993, -7.131875], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.9999999999999999, 0.9999999999999999, 0.7499999999999998], "xyz": [-7.131874999999997, -4.279124999999999, -4.279125], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.7500000000000001, 0.5000000000000001], "xyz": [-4.279124999999999, -1.426375, -4.279125000000001], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.2499999999999999, 0.4999999999999999, 4.726707348802998e-17], "xyz": [-4.279124999999998, 1.4263749999999997, -1.4263750000000004], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 0.25000000000000006, 0.7499999999999999], "xyz": [-1.4263749999999997, -7.131874999999999, -1.4263750000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.4999999999999999, 0.4999999999999999, 0.75], "xyz": [-1.4263749999999982, -4.279125, -4.2791250000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.25, 0.5000000000000001], "xyz": [1.4263750000000006, -1.4263750000000006, -4.2791250000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.75, 1.0, 1.0], "xyz": [-4.279124999999998, -4.279125, -7.131875000000001], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Ellner and K. J. Best and H. Jacobi and K. Schubert\",\n    title = \"  Struktur von Ni$_3$Ga$_4$\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"19\",\n    year = \"1969\",\n    page_first = \"294\",\n    page_last = \"296\",\n    pages = \"294--296\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.930852"}}}, "tags": {"pearson": "cI112", "aflow": "A4B3_cI112_230_af_g", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.412000000000001, -4.177706547856133, -5.907696159086832e-16], [-2.411999999999999, 4.177706547856133, 2.953848079543416e-16], [0.0, 0.0, -15.826]], "a": 4.824000000000001, "b": 4.824, "c": 15.826, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 318.94543557841445}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.95402], "xyz": [0.0, 0.0, -15.09832052], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.45401999999999987], "xyz": [0.0, 0.0, -7.1853205199999985], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.04597999999999991], "xyz": [0.0, 0.0, -0.7276794799999986], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.5459799999999999], "xyz": [0.0, 0.0, -8.64067948], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.1558299999999999], "xyz": [-2.4120241200000003, -1.3925549235968846, -2.466165579999999], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.6558299999999999], "xyz": [-2.4120241199999994, 1.3925549235968846, -10.379165579999999], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.84417], "xyz": [-2.4120241199999994, 1.3925549235968846, -13.35983442], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333, 0.34417], "xyz": [-2.412, -1.3925967006623625, -5.44683442], "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.87486], "xyz": [-2.4120241200000003, -1.3925549235968846, -13.84553436], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.37485999999999997], "xyz": [-2.4120241199999994, 1.3925549235968846, -5.93253436], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.12513999999999992], "xyz": [-2.4120241199999994, 1.3925549235968846, -1.9804656399999987], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333, 0.62514], "xyz": [-2.412, -1.3925967006623625, -9.89346564], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 1.0], "xyz": [-2.412, 0.0, -15.826], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 1.0, 0.5], "xyz": [-3.6179999999999994, 2.0888532739280663, -7.913], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.5, 4.0337184744530695e-33], "xyz": [-3.6180000000000003, -2.0888532739280663, -4.430772119315124e-16], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.412, 0.0, -7.913], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 1.0, 1.0], "xyz": [-3.6179999999999994, 2.0888532739280663, -15.826], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.5, 0.5], "xyz": [-3.6180000000000003, -2.0888532739280663, -7.913], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.8357100000000001, 0.16429, 0.75], "xyz": [-2.4120000000000004, -2.804995730361565, -11.8695], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.16429000000000005, 0.32858, 0.25], "xyz": [-1.18880244, 0.6863554087472838, -3.9565], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.32858, 0.16429, 0.75], "xyz": [-1.1888024400000001, -0.686355408747284, -11.8695], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.16429000000000005, 0.8357100000000001, 0.25], "xyz": [-2.4119999999999995, 2.8049957303615645, -3.9565], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.83571, 0.67142, 0.75], "xyz": [-3.63519756, -0.6863554087472837, -11.8695], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6714200000000001, 0.8357100000000001, 0.2499999999999999], "xyz": [-3.63519756, 0.686355408747284, -3.9564999999999984], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Y. Komura and K. Tokunaga\",\n    title = \"  Structural studies of stacking variants in Mg-base Friauf-Laves phases\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"36\",\n    year = \"1980\",\n    page_first = \"1548\",\n    page_last = \"1554\",\n    pages = \"1548--1554\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.953317"}}}, "tags": {"pearson": "hP24", "aflow": "AB2_hP24_194_ef_fgh", "strukturbericht": "C36", "mineral": "Hexagonal Laves"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 7.859], [-4.638790643867373, 5.2315, 3.7569695870998916], [-4.638790643867372, -5.2315, 3.756969587099891]], "a": 7.859, "b": 7.937366777844212, "c": 7.937366777844211, "alpha": 82.46218544556174, "beta": 61.74952647394664, "gamma": 61.74952647394664, "volume": 381.4418030768179}, "sites": [{"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5, 0.21999999999999997, 0.78], "xyz": [-4.638790643867372, -2.92964, 7.686469587099892], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5, 0.78, 0.21999999999999997], "xyz": [-4.638790643867373, 2.92964, 7.686469587099891], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.24100000000000021, 0.1459999999999999, 0.14599999999999988], "xyz": [-1.354526868009272, 1.3816536803545882e-16, 2.9910541194331692], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.7590000000000001, 0.8539999999999999, 0.854], "xyz": [-7.923054419725472, -5.223719234948021e-16, 12.381885054766615], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.7449999999999999, 0.33699999999999997, 0.3369999999999999], "xyz": [-3.1265448939666087, 2.280537980681174e-16, 8.387152501705325], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.2549999999999999, 0.663, 0.6629999999999999], "xyz": [-6.151036393768136, 4.211213600058272e-16, 6.985786672494455], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.23799999999999988, 0.43399999999999994, 0.4340000000000001], "xyz": [-4.02647027887688, -7.048825967359561e-16, 5.131491601602705], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.7620000000000001, 0.566, 0.5659999999999997], "xyz": [-5.251111008857864, 1.1320131498848696e-15, 10.241447572597076], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.9629999999999999, 0.877, 0.41300000000000003], "xyz": [-5.984039930588911, 2.4274159999999996, 12.414707767358859], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.03700000000000003, 0.587, 0.12299999999999998], "xyz": [-3.293541357145834, 2.4274159999999996, 2.958231406840923], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.037000000000000144, 0.12299999999999989, 0.587], "xyz": [-3.2935413571458336, -2.427416, 2.9582314068409232], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.963, 0.41300000000000003, 0.877], "xyz": [-5.98403993058891, -2.4274159999999996, 12.41470776735886], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5860000000000001, 0.017000000000000015, 0.31700000000000006], "xyz": [-1.5493560750517026, -1.56945, 5.860201842091365], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.41400000000000015, 0.6829999999999998, 0.983], "xyz": [-7.728225212683041, -1.569450000000001, 9.51273733210842], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.41400000000000003, 0.9830000000000001, 0.6829999999999999], "xyz": [-7.728225212683043, 1.5694500000000005, 9.51273733210842], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5859999999999999, 0.3170000000000003, 0.01699999999999989], "xyz": [-1.5493560750517033, 1.569450000000002, 5.860201842091363], "label": "Pu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  The Crystal Structure of Beta Plutonium Metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"16\",\n    year = \"1963\",\n    page_first = \"369\",\n    page_last = \"375\",\n    pages = \"369--375\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.975159"}}}, "tags": {"pearson": "mC34", "aflow": "A_mC34_12_ah3i2j", "strukturbericht": "None", "mineral": "beta Plutonium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.65, 0.0, 3.459627207591273e-16], [-3.459627207591273e-16, 5.65, 3.459627207591273e-16], [0.0, 0.0, 5.65]], "a": 5.65, "b": 5.65, "c": 5.65, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 180.36212500000002}, "sites": [{"species": [{"element": "N", "occu": 1.0}], "abc": [0.05569, 0.05569, 0.05569], "xyz": [0.31464850000000005, 0.31464850000000005, 0.31464850000000005], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.55569, 0.44431, 0.94431], "xyz": [3.1396485000000003, 2.5103515, 5.335351500000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.94431, 0.55569, 0.44431], "xyz": [5.3353515, 3.1396485000000003, 2.5103515000000005], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.44431, 0.94431, 0.55569], "xyz": [2.5103514999999996, 5.3353515, 3.1396485000000007], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.94431, 0.94431, 0.94431], "xyz": [5.3353515, 5.3353515, 5.335351500000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.44431, 0.55569, 0.05569], "xyz": [2.5103515, 3.1396485000000003, 0.3146485000000004], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.05569, 0.44431, 0.55569], "xyz": [0.3146484999999999, 2.5103515, 3.1396485000000003], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.55569, 0.05569, 0.44431], "xyz": [3.1396485000000003, 0.31464850000000005, 2.5103515], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Truman H. Jordan and H. Warren Smith and William E. Streib and William N. Lipscomb\",\n    title = \"  Single-Crystal X-Ray Diffractions Studies of $\\alpha$-N$_2$ and $\\beta$-N$_2$\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"41\",\n    year = \"1964\",\n    page_first = \"756\",\n    page_last = \"759\",\n    pages = \"756--759\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.987617"}}}, "tags": {"pearson": "cP8", "aflow": "A_cP8_205_c", "strukturbericht": "None", "mineral": "Cubic alpha N2"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.046, 0.0, 2.477460474675096e-16], [-2.477460474675096e-16, 4.046, 2.477460474675096e-16], [0.0, 0.0, 4.1394]], "a": 4.046, "b": 4.046, "c": 4.1394, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 67.76245817040001}, "sites": [{"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.5, 0.5, 0.4517], "xyz": [2.023, 2.023, 1.8697669800000003], "label": "Zr"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pb"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.5, 0.8973], "xyz": [2.023, 2.023, 3.7142836200000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.3785], "xyz": [2.023, 0.0, 1.5667629000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.3785], "xyz": [-1.238730237337548e-16, 2.023, 1.5667629000000003], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"B. Noheda and J. A. Gonzalo and L. E. Cross and R. Guo and S.-E. Park and D. E. Cox and G. Shirane\",\n    title = \"  Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr$_{0.52}$Ti$_{0.48}$O$_3$\",\n    journal = \" Physical Review B\",\n    volume = \"61\",\n    year = \"2000\",\n    page_first = \"8687\",\n    page_last = \"8695\",\n    pages = \"8687--8695\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:11.999347"}}}, "tags": {"pearson": "tP5", "aflow": "A3BC_tP5_99_bc_a_b", "strukturbericht": "None", "mineral": "Pb(Zr_(1-x)Ti_x)O3"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.4475000000000007, -4.239194351524827, -5.994646081826294e-16], [-2.447499999999999, 4.239194351524827, 2.997323040913147e-16], [0.0, 0.0, -7.75]], "a": 4.8950000000000005, "b": 4.895, "c": 7.75, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 160.81913671803372}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -5.8125], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, -1.9375], "label": "Ca"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.955], "xyz": [-2.447524475, -1.4130506531937708, -7.40125], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.45499999999999996], "xyz": [-2.4475244749999994, 1.4130506531937703, -3.5262499999999997], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.04500000000000004], "xyz": [-2.4475244749999994, 1.4130506531937703, -0.34875000000000034], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.5449999999999999], "xyz": [-2.4475000000000002, -1.4130930451372858, -4.22375], "label": "In"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. Iandelli\",\n    title = \"  MX$_2$-Verbindungen der Erdalkali- und Seltenen Erdmetalle mit Gallium, Indium und Thallium\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"330\",\n    year = \"1964\",\n    page_first = \"221\",\n    page_last = \"232\",\n    pages = \"221--232\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.012333"}}}, "tags": {"pearson": "hP6", "aflow": "AB2_hP6_194_b_f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.4570000000000007, -4.255648834196732, -6.017914371010093e-16], [-2.456999999999999, 4.255648834196732, 3.0089571855050467e-16], [0.0, 0.0, -5.406]], "a": 4.914000000000001, "b": 4.914, "c": 5.406, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 113.05166875493825}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5300999999999999, 0.5300999999999999, 0.66667], "xyz": [-2.6049113999999993, -8.424966039719896e-17, -3.60401802], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [2.383895370184721e-17, 0.46990000000000004, 0.3333366666666666], "xyz": [-1.1545442999999997, 1.9997293871890445, -1.8020180199999996], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4699, 1.2735160289978398e-18, 3.3333333333551707e-06], "xyz": [-1.1545443000000004, -1.9997293871890442, -1.8020000000400833e-05], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.587, 0.8538, 0.786], "xyz": [-3.5400455999999996, 1.1354071089636881, -4.249116], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2667999999999999, 0.4129999999999999, 0.45266666666666666], "xyz": [-1.6702685999999993, 0.6221758595595623, -2.447116], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.14619999999999989, 0.7331999999999999, 0.1193333333333334], "xyz": [-2.1606857999999987, 2.4980658656734813, -0.6451160000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8538, 0.5870000000000001, 0.5473333333333332], "xyz": [-3.5400456, -1.135407108963688, -2.9588839999999994], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7332000000000001, 0.14620000000000002, 0.21400000000000008], "xyz": [-2.1606858000000004, -2.498065865673482, -1.1568840000000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.41300000000000003, 0.2668000000000001, 0.8806666666666667], "xyz": [-1.6702686000000002, -0.622175859559562, -4.760884], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. M. Hazen and L. W. Finger and R. J. Hemley and H. K. Mao\",\n    title = \"  High-pressure crystal chemistry and amorphization of $\\alpha$-quartz\",\n    journal = \" Solid State Communications\",\n    volume = \"72\",\n    year = \"1989\",\n    page_first = \"507\",\n    page_last = \"511\",\n    pages = \"507--511\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.020177"}}}, "tags": {"pearson": "hP9", "aflow": "A2B_hP9_152_c_a", "strukturbericht": "None", "mineral": "quartz (alpha)"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.526, 0.0, 2.77137570647046e-16], [-4.292387031011473e-16, 7.01, 4.292387031011473e-16], [0.0, 0.0, 12.142]], "a": 4.526, "b": 7.01, "c": 12.142, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 385.23239091999994}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0579, 0.25, 0.6261], "xyz": [0.2620553999999999, 1.7525, 7.6021062], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5579, 0.25, 0.8739], "xyz": [2.5250554, 1.7525, 10.6108938], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9421, 0.75, 0.3739], "xyz": [4.2639446, 5.2575, 4.539893800000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4421, 0.75, 0.1261000000000001], "xyz": [2.0009445999999995, 5.2575, 1.5311062000000015], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2501, 0.25, 0.2063], "xyz": [1.1319526, 1.7525, 2.5048946], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7501, 0.25, 0.29369999999999996], "xyz": [3.3949526, 1.7525, 3.5661053999999996], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7499, 0.75, 0.7937], "xyz": [3.3940473999999994, 5.2575, 9.6371054], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2499, 0.75, 0.7063], "xyz": [1.1310473999999997, 5.2575, 8.5758946], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2619, 0.25, 0.4165], "xyz": [1.1853594, 1.7525, 5.057143], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7619, 0.25, 0.08350000000000002], "xyz": [3.4483593999999997, 1.7525, 1.0138570000000005], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7381, 0.75, 0.5835], "xyz": [3.3406405999999995, 5.2575, 7.084857], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.23809999999999998, 0.75, 0.9165], "xyz": [1.0776405999999996, 5.2575, 11.128143], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0565, 0.0642, 0.8119], "xyz": [0.255719, 0.45004199999999994, 9.858089799999998], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5565, 0.4358, 0.6881], "xyz": [2.518719, 3.054958, 8.3549102], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9435, 0.5642, 0.18810000000000004], "xyz": [4.270281, 3.955042, 2.283910200000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4435, 0.9358, 0.31190000000000007], "xyz": [2.0072809999999994, 6.559958, 3.7870898000000013], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9435, 0.9358, 0.18810000000000004], "xyz": [4.270281, 6.559958, 2.283910200000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4435, 0.5642, 0.31190000000000007], "xyz": [2.0072809999999994, 3.955042, 3.787089800000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0565, 0.4358, 0.8119], "xyz": [0.2557189999999998, 3.054958, 9.858089799999998], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5565, 0.0642, 0.6881], "xyz": [2.518719, 0.45004199999999994, 8.3549102], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2509, 0.0657, 0.0218], "xyz": [1.1355734, 0.46055699999999994, 0.2646956000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7509, 0.4343, 0.4782], "xyz": [3.3985734, 3.0444430000000002, 5.8063044], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7491, 0.5657, 0.9782], "xyz": [3.390426599999999, 3.9655569999999996, 11.8773044], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2491, 0.9343, 0.5218], "xyz": [1.1274265999999995, 6.549443, 6.335695600000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7491, 0.9343, 0.9782], "xyz": [3.390426599999999, 6.549443, 11.8773044], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2491, 0.5657, 0.5218], "xyz": [1.1274265999999997, 3.9655569999999996, 6.3356956], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.2509, 0.4343, 0.0218], "xyz": [1.1355733999999997, 3.0444430000000002, 0.26469560000000025], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7509, 0.0657, 0.4782], "xyz": [3.3985734, 0.46055699999999994, 5.8063044], "label": "Cr"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4594, 0.25, 0.5629], "xyz": [2.0792444, 1.7525, 6.834731799999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9594, 0.25, 0.9371], "xyz": [4.3422444, 1.7525, 11.3782682], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5406, 0.75, 0.43710000000000004], "xyz": [2.4467555999999995, 5.2575, 5.307268200000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.040600000000000025, 0.75, 0.06289999999999996], "xyz": [0.18375559999999977, 5.2575, 0.7637317999999997], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0288, 0.0291, 0.3428], "xyz": [0.1303488, 0.203991, 4.1622775999999995], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5288, 0.4709, 0.1572], "xyz": [2.3933488, 3.3010089999999996, 1.9087224000000003], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9712, 0.5291, 0.6572], "xyz": [4.3956512, 3.708991, 7.9797224], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4712, 0.9709, 0.8428], "xyz": [2.1326511999999993, 6.8060089999999995, 10.2332776], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9712, 0.9709, 0.6572], "xyz": [4.3956512, 6.8060089999999995, 7.9797224], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4712, 0.5291, 0.8428], "xyz": [2.1326511999999993, 3.708991, 10.2332776], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0288, 0.4709, 0.3428], "xyz": [0.1303487999999998, 3.3010089999999996, 4.1622776], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5288, 0.0291, 0.1572], "xyz": [2.3933488, 0.203991, 1.9087224], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. A. Rouault and P. Herpin and M. R. Fruchart\",\n    title = \"  Etude Cristallographique des Carbures Cr$_7$C$_3$ et Mn$_7$C$_3$\",\n    journal = \" Annales de Chimie (Paris)\",\n    volume = \"5\",\n    year = \"1970\",\n    page_first = \"461\",\n    page_last = \"470\",\n    pages = \"461--470\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.036385"}}}, "tags": {"pearson": "oP40", "aflow": "A3B7_oP40_62_cd_3c2d", "strukturbericht": "D10_1", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.89], [7.3364, -0.0, 4.492249388632321e-16], [-4.492249388632321e-16, 7.3364, 4.492249388632321e-16]], "a": 3.89, "b": 7.3364, "c": 7.3364, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 209.37055569440003}, "sites": [{"species": [{"element": "U", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [1.8942859909597176e-32, 0.49999999999999994, 0.49999999999999994], "xyz": [3.6681999999999992, 3.6681999999999997, 4.492249388632321e-16], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.18210000000000004, 0.6820999999999999], "xyz": [1.3359584400000002, 5.004158439999999, 1.9450000000000003], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.6820999999999999, 0.8178999999999998], "xyz": [5.004158439999999, 6.000441559999999, 1.9450000000000007], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.31789999999999996, 0.18210000000000012], "xyz": [2.33224156, 1.3359584400000009, 1.9450000000000003], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.8178999999999998, 0.31789999999999996], "xyz": [6.000441559999999, 2.33224156, 1.9450000000000007], "label": "U"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [3.456403250135232e-32, 0.38409999999999994, 0.8841], "xyz": [2.817911239999999, 6.4861112400000005, 5.697070674663511e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.0, 0.8841, 0.6159], "xyz": [6.4861112400000005, 4.51848876, 3.890000000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [9.81997871594219e-33, 0.1159, 0.38410000000000005], "xyz": [0.8502887599999999, 2.8179112400000004, 2.246124694316161e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.5996187723063943e-32, 0.6159, 0.1159], "xyz": [4.51848876, 0.8502887600000001, 3.2874281026011335e-16], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {K. Remschnig and T. Le Bihan and H. No\\\"{e}l and P. Rogl},\n    title = \"  Structural chemistry and magnetic behavior of binary uranium silicides\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"97\",\n    year = \"1992\",\n    page_first = \"391\",\n    page_last = \"399\",\n    pages = \"391--399\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.049651"}}}, "tags": {"pearson": "tP10", "aflow": "A2B3_tP10_127_g_ah", "strukturbericht": "D5_a", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.228857174448183e-16, 3.64, 2.228857174448183e-16], [-0.0, -0.0, 4.29], [10.42, -0.0, 6.38040982355771e-16]], "a": 3.64, "b": 4.29, "c": 10.42, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 162.714552}, "sites": [{"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.24999999999999997, 0.333, 0.375], "xyz": [3.9074999999999998, 0.9099999999999999, 1.4285700000000003], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.24999999999999997, 0.16699999999999998, 0.875], "xyz": [9.1175, 0.9099999999999999, 0.7164300000000006], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.7499999999999999, 0.667, 0.625], "xyz": [6.5125, 2.7299999999999995, 2.861430000000001], "label": "Ge"}, {"species": [{"element": "Ge", "occu": 1.0}], "abc": [0.7499999999999999, 0.833, 0.12499999999999999], "xyz": [1.3024999999999998, 2.7299999999999995, 3.57357], "label": "Ge"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.38899999999999996, 0.139], "xyz": [1.44838, 0.9099999999999999, 1.66881], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.11099999999999997, 0.639], "xyz": [6.65838, 0.9099999999999999, 0.47619000000000034], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7499999999999999, 0.611, 0.861], "xyz": [8.97162, 2.7299999999999995, 2.621190000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7499999999999999, 0.889, 0.361], "xyz": [3.7616199999999997, 2.7299999999999995, 3.8138100000000006], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  The Crystal Lattice of Germano Sulphide, GeS\",\n    journal = \" Physical Review\",\n    volume = \"40\",\n    year = \"1932\",\n    page_first = \"917\",\n    page_last = \"922\",\n    pages = \"917--922\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.059098"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_62_c_c", "strukturbericht": "B16", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.388], [4.897, -0.0, 2.9985476877122944e-16], [-2.9985476877122944e-16, 4.897, 2.9985476877122944e-16]], "a": 3.388, "b": 4.897, "c": 4.897, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 81.246303292}, "sites": [{"species": [{"element": "Np", "occu": 1.0}], "abc": [1.0, 0.75, 0.25], "xyz": [3.67275, 1.22425, 3.3880000000000003], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [1.0, 0.25, 0.75], "xyz": [1.2242499999999998, 3.67275, 3.3880000000000003], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.375, 0.25, 0.25], "xyz": [1.22425, 1.22425, 1.2705], "label": "Np"}, {"species": [{"element": "Np", "occu": 1.0}], "abc": [0.625, 0.7499999999999999, 0.75], "xyz": [3.6727499999999993, 3.67275, 2.1175000000000006], "label": "Np"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XVIII. Crystal structure studies of neptunium metal at elevated temperatures\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"664\",\n    page_last = \"667\",\n    pages = \"664--667\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.068599"}}}, "tags": {"pearson": "tP4", "aflow": "A_tP4_129_ac", "strukturbericht": "A_d", "mineral": "beta Np"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.8197], [-3.818000000000002, -6.612969983297975, -9.351402958289189e-16], [-3.8179999999999983, 6.612969983297975, 4.675701479144594e-16]], "a": 2.8197, "b": 7.636000000000002, "c": 7.636, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 142.38537240310887}, "sites": [{"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.75, 0.6666699999999999, 0.33334], "xyz": [-3.8180381800000003, -2.204301284532713, -2.1147750000000003], "label": "Zn"}, {"species": [{"element": "Zn", "occu": 1.0}], "abc": [0.25, 0.33333, 0.66666], "xyz": [-3.81796182, 2.204301284532714, -0.704925], "label": "Zn"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.75, 0.66667, 0.6666699999999999], "xyz": [-5.09069212, -9.87690618383198e-16, -2.114775], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.75, 0.9999999999999999, 0.33333000000000007], "xyz": [-5.090653940000001, -4.4086686987652595, -2.1147750000000007], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.75, 0.3333299999999999, 1.0], "xyz": [-5.090653939999998, 4.408668698765261, -2.114775], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.2500000000000001, 0.3333300000000001, 0.3333299999999999], "xyz": [-2.54530788, -1.368862108639417e-15, -0.7049250000000006], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.2500000000000001, 0.9999999999999999, 0.6666700000000001], "xyz": [-6.3633460600000005, -2.2043012845327126, -0.7049250000000009], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.2500000000000001, 0.6666699999999999, 2.42640644476573e-19], "xyz": [-2.545346060000001, -4.40866869876526, -0.704925000000001], "label": "Ag"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Gunnar Bergman and Robert W. Jaross\",\n    title = \"  On the Crystal Structure of the $\\zeta$ Phase in the Silver-Zinc System and the Mechanism of the $\\beta-\\zeta$ Transformation\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"232\",\n    page_last = \"235\",\n    pages = \"232--235\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.078332"}}}, "tags": {"pearson": "hP9", "aflow": "A2B_hP9_147_g_ad", "strukturbericht": "B_b", "mineral": "zeta silver zinc"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.021117515357045, 1.7113, -1.1829393102002173], [-2.021117515357045, 1.7113, 1.1829393102002175], [2.021117515357045, -1.7113, 3.9458606897997823]], "a": 2.900484289304116, "b": 2.900484289304116, "c": 4.752186894913777, "alpha": 99.79849377291863, "beta": 104.75860966315359, "gamma": 107.6852853727085, "volume": 35.47835505318337}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 1.0, 7.784790343517808e-18], "xyz": [-1.0105587576785224, 2.5669500000000003, 0.5914696551001088], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [4.295712094341282e-18, 1.0, 0.5], "xyz": [-1.0105587576785224, 0.85565, 3.1558696551001084], "label": "Cu"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.41840000000000005, 0.6684000000000001, 0.24999999999999997], "xyz": [-1.6711958248808013e-16, 1.4320158400000005, 1.2822], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5816, 0.3316000000000001, 0.75], "xyz": [2.0211175153570444, 0.2792841600000001, 2.6636606897997828], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. \\AAsbrink and L.-J. Norrby\",\n    title = \"  A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"8\",\n    page_last = \"15\",\n    pages = \"8--15\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.089900"}}}, "tags": {"pearson": "mC8", "aflow": "AB_mC8_15_c_e", "strukturbericht": "B26", "mineral": "Tenorite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.7899999999999996, -3.79, 3.7899999999999996], [-3.7900000000000005, 3.79, -3.79], [3.7900000000000005, -3.79, -3.79]], "a": 6.564472560686045, "b": 6.5644725606860455, "c": 6.5644725606860455, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 217.759756}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.8160000000000001, 0.3090000000000001, 0.12500000000000033], "xyz": [-3.7899999999999996, -2.3952800000000014, 1.4477799999999983], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.18400000000000005, 0.6909999999999998, 0.8749999999999999], "xyz": [3.0087043967341737e-16, -1.3947200000000004, -5.237779999999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.8160000000000001, 0.6909999999999997, 0.507], "xyz": [-3.7899999999999987, -2.3952800000000014, -1.4477799999999992], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.18399999999999994, 0.3090000000000003, 0.4930000000000003], "xyz": [5.117861689996063e-16, -1.39472, -2.3422200000000024], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.12500000000000022, 0.8160000000000001, 0.30900000000000016], "xyz": [-2.3952800000000005, 1.447779999999999, -3.79], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5070000000000001, 0.8160000000000001, 0.6910000000000001], "xyz": [-2.3952800000000005, -1.4477800000000003, -3.7900000000000005], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.493, 0.18399999999999972, 0.30900000000000016], "xyz": [-1.394719999999998, -2.342220000000002, 3.531752668095578e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.875, 0.18399999999999986, 0.6910000000000003], "xyz": [-1.3947199999999975, -5.237780000000002, -7.040057425911073e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.30900000000000016, 0.12500000000000006, 0.8160000000000003], "xyz": [1.4477800000000005, -3.7900000000000014, -2.395280000000001], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3090000000000003, 0.4930000000000001, 0.18400000000000005], "xyz": [-2.3422200000000015, -7.80362441332727e-16, -1.3947199999999997], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6910000000000001, 0.8750000000000001, 0.1840000000000002], "xyz": [-5.23778, -6.40196784473801e-16, -1.3947200000000013], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6910000000000001, 0.507, 0.8160000000000003], "xyz": [-1.4477799999999987, -3.7900000000000014, -2.3952800000000014], "label": "Al"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "W"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. Adam and J. B. Rich\",\n    title = \"  The crystal structure of WAl$_{12}$, MoAl$_{12}$ and (Mn, Cr)Al$_{12}$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"813\",\n    page_last = \"816\",\n    pages = \"813--816\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.110521"}}}, "tags": {"pearson": "cI26", "aflow": "A12B_cI26_204_g_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 5.03], [8.74, -0.0, 5.351706512273934e-16], [-5.351706512273934e-16, 8.74, 5.351706512273934e-16]], "a": 5.03, "b": 8.74, "c": 8.74, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 384.22962800000005}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.24999999999999997, 0.7499999999999999, 0.25], "xyz": [6.554999999999999, 2.185, 1.2575000000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.25, 0.7499999999999999], "xyz": [2.1849999999999996, 6.554999999999999, 3.7725000000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1685, 0.004799999999999999, 0.9952], "xyz": [0.041951999999999455, 8.698048, 0.8475550000000006], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3315, 0.0048, 0.5048], "xyz": [0.041951999999999726, 4.411952, 1.6674450000000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3315, 0.4951999999999999, 0.9952], "xyz": [4.328047999999998, 8.698048, 1.6674450000000007], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1685, 0.49520000000000003, 0.5048], "xyz": [4.328048000000001, 4.411952, 0.8475550000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8314999999999999, 0.5048, 0.4952], "xyz": [4.411952, 4.328048, 4.1824449999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6685, 0.5048, 0.0048], "xyz": [4.411952, 0.041951999999999996, 3.3625550000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6685, 0.9952, 0.4952], "xyz": [8.698048, 4.328048, 3.362555000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8314999999999999, 0.9952, 0.0048], "xyz": [8.698048, 0.041951999999999996, 4.182445], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.628, 0.1305, 0.8695], "xyz": [1.1405699999999996, 7.599430000000001, 3.1588400000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8719999999999999, 0.13049999999999998, 0.6305], "xyz": [1.1405699999999994, 5.5105699999999995, 4.386159999999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.872, 0.3695, 0.8695], "xyz": [3.22943, 7.599430000000001, 4.386160000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.628, 0.3695, 0.6305], "xyz": [3.22943, 5.5105699999999995, 3.1588400000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.372, 0.6305, 0.3695], "xyz": [5.5105699999999995, 3.2294300000000002, 1.8711600000000008], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1280000000000001, 0.6305, 0.1305], "xyz": [5.5105699999999995, 1.14057, 0.6438400000000011], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1280000000000001, 0.8695, 0.3695], "xyz": [7.599430000000001, 3.2294300000000002, 0.6438400000000013], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.372, 0.8695, 0.1305], "xyz": [7.599430000000001, 1.14057, 1.8711600000000006], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1635, 0.1695, 0.5228], "xyz": [1.48143, 4.569272000000001, 0.8224050000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3365, 0.1695, 0.9771999999999998], "xyz": [1.4814299999999998, 8.540728, 1.6925950000000007], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3365, 0.3305, 0.5228], "xyz": [2.8885699999999996, 4.569272000000001, 1.6925950000000007], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.16349999999999998, 0.3305, 0.9771999999999998], "xyz": [2.8885699999999996, 8.540728, 0.8224050000000007], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8365, 0.9771999999999998, 0.33049999999999996], "xyz": [8.540728, 2.8885699999999996, 4.207595000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6635, 0.9771999999999998, 0.1695], "xyz": [8.540728, 1.4814300000000002, 3.3374050000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6635, 0.5228, 0.33049999999999996], "xyz": [4.569272000000001, 2.8885699999999996, 3.3374050000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8364999999999999, 0.5228, 0.1695], "xyz": [4.569272000000001, 1.4814300000000002, 4.2075949999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8365, 0.8305, 0.4771999999999999], "xyz": [7.258570000000001, 4.1707279999999995, 4.207595000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6635, 0.8305, 0.02280000000000015], "xyz": [7.258570000000001, 0.1992720000000013, 3.3374050000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6635, 0.6694999999999999, 0.4771999999999999], "xyz": [5.851429999999999, 4.1707279999999995, 3.337405000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8364999999999999, 0.6694999999999999, 0.02280000000000015], "xyz": [5.851429999999999, 0.1992720000000013, 4.2075949999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1635, 0.022800000000000153, 0.6694999999999999], "xyz": [0.19927200000000098, 5.851429999999999, 0.8224050000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3365, 0.022800000000000153, 0.8305], "xyz": [0.1992720000000009, 7.258570000000001, 1.6925950000000007], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3365, 0.47719999999999996, 0.6694999999999999], "xyz": [4.1707279999999995, 5.851429999999999, 1.692595000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.16349999999999998, 0.47719999999999985, 0.8305], "xyz": [4.170727999999998, 7.258570000000001, 0.8224050000000006], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1485, 0.07529999999999999, 0.33829999999999993], "xyz": [0.6581219999999998, 2.9567419999999993, 0.7469550000000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.35150000000000003, 0.0753, 0.1617], "xyz": [0.658122, 1.4132580000000001, 1.7680450000000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.35150000000000003, 0.42469999999999997, 0.33829999999999993], "xyz": [3.711878, 2.9567419999999993, 1.7680450000000008], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1485, 0.42469999999999997, 0.1617], "xyz": [3.711878, 1.4132580000000001, 0.7469550000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8514999999999999, 0.1617, 0.42469999999999997], "xyz": [1.413258, 3.711878, 4.2830449999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6485, 0.1617, 0.0753], "xyz": [1.4132580000000001, 0.6581220000000001, 3.261955], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6485, 0.3382999999999999, 0.42469999999999997], "xyz": [2.9567419999999984, 3.711878, 3.2619550000000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8514999999999999, 0.33829999999999993, 0.0753], "xyz": [2.9567419999999993, 0.6581220000000001, 4.2830449999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8515, 0.9246999999999999, 0.6617], "xyz": [8.081878, 5.783258, 4.283045000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6485, 0.9246999999999999, 0.8382999999999999], "xyz": [8.081878, 7.326741999999999, 3.261955000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6485, 0.5753, 0.6617], "xyz": [5.028122000000001, 5.783258, 3.261955000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8515, 0.5752999999999999, 0.8382999999999999], "xyz": [5.028121999999999, 7.326741999999999, 4.283045000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1485, 0.8382999999999999, 0.5753], "xyz": [7.326741999999999, 5.028122000000001, 0.7469550000000008], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.35150000000000003, 0.8382999999999999, 0.9246999999999999], "xyz": [7.3267419999999985, 8.081878, 1.7680450000000012], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.35150000000000003, 0.6617, 0.5753], "xyz": [5.783258, 5.028122000000001, 1.768045000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1485, 0.6617, 0.9246999999999999], "xyz": [5.783257999999999, 8.081878, 0.7469550000000008], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. L. Hoard and R. E. Hughes and D. E. Sands\",\n    title = \"  The Structure of Tetragonal Boron\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"80\",\n    year = \"1958\",\n    page_first = \"4507\",\n    page_last = \"4515\",\n    pages = \"4507--4515\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.155938"}}}, "tags": {"pearson": "tP50", "aflow": "A_tP50_134_b2m2n", "strukturbericht": "A_g", "mineral": "T-50 Boron"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.4910000000000008, -2.582487754085197, -3.6518967550574073e-16], [-1.4909999999999994, 2.582487754085197, 1.8259483775287037e-16], [0.0, 0.0, -13.87]], "a": 2.982000000000001, "b": 2.982, "c": 13.87, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 106.81257155480014}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -6.935], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -10.4025], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.0, 0.0, 0.2499999999999999], "xyz": [0.0, 0.0, -3.4674999999999985], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.2499999999999999], "xyz": [-1.49101491, -0.8608206430692182, -3.4674999999999985], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.75], "xyz": [-1.4910149099999996, 0.8608206430692185, -10.4025], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.472], "xyz": [-1.49101491, -0.8608206430692182, -6.546639999999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.972], "xyz": [-1.4910149099999996, 0.8608206430692185, -13.481639999999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.528], "xyz": [-1.4910149099999996, 0.8608206430692185, -7.32336], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333, 0.028000000000000025], "xyz": [-1.491, -0.8608464679467591, -0.3883600000000005], "label": "B"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.861], "xyz": [-1.49101491, -0.8608206430692182, -11.94207], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.3609999999999999], "xyz": [-1.4910149099999996, 0.8608206430692185, -5.007069999999998], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.1389999999999999], "xyz": [-1.4910149099999996, 0.8608206430692185, -1.9279299999999986], "label": "W"}, {"species": [{"element": "W", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333, 0.639], "xyz": [-1.491, -0.8608464679467591, -8.86293], "label": "W"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structures of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.177420"}}}, "tags": {"pearson": "hP14", "aflow": "A5B2_hP14_194_abdf_f", "strukturbericht": "D8_h", "mineral": "Tungsten boride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.6823585403286765e-16, 2.7475, 2.59], [1.6823585403286765e-16, -2.7475, 2.59], [3.04, -0.0, -2.59]], "a": 3.775825240924161, "b": 3.775825240924161, "c": 3.993707550635124, "alpha": 116.41359729414437, "beta": 116.41359729414441, "gamma": 93.38040934864273, "volume": 43.265432}, "sites": [{"species": [{"element": "F", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "F"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.49999999999999994, 0.5, 1.0], "xyz": [3.04, -2.220446049250313e-16, 0.0], "label": "Tl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. A. A. Ketelaar\",\n    title = \"  Die Kristallstruktur des Thallofluorids\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"92\",\n    year = \"1935\",\n    page_first = \"30\",\n    page_last = \"38\",\n    pages = \"30--38\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.194495"}}}, "tags": {"pearson": "oF8", "aflow": "AB_oF8_69_a_b", "strukturbericht": "B24", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.4940000000000007, -4.319734714076781, -0.0], [2.493999999999999, -4.319734714076781, -0.0], [-4.440892098500626e-16, -2.879823142717854, 5.687000000000001]], "a": 4.988000000000001, "b": 4.988, "c": 6.374586287229419, "alpha": 66.9682551427989, "beta": 66.9682551427989, "gamma": 59.999999999999986, "volume": 122.53686061894584}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.7500000000000001, 0.75, 0.7499999999999999], "xyz": [-1.887379141862766e-15, -8.639469428153562, 4.26525], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.25000000000000044, 0.24999999999999978, 0.24999999999999956], "xyz": [-2.219113781620763e-15, -2.8798231427178536, 1.4217499999999978], "label": "C"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.5000000000000002, 0.5, 0.4999999999999998], "xyz": [-1.5543122344752192e-15, -5.759646285435709, 2.8434999999999993], "label": "Ca"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.006700000000000372, 0.49329999999999985, 0.7499999999999996], "xyz": [1.213580399999998, -4.31973471407678, 4.265249999999998], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7500000000000002, 0.006700000000000039, 0.7499999999999999], "xyz": [-1.853790200000001, -5.428610615180292, 4.26525], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4933000000000003, 0.7500000000000003, 0.7499999999999996], "xyz": [0.6402097999999985, -7.530593527050054, 4.265249999999998], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9933000000000001, 0.5067000000000004, 0.24999999999999978], "xyz": [-1.2135804000000006, -7.199557856794636, 1.421749999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.25000000000000044, 0.9933000000000002, 0.24999999999999956], "xyz": [1.8537901999999982, -6.090681955691127, 1.4217499999999978], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5067000000000002, 0.2500000000000001, 0.24999999999999978], "xyz": [-0.6402098000000008, -3.9886990438213648, 1.421749999999999], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. A. Markgraf and R. J. Reeder\",\n    title = \"  High-temperature structure refinements of calcite and magnesite\",\n    journal = \" American Mineralogist\",\n    volume = \"70\",\n    year = \"1985\",\n    page_first = \"590\",\n    page_last = \"600\",\n    pages = \"590--600\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.224634"}}}, "tags": {"pearson": "hR10", "aflow": "ABC3_hR10_167_a_b_e", "strukturbericht": "G0_1", "mineral": "Calcite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.7292899999999993, -2.72929, 2.7292899999999998], [-2.72929, 2.72929, -2.72929], [2.72929, -2.72929, -2.72929]], "a": 4.727268948589661, "b": 4.7272689485896615, "c": 4.7272689485896615, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 81.32218580488437}, "sites": [{"species": [{"element": "F", "occu": 1.0}], "abc": [0.6699999999999998, 0.6699999999999999, 0.6699999999999999], "xyz": [-1.828624299999999, -1.8286242999999998, -1.8286243000000006], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.9999999999999998, 3.094642139476069e-17, 0.3300000000000002], "xyz": [-1.8286242999999984, -3.6299557000000005, 1.8286242999999989], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.0, 0.3300000000000002, 1.1102230246251565e-16], "xyz": [-0.9006657000000002, 0.9006657000000002, -0.9006657000000009], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.32999999999999985, 0.9999999999999999, 0.9999999999999999], "xyz": [-0.9006656999999992, -0.9006656999999997, -4.5579143], "label": "F"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Maso Atoji and William N. Lipscomb\",\n    title = \"  The structure of SiF$_4$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"597\",\n    page_last = \"597\",\n    pages = \"597--597\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.242025"}}}, "tags": {"pearson": "cI10", "aflow": "A4B_cI10_217_c_a", "strukturbericht": "None", "mineral": "Silicon tetrafluoride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.3119999999999994, -3.3945, -3.4942234796671855e-16], [-2.312, 3.3945, 6.62840080038505e-17], [0.0, 0.0, -12.445]], "a": 4.107063945204652, "b": 4.107063945204652, "c": 12.445, "alpha": 90.0, "beta": 90.0, "gamma": 111.48230588445054, "volume": 195.33881075999997}, "sites": [{"species": [{"element": "Br", "occu": 1.0}], "abc": [0.667, 0.33299999999999996, 2.3873395226007403e-33], "xyz": [-2.3119999999999994, -1.133763, -2.109921314285191e-16], "label": "Br"}, {"species": [{"element": "Br", "occu": 1.0}], "abc": [0.33299999999999996, 0.667, 0.5], "xyz": [-2.312, 1.133763, -6.2225], "label": "Br"}, {"species": [{"element": "Br", "occu": 1.0}], "abc": [0.9390000000000001, 0.06099999999999998, 0.866], "xyz": [-2.3119999999999994, -2.980371, -10.777370000000001], "label": "Br"}, {"species": [{"element": "Br", "occu": 1.0}], "abc": [0.06099999999999994, 0.9390000000000001, 0.3659999999999999], "xyz": [-2.312, 2.9803710000000003, -4.554869999999998], "label": "Br"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.605, 0.395, 0.6339999999999999], "xyz": [-2.3119999999999994, -0.7128449999999998, -7.890129999999999], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.395, 0.605, 0.1339999999999999], "xyz": [-2.312, 0.7128449999999998, -1.6676299999999988], "label": "Hg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Braekken\",\n    title = \"  Zur Kristallstruktur des Quecksilberbromids HgBr$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"81\",\n    year = \"1932\",\n    page_first = \"152\",\n    page_last = \"154\",\n    pages = \"152--154\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.253488"}}}, "tags": {"pearson": "oC12", "aflow": "A2B_oC12_36_2a_a", "strukturbericht": "C24", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.526000000000001, -4.375160339918985, -6.186915629292428e-16], [-2.5259999999999985, 4.375160339918985, 3.093457814646214e-16], [0.0, 0.0, -8.27]], "a": 5.052000000000001, "b": 5.052, "c": 8.27, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 182.79437400822877}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6666700000000001, 0.3333399999999999, 0.938], "xyz": [-2.5260252600000004, -1.458372196105196, -7.75726], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.43799999999999994], "xyz": [-2.52602526, 1.4583721961051952, -3.6222599999999994], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.062000000000000055], "xyz": [-2.52602526, 1.4583721961051952, -0.5127400000000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6666700000000001, 0.33332999999999996, 0.562], "xyz": [-2.5260000000000002, -1.4584159477085952, -4.647740000000001], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6666700000000001, 0.3333399999999999, 0.75], "xyz": [-2.5260252600000004, -1.458372196105196, -6.2025], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.25], "xyz": [-2.52602526, 1.4583721961051952, -2.0675], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.5, 1.0], "xyz": [-2.526, 0.0, -8.27], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 1.0, 0.5], "xyz": [-3.788999999999999, 2.1875801699594923, -4.135], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.2634580556976804e-17, 0.49999999999999994, 2.6341598851859547e-33], "xyz": [-1.2629999999999992, 2.187580169959492, 1.5467289073231065e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.526, 0.0, -4.135], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 1.0, 1.0], "xyz": [-3.788999999999999, 2.1875801699594923, -8.27], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.2634580556976804e-17, 0.49999999999999994, 0.5], "xyz": [-1.2629999999999992, 2.187580169959492, -4.135], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Kuniaki Kihara\",\n    title = \"  Thermal change in unit-cell dimensions, and a hexagonal structure of tridymite\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"148\",\n    year = \"1978\",\n    page_first = \"237\",\n    page_last = \"253\",\n    pages = \"237--253\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.267540"}}}, "tags": {"pearson": "hP12", "aflow": "A2B_hP12_194_cg_f", "strukturbericht": "C10", "mineral": "beta Tridymite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.1995], [3.8611, -0.0, 2.3642418780939227e-16], [-2.3642418780939227e-16, 3.8611, 2.3642418780939227e-16]], "a": 3.1995, "b": 3.8611, "c": 3.8611, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 47.698444225395}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.49999999999999994, 0.5, 0.5], "xyz": [1.9305499999999998, 1.93055, 1.5997500000000002], "label": "Ca"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [4.30063436612076e-34, 1.0, 0.5], "xyz": [3.8611, 1.93055, 3.546362817140884e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [4.30063436612076e-34, 0.5, 0.0], "xyz": [1.93055, 0.0, 1.1821209390469614e-16], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Siegrist and S. M. Zahurak and D. W. Murphy and R. S. Roth\",\n    title = \"  The parent structure of the layered high-temperature superconductors\",\n    journal = \" Nature\",\n    volume = \"334\",\n    year = \"1988\",\n    page_first = \"231\",\n    page_last = \"232\",\n    pages = \"231--232\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.279220"}}}, "tags": {"pearson": "tP4", "aflow": "ABC2_tP4_123_d_a_f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.177849999999999, -3.17785, 3.1778499999999994], [-3.17785, 3.17785, -3.17785], [3.17785, -3.17785, -3.17785]], "a": 5.504197658832756, "b": 5.504197658832757, "c": 5.504197658832757, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 128.36900443484643}, "sites": [{"species": [{"element": "Co", "occu": 1.0}], "abc": [0.4119999999999999, 0.4119999999999999, 0.41200000000000003], "xyz": [-1.309274199999999, -1.3092742000000002, -1.3092742000000002], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [8.303625603664833e-18, 0.5, 0.08799999999999998], "xyz": [-1.3092742, 1.3092742, -1.8685758], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.5, 0.08800000000000012, 1.5834664537429464e-16], "xyz": [-1.8685757999999995, -1.3092742, 1.3092741999999988], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [0.08800000000000008, 1.1470945046522652e-16, 0.5000000000000002], "xyz": [1.3092742000000002, -1.8685758000000006, -1.3092742000000008], "label": "Co"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.9306, 0.9306, 0.9306], "xyz": [-2.957307209999999, -2.9573072099999997, -2.95730721], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.9999999999999998, 0.4999999999999999, 0.5694000000000001], "xyz": [-2.957307209999997, -3.39839279, -0.2205427900000013], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5, 0.5693999999999999, 7.456227532889181e-17], "xyz": [-3.3983927899999986, 0.22054278999999943, -0.22054279000000016], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.5693999999999999, 1.0, 0.5], "xyz": [-3.398392789999999, -0.22054278999999966, -2.9573072100000006], "label": "U"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"N. C. Baenziger and R. E. Rundle and A. I. Snow and A. S. Wilson\",\n    title = \"  Compounds of uranium with the transition metals of the first long period\",\n    journal = \" Acta Crystallographica\",\n    volume = \"3\",\n    year = \"1950\",\n    page_first = \"34\",\n    page_last = \"40\",\n    pages = \"34--40\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.294182"}}}, "tags": {"pearson": "cI16", "aflow": "AB_cI16_199_a_a", "strukturbericht": "B_a", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.8, 0.0, 1.7145055188062944e-16], [-1.7145055188062944e-16, 2.8, 1.7145055188062944e-16], [0.0, 0.0, 3.67]], "a": 2.8, "b": 2.8, "c": 3.67, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 28.772799999999997}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [1.4, 1.4, 1.8350000000000002], "label": "Cu"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Revised Unit-Cell Dimensions, Space Group, and Chemical Formula of Some Metallic Materials\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"28\",\n    year = \"1990\",\n    page_first = \"751\",\n    page_last = \"755\",\n    pages = \"751--755\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.303315"}}}, "tags": {"pearson": "tP2", "aflow": "AB_tP2_123_a_d", "strukturbericht": "L1_0", "mineral": "Tetraauricupride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.289, -0.0, -0.0], [-3.2385784603451756e-16, 5.289, 3.2385784603451756e-16], [-2.6444999999999994, -2.6445, 5.2115]], "a": 5.289, "b": 5.289, "c": 6.414553199561135, "alpha": 114.34723961800955, "beta": 114.34723961800955, "gamma": 90.0, "volume": 145.7840046915}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.24999999999999997, 0.75, 0.49999999999999994], "xyz": [-7.524536549397002e-17, 2.6445, 2.60575], "label": "Cu"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.6445, 2.6445, 1.6192892301725878e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75, 0.25, 0.5], "xyz": [2.6445, 0.0, 2.60575], "label": "Fe"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3824000000000001, 0.375, 0.24999999999999994], "xyz": [1.3613886000000006, 1.3222500000000001, 1.3028749999999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8675999999999998, 0.8749999999999999, 0.24999999999999978], "xyz": [3.927611399999999, 3.96675, 1.3028749999999991], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.625, 0.13240000000000005, 0.75], "xyz": [1.3222500000000004, -1.2831113999999997, 3.9086250000000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.12500000000000006, 0.6176, 0.75], "xyz": [-1.3222499999999995, 1.2831114000000003, 3.9086250000000002], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. R. Hall and J. M. Stewart\",\n    title = \"  The Crystal Structure Refinement of Chalcopyrite, CuFeS$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"29\",\n    year = \"1973\",\n    page_first = \"579\",\n    page_last = \"585\",\n    pages = \"579--585\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.319553"}}}, "tags": {"pearson": "tI16", "aflow": "ABC2_tI16_122_a_b_d", "strukturbericht": "E1_1", "mineral": "Chalcopyrite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.1587, -0.0, -0.0], [-1.5793499999999998, -2.8841, -0.0], [-1.57935, -0.0, 5.081]], "a": 3.1587, "b": 3.2882182458741998, "c": 5.3207995097071645, "alpha": 81.80358082879168, "beta": 72.73295376261906, "gamma": 61.29462966699074, "volume": 46.28794389027001}, "sites": [{"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.8749999999999998, 0.75, 0.25], "xyz": [-4.343212499999999, -2.163075, 1.27025], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.12499999999999978, 0.25, 0.7499999999999999], "xyz": [-1.974187499999999, -0.721025, 3.8107499999999996], "label": "Pu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XXIV. The crystal structure and thermal expansion of $\\gamma$-plutonium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"431\",\n    page_last = \"433\",\n    pages = \"431--433\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.332444"}}}, "tags": {"pearson": "oF8", "aflow": "A_oF8_70_a", "strukturbericht": "None", "mineral": "gamma plutonium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.4540000000000006, -4.250452681774027, -0.0], [2.453999999999999, -4.250452681774026, -0.0], [-4.440892098500626e-16, -2.8336351211826845, 4.18853]], "a": 4.908000000000002, "b": 4.908, "c": 5.057002230659979, "alpha": 60.969985073129514, "beta": 60.969985073129514, "gamma": 59.999999999999986, "volume": 87.37785318740524}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.9896000000000001, 0.3427100000000003, 0.6780899999999999], "xyz": [-1.5874680600000006, -7.584380251777121, 2.8402003076999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9895999999999999, 0.9896000000000001, 0.6780899999999999], "xyz": [-1.4515647350776817e-15, -10.33395558708992, 2.8402003076999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3427100000000001, 0.9895999999999998, 0.6780900000000001], "xyz": [1.5874680599999977, -7.584380251777119, 2.8402003077000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.010400000000000187, 0.6572899999999999, 0.3219099999999999], "xyz": [1.5874680599999984, -3.7501602329536174, 1.3483296922999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.010400000000000631, 0.010399999999999854, 0.3219099999999999], "xyz": [-2.0699239211552363e-15, -1.0005848976408196, 1.3483296922999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6572900000000006, 0.010400000000000187, 0.3219099999999997], "xyz": [-1.5874680600000015, -3.7501602329536206, 1.3483296922999988], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7794000000000001, 0.36770000000000025, 0.07350000000000001], "xyz": [-1.0103118000000006, -5.083966452669915, 0.30785695500000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7794000000000001, 0.7794000000000001, 0.07350000000000012], "xyz": [-1.4826827765546115e-15, -6.83387782175628, 0.3078569550000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.36770000000000014, 0.7794000000000002, 0.07349999999999968], "xyz": [1.010311799999999, -5.083966452669913, 0.30785695499999866], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.22060000000000013, 0.6322999999999999, 0.9265000000000001], "xyz": [1.010311799999998, -6.2505740320608245, 3.8806730450000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.22060000000000013, 0.2205999999999999, 0.9265000000000001], "xyz": [-1.2928747850082799e-15, -4.500662662974458, 3.8806730450000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6323000000000001, 0.2205999999999999, 0.9265000000000002], "xyz": [-1.0103118000000013, -6.2505740320608245, 3.880673045000001], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"B. F. Decker and J. S. Kasper\",\n    title = \"  The crystal structure of a simple rhombohedral form of boron\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"503\",\n    page_last = \"506\",\n    pages = \"503--506\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.356260"}}}, "tags": {"pearson": "hR12", "aflow": "A_hR12_166_2h", "strukturbericht": "None", "mineral": "alpha boron"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.0085000000000015, -5.210874854570969, -7.368699790469624e-16], [-3.008499999999999, 5.210874854570969, 3.684349895234812e-16], [0.0, 0.0, -17.3]], "a": 6.017000000000003, "b": 6.017000000000001, "c": 17.3, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 542.421328199196}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.11109999999999987, 0.22219999999999984, 0.66667], "xyz": [-1.002733049999999, 0.5789281963428345, -11.533391], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.11109999999999998, 0.8888999999999999, 0.3333366666666666], "xyz": [-3.008499999999999, 4.0530184618853, -5.7667243333333325], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.7778, 0.8889, 3.3333333333551707e-06], "xyz": [-5.0142669500000006, 0.578928196342835, -5.766666666729009e-05], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4443999999999999, 0.8887999999999999, 0.66667], "xyz": [-4.010932199999999, 2.3157127853713386, -11.533391], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.4444, 0.5556000000000001, 0.3333366666666666], "xyz": [-3.0085000000000006, 0.5794492838282923, -5.7667243333333325], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.11119999999999985, 0.5555999999999999, 3.3333333333551707e-06], "xyz": [-2.0060677999999985, 2.3157127853713386, -5.766666666692169e-05], "label": "Cr"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11109999999999987, 0.22219999999999984, 0.9269000000000001], "xyz": [-1.002733049999999, 0.5789281963428345, -16.03537], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11109999999999998, 0.8888999999999999, 0.5935666666666667], "xyz": [-3.008499999999999, 4.0530184618853, -10.268703333333335], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7778, 0.8889, 0.2602333333333333], "xyz": [-5.0142669500000006, 0.578928196342835, -4.502036666666667], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11109999999999998, 0.8888999999999999, 0.07309999999999983], "xyz": [-3.008499999999999, 4.0530184618853, -1.2646299999999968], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7778, 0.8889, 0.7397666666666667], "xyz": [-5.0142669500000006, 0.578928196342835, -12.797963333333334], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11109999999999987, 0.22219999999999984, 0.4064333333333334], "xyz": [-1.002733049999999, 0.5789281963428345, -7.031296666666669], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.4443999999999999, 0.8887999999999999, 0.9269000000000001], "xyz": [-4.010932199999999, 2.3157127853713386, -16.03537], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.4444, 0.5556000000000001, 0.5935666666666667], "xyz": [-3.0085000000000006, 0.5794492838282923, -10.268703333333335], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11119999999999985, 0.5555999999999999, 0.2602333333333332], "xyz": [-2.0060677999999985, 2.3157127853713386, -4.5020366666666645], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.4444, 0.5556000000000001, 0.07310000000000005], "xyz": [-3.0085000000000006, 0.5794492838282923, -1.264630000000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.11119999999999985, 0.5555999999999999, 0.7397666666666667], "xyz": [-2.0060677999999985, 2.3157127853713386, -12.797963333333334], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.4443999999999999, 0.8887999999999999, 0.4064333333333334], "xyz": [-4.010932199999999, 2.3157127853713386, -7.031296666666669], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7777999999999999, 0.5555800000000001, 0.9269000000000001], "xyz": [-4.0114737300000005, -1.1579606101827602, -16.03537], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.77778, 0.2222000000000001, 0.5935666666666667], "xyz": [-3.0084398300000013, -2.8950578517025387, -10.268703333333335], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.44442000000000004, 0.22222000000000003, 0.2602333333333332], "xyz": [-2.0055864400000005, -1.1578563926856695, -4.5020366666666645], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7777999999999999, 0.22222000000000006, 0.07310000000000005], "xyz": [-3.008560170000001, -2.8950578517025387, -1.2646300000000015], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.4444199999999999, 0.22220000000000006, 0.7397666666666667], "xyz": [-2.0055262700000003, -1.1579606101827598, -12.797963333333334], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7777800000000001, 0.5555800000000001, 0.4064333333333334], "xyz": [-4.011413560000001, -1.1578563926856693, -7.031296666666669], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Nora Wooster\",\n    title = \"  The Structure of Chromium Trichloride CrCl$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"363\",\n    page_last = \"374\",\n    pages = \"363--374\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.369384"}}}, "tags": {"pearson": "hP24", "aflow": "A3B_hP24_151_3c_2a", "strukturbericht": "D0_4", "mineral": "Chromium trichloride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.3242571601017617e-16, -3.7958, -2.3242571601017617e-16], [-6.018, 0.0, -3.6849622186343857e-16], [0.0, 0.0, -14.495]], "a": 3.7958, "b": 6.018, "c": 14.495, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 331.11108817799993}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.7478, 0.1724], "xyz": [-4.5002604, -2.84685, -2.4989380000000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.24780000000000002, 0.3276], "xyz": [-1.4912603999999998, -2.84685, -4.748562], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.2522, 0.8276], "xyz": [-1.5177395999999999, -0.94895, -11.996062], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.7522, 0.6724000000000001], "xyz": [-4.5267396, -0.94895, -9.746438000000001], "label": "Cu"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.774, 0.93667], "xyz": [-4.657932, -2.84685, -13.57703165], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.27400000000000013, 0.56333], "xyz": [-1.6489320000000005, -2.84685, -8.16546835], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.25, 0.2260000000000001, 0.06333], "xyz": [-1.3600680000000005, -0.94895, -0.9179683500000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.25, 0.726, 0.43667], "xyz": [-4.3690679999999995, -0.94895, -6.32953165], "label": "Sb"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.3779, 0.905], "xyz": [-2.2742022, -2.84685, -13.117975], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.8778999999999999, 0.595], "xyz": [-5.283202199999999, -2.84685, -8.624525], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.6221, 0.09500000000000008], "xyz": [-3.7437978, -0.94895, -1.3770250000000015], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.1221000000000001, 0.405], "xyz": [-0.7347978000000005, -0.94895, -5.870475], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.12940000000000007, 0.17559999999999998], "xyz": [-0.7787292000000002, -2.84685, -2.5453219999999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.6294, 0.3244], "xyz": [-3.7877291999999994, -2.84685, -4.702178000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.8706, 0.8244], "xyz": [-5.2392708, -0.94895, -11.949678], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.37060000000000004, 0.6756], "xyz": [-2.2302708, -0.94895, -9.792822], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Atsushi Kyono and Mitsuyoshi Kimata\",\n    title = \"  Crystal structures of chalcostibite (CuSbS$_2$) and emplectite (CuBiS$_2$): Structural relationship of stereochemical activity between chalcostibite and emplectite\",\n    journal = \" American Mineralogist\",\n    volume = \"90\",\n    year = \"2005\",\n    page_first = \"162\",\n    page_last = \"165\",\n    pages = \"162--165\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.382935"}}}, "tags": {"pearson": "oP16", "aflow": "AB2C_oP16_62_c_2c_c", "strukturbericht": "F5_6", "mineral": "Chalcostibite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.429, 0.0, 3.936627135859167e-16], [-3.936627135859167e-16, 6.429, 3.936627135859167e-16], [0.0, 0.0, 6.611]], "a": 6.429, "b": 6.429, "c": 6.611, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 273.24612305100004}, "sites": [{"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.9683135679295836e-16, 3.2145, 1.9683135679295836e-16], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [3.2145, 0.0, 3.3055], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 1.65275], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 4.95825], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.46779, 0.25713, 0.0], "xyz": [3.00742191, 1.6530887700000003, 2.853739743327027e-16], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5322100000000001, 0.7428699999999999, 0.0], "xyz": [3.42157809, 4.775911229999999, 5.019514528391306e-16], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.7428699999999999, 0.46779, 0.5], "xyz": [4.775911229999999, 3.00742191, 3.3055000000000003], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.25713, 0.5322100000000001, 0.5], "xyz": [1.65308877, 3.4215780900000006, 3.3055000000000003], "label": "Pd"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.19361, 0.30754, 0.22904], "xyz": [1.2447186899999998, 1.97717466, 1.51418344], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8063899999999999, 0.6924600000000001, 0.22904], "xyz": [5.18428131, 4.451825340000001, 1.5141834400000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6924600000000001, 0.19361, 0.72904], "xyz": [4.451825340000001, 1.24471869, 4.81968344], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.30754, 0.8063899999999999, 0.72904], "xyz": [1.9771746599999998, 5.18428131, 4.81968344], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8063899999999999, 0.6924600000000001, 0.77096], "xyz": [5.18428131, 4.451825340000001, 5.096816560000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.19361, 0.30754, 0.77096], "xyz": [1.2447186899999998, 1.97717466, 5.09681656], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.30754, 0.8063899999999999, 0.27096], "xyz": [1.9771746599999998, 5.18428131, 1.7913165600000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6924600000000001, 0.19361, 0.27096], "xyz": [4.451825340000001, 1.24471869, 1.79131656], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Nathaniel E. Brese and Philip J. Squattrito and James A. Ibers\",\n    title = \"  Reinvestigation of the structure of PdS\",\n    journal = \" Acta Crystallographica C\",\n    volume = \"41\",\n    year = \"1985\",\n    page_first = \"1829\",\n    page_last = \"1830\",\n    pages = \"1829--1830\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.396332"}}}, "tags": {"pearson": "tP16", "aflow": "AB_tP16_84_cej_k", "strukturbericht": "B34", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.1119034051296104e-16, 3.449, 2.1119034051296104e-16], [-0.0, -0.0, 5.138], [9.174, -0.0, 5.617454867688908e-16]], "a": 3.449, "b": 5.138, "c": 9.174, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 162.57210538799998}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0972, 0.8628000000000001, 0.1289], "xyz": [1.1825285999999997, 0.33524279999999995, 4.4330664], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.4028, 0.1372, 0.6289], "xyz": [5.7695286, 1.3892571999999999, 0.7049336000000004], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5972, 0.6372, 0.8711], "xyz": [7.991471399999999, 2.0597427999999995, 3.2739336000000003], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.9028000000000002, 0.3628, 0.3711], "xyz": [3.4044713999999994, 3.1137572000000002, 1.8640664000000005], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.9028000000000002, 0.1372, 0.8711], "xyz": [7.991471399999999, 3.1137572000000002, 0.7049336000000006], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5972, 0.8628, 0.3711], "xyz": [3.4044713999999994, 2.0597427999999995, 4.4330664], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.4028, 0.3628, 0.1289], "xyz": [1.1825285999999997, 1.3892571999999999, 1.8640664], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0972, 0.6372, 0.6289], "xyz": [5.7695286, 0.33524279999999995, 3.2739336000000003], "label": "Ti"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1491, 0.1835, 0.0095], "xyz": [0.08715299999999997, 0.5142459, 0.942823], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.35090000000000005, 0.8165, 0.5095], "xyz": [4.674153, 1.2102541, 4.195177], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6491000000000001, 0.3165, 0.9905000000000002], "xyz": [9.086847, 2.2387459000000005, 1.6261770000000009], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8509, 0.6835, 0.49050000000000005], "xyz": [4.499847, 2.9347540999999997, 3.5118230000000006], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8509, 0.8165000000000001, 0.9905000000000002], "xyz": [9.086847, 2.9347540999999997, 4.195177000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6491000000000001, 0.1835, 0.49050000000000005], "xyz": [4.499847, 2.2387459000000005, 0.9428230000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.35090000000000005, 0.6835, 0.009500000000000001], "xyz": [0.08715299999999994, 1.2102541, 3.511823], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.1491, 0.3165, 0.5095], "xyz": [4.674153, 0.5142459, 1.6261770000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.111, 0.5366, 0.23139999999999997], "xyz": [2.1228635999999996, 0.382839, 2.7570507999999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.389, 0.4634000000000001, 0.7314], "xyz": [6.7098636, 1.341661, 2.3809492000000008], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6110000000000001, 0.9634, 0.7686], "xyz": [7.051136399999999, 2.107339, 4.9499492], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.889, 0.036599999999999966, 0.26860000000000006], "xyz": [2.4641364, 3.0661609999999997, 0.18805080000000016], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.889, 0.46340000000000003, 0.7686], "xyz": [7.051136399999999, 3.0661609999999997, 2.3809492000000008], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6110000000000001, 0.5366, 0.26860000000000006], "xyz": [2.4641364, 2.107339, 2.7570508], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.389, 0.036599999999999966, 0.23139999999999997], "xyz": [2.1228635999999996, 1.341661, 0.18805080000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.111, 0.9634000000000001, 0.7314], "xyz": [6.7098636, 0.382839, 4.949949200000001], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"E. P. Meagher and G. A. Lager\",\n    title = \"  Polyhedral thermal expansion in the TiO$_2$ polymorphs; refinement of the crystal structures of rutile and brookite at high temperature\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"17\",\n    year = \"1979\",\n    page_first = \"77\",\n    page_last = \"85\",\n    pages = \"77--85\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.410972"}}}, "tags": {"pearson": "oP24", "aflow": "A2B_oP24_61_2c_c", "strukturbericht": "C21", "mineral": "Brookite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.014100000000001, -3.4885235315244763, -4.933122236325369e-16], [-2.014099999999999, 3.4885235315244763, 2.4665611181626843e-16], [0.0, 0.0, -4.8906]], "a": 4.028200000000001, "b": 4.0282, "c": 4.8906, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 68.72501217686273}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666700000000001, 0.3333399999999999, 0.352], "xyz": [-2.0141201410000003, -1.162829548763054, -1.7214912000000002], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666700000000001, 0.648], "xyz": [-2.0141201409999994, 1.1628295487630544, -3.1691088], "label": "Al"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.6666700000000001, 0.3333399999999999, 0.851], "xyz": [-2.0141201410000003, -1.162829548763054, -4.1619006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666700000000001, 0.14900000000000013], "xyz": [-2.0141201409999994, 1.1628295487630544, -0.7286994000000007], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. J. Bradley and A. Taylor\",\n    title = \"  The crystal structures of Ni$_2$Al$_3$ and NiAl$_3$\",\n    journal = \" Philosophical Magazine\",\n    volume = \"23\",\n    year = \"1937\",\n    page_first = \"1049\",\n    page_last = \"1067\",\n    pages = \"1049--1067\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.421943"}}}, "tags": {"pearson": "hP5", "aflow": "A3B2_hP5_164_ad_d", "strukturbericht": "D5_13", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.12, -3.12, 0.0], [-3.12, 0.0, -3.12], [0.0, -3.12, -3.12]], "a": 4.412346314604057, "b": 4.412346314604057, "c": 4.412346314604057, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 60.742656000000004}, "sites": [{"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.4999999999999998, 0.4999999999999999, 0.5], "xyz": [-3.119999999999999, -3.119999999999999, -3.1199999999999997], "label": "Ag"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.7499999999999996, 0.7499999999999999, 0.7499999999999999], "xyz": [-4.679999999999998, -4.679999999999998, -4.68], "label": "As"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Nowotny and W. Sibert\",\n    title = {  Tern\\\"{a}re Valenzverbindungen in den Systemen Kupfer(Silber)-Arsen(Antimon,Wismut)-Magnesium},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"33\",\n    year = \"1941\",\n    page_first = \"391\",\n    page_last = \"394\",\n    pages = \"391--394\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.463982"}}}, "tags": {"pearson": "cF12", "aflow": "ABC_cF12_216_b_c_a", "strukturbericht": "C1_b", "mineral": "half-Heusler"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.61, 0.0, 3.435134271608326e-16], [-3.4718736755827464e-16, 5.67, 3.4718736755827464e-16], [0.0, 0.0, 9.05]], "a": 5.61, "b": 5.67, "c": 9.05, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 287.868735}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.7359368377913732e-16, 2.835, 4.525], "label": "Al"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.7359368377913732e-16, 2.835, 1.7359368377913732e-16], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 4.525], "label": "P"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2, 0.26, 0.125], "xyz": [1.122, 1.4742, 1.1312500000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2, 0.74, 0.875], "xyz": [1.1219999999999999, 4.1958, 7.918750000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8, 0.26, 0.875], "xyz": [4.488, 1.4742, 7.918750000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8, 0.74, 0.125], "xyz": [4.488, 4.1958, 1.1312500000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.74, 0.8, 0.63], "xyz": [4.1514, 4.5360000000000005, 5.701500000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.74, 0.19999999999999996, 0.37], "xyz": [4.1514, 1.1339999999999997, 3.3485000000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.26, 0.8, 0.37], "xyz": [1.4586, 4.5360000000000005, 3.3485000000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.26, 0.19999999999999996, 0.63], "xyz": [1.4586000000000001, 1.1339999999999997, 5.7015], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {A. Weiss and H. Sch{\\\"a}fer},\n    title = \"  Zur Kenntnis von Aluminiumthiophosphat AlPS$_4$\",\n    journal = \" Naturwissenschaften\",\n    volume = \"47\",\n    year = \"1960\",\n    page_first = \"495\",\n    page_last = \"495\",\n    pages = \"495--495\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.475823"}}}, "tags": {"pearson": "oP12", "aflow": "ABC4_oP12_16_ag_cd_2u", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -5.251], [-2.6645352591003757e-15, -9.040727865240353, 1.7503333333333324], [-7.8294999999999995, 4.520363932620175, 1.7503333333333333]], "a": 5.251, "b": 9.208606143771767, "c": 9.208606143771766, "alpha": 116.4749676116471, "beta": 100.95720880582104, "gamma": 100.95720880582104, "volume": 371.6887731885425}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5000000000000001, 0.0, 0.0], "xyz": [0.0, 0.0, -2.6255000000000006], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.9460000000000002, 0.04400000000000015, 0.292], "xyz": [-2.2862139999999997, 0.9221542422545143, -4.379334000000002], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.9020000000000001, 0.2480000000000001, 0.9560000000000001], "xyz": [-7.485002000000001, 2.0793674090052794, -2.629000666666667], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.654, 0.7080000000000002, 0.7520000000000001], "xyz": [-5.887784000000003, -3.0015216512597993, -0.878667333333334], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.05400000000000005, 0.956, 0.7080000000000001], "xyz": [-5.543286000000003, -5.442518174874692, 2.6290006666666654], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0980000000000002, 0.7520000000000002, 0.04399999999999992], "xyz": [-0.34449800000000136, -6.599731341625461, 0.8786673333333318], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.346, 0.29200000000000004, 0.24799999999999994], "xyz": [-1.9417160000000002, -1.5188422813603804, -0.8716660000000004], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.24599999999999989, 0.846, 0.40299000000000007], "xyz": [-3.1552102050000026, -5.826794312786733, 0.8944028299999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.40000000000000013, 0.5569900000000001, 0.15400000000000003], "xyz": [-1.2057430000000016, -4.339458968036718, -0.8559305033333345], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.84301, 0.5970100000000002, 0.4430099999999999], "xyz": [-3.4685467950000004, -3.3948385170370807, -2.6062638366666677], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.7540000000000001, 0.15400000000000014, 0.59701], "xyz": [-4.674289795, 1.3064303801665558, -2.6447361633333344], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6000000000000001, 0.44301000000000024, 0.8459999999999999], "xyz": [-6.6237569999999995, -0.18090496458346275, -0.894402830000001], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.15699000000000007, 0.40298999999999996, 0.55699], "xyz": [-4.360953205, -1.1255254155830978, 0.8559305033333323], "label": "Al"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.44500000000000006, 0.04400000000000004, 0.28900999999999993], "xyz": [-2.2628037949999995, 0.9086383540959807, -1.7538164966666672], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.40100000000000025, 0.24501000000000028, 0.9560000000000002], "xyz": [-7.4850020000000015, 2.106399185322347, -0.003483163333333985], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.15599000000000018, 0.7109900000000001, 0.75499], "xyz": [-5.911194205000002, -3.0150375394183326, 1.7468501699999985], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5550000000000002, 0.9560000000000001, 0.71099], "xyz": [-5.566696205000002, -5.42900228671616, 0.0034831633333315807], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5990000000000002, 0.75499, 0.044000000000000046], "xyz": [-0.34449800000000236, -6.626763117942526, -1.7468501700000019], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.8440100000000001, 0.2890100000000002, 0.2450100000000001], "xyz": [-1.9183057950000013, -1.5053263932018468, -3.4971835033333343], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.748, 0.8460000000000001, 0.4030100000000001], "xyz": [-3.1553667950000026, -5.826703905508082, -1.7415641633333343], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.9020000000000001, 0.5570100000000001, 0.15400000000000003], "xyz": [-1.2057430000000016, -4.339639782594023, -3.491897496666668], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.34499000000000013, 0.5969900000000001, 0.44299], "xyz": [-3.4683902050000013, -3.394748109758428, 0.008769169999998818], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.2519999999999999, 0.15400000000000003, 0.5969899999999999], "xyz": [-4.6741332049999995, 1.3063399728879035, -0.008769169999999687], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.09800000000000009, 0.4429900000000001, 0.8460000000000001], "xyz": [-6.623757000000001, -0.1807241500261563, 1.7415641633333327], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.6550100000000001, 0.4030100000000001, 0.5570099999999999], "xyz": [-4.361109795, -1.1256158228617519, -1.7591025033333347], "label": "Pd"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Matkovi\\'{c} and K. Schubert\",\n    title = \"  Kristallstruktur vo PdAl.r\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"55\",\n    year = \"1977\",\n    page_first = \"45\",\n    page_last = \"52\",\n    pages = \"45--52\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.506758"}}}, "tags": {"pearson": "hR26", "aflow": "AB_hR26_148_b2f_a2f", "strukturbericht": "None", "mineral": "beta-prime palladium aluminum"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.83], [2.6440124393591355e-16, -4.318, -2.6440124393591355e-16], [-4.704, 0.0, -2.880369271594575e-16]], "a": 2.83, "b": 4.318, "c": 4.704, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 57.48259775999999}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.195041613449976e-33, 0.75, 0.33333], "xyz": [-1.5679843199999999, -3.2384999999999997, -2.943122818819971e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4999999999999999, 0.75, 0.8333300000000001], "xyz": [-3.91998432, -3.2384999999999997, -1.4150000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.25, 0.16666999999999998], "xyz": [-0.7840156799999998, -1.0795, -1.415], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.25, 0.66667], "xyz": [-3.13601568, -1.0795, -2.83], "label": "Fe"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.352, -2.159, -1.4150000000000005], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Y. Hirotsu and S. Nagakura\",\n    title = \"  Crystal structure and morphology of the carbide precipitated from martensitic high carbon steel during the first stage of tempering\",\n    journal = \" Acta Metallurgica\",\n    volume = \"20\",\n    year = \"1972\",\n    page_first = \"645\",\n    page_last = \"655\",\n    pages = \"645--655\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.516178"}}}, "tags": {"pearson": "oP6", "aflow": "AB2_oP6_58_a_g", "strukturbericht": "None", "mineral": "zeta iron carbide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.046, -0.0, -0.0], [-2.477460474675096e-16, 4.046, 2.477460474675096e-16], [-2.0229999999999997, -2.023, 12.723]], "a": 4.046, "b": 4.046, "c": 13.040697335648888, "alpha": 98.92432087982255, "beta": 98.92432087982255, "gamma": 90.0, "volume": 208.27698586800005}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.12499999999999997, 0.375, 0.25], "xyz": [-1.1102230246251565e-16, 1.0115000000000003, 3.18075], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.8749999999999999, 0.6250000000000002, 0.75], "xyz": [2.023, 1.0115000000000007, 9.542250000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.6249999999999999, 0.875, 0.25], "xyz": [2.0229999999999997, 3.0345000000000004, 3.18075], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.37499999999999994, 0.12500000000000022, 0.75], "xyz": [0.0, -1.0114999999999992, 9.542250000000001], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.28899999999999987, 0.5389999999999999, 0.5779999999999998], "xyz": [-1.2083134492968388e-16, 1.0114999999999998, 7.353893999999999], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.711, 0.4610000000000003, 0.42200000000000015], "xyz": [2.0229999999999997, 1.011500000000001, 5.369106000000002], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.461, 0.7110000000000001, 0.9220000000000002], "xyz": [-1.0121325999534742e-16, 1.0115, 11.730606000000003], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5389999999999998, 0.28900000000000015, 0.07799999999999985], "xyz": [2.0229999999999997, 1.011500000000001, 0.9923939999999982], "label": "Ga"}, {"species": [{"element": "Hf", "occu": 1.0}], "abc": [0.9489999999999998, 0.19900000000000007, 0.8979999999999999], "xyz": [2.023, -1.0114999999999996, 11.425253999999999], "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1.0}], "abc": [0.05100000000000006, 0.8010000000000002, 0.10200000000000015], "xyz": [-2.0653123655733903e-16, 3.0345000000000004, 1.297746000000002], "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1.0}], "abc": [0.8009999999999997, 0.050999999999999934, 0.6019999999999999], "xyz": [2.0229999999999992, -1.0115, 7.659245999999999], "label": "Hf"}, {"species": [{"element": "Hf", "occu": 1.0}], "abc": [0.1989999999999999, 0.9490000000000001, 0.39799999999999985], "xyz": [-2.0980239767709468e-16, 3.0345000000000004, 5.0637539999999985], "label": "Hf"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {K. and Schubert', and H. and G. and Meissner', and M. P{\\\"o}tzschke and W. Rossteutscher and E. Stolz},\n    title = \"  Einige Strukturdaten metallischer Phasen (7)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"49\",\n    year = \"1962\",\n    page_first = \"57\",\n    page_last = \"57\",\n    pages = \"57--57\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.536552"}}}, "tags": {"pearson": "tI24", "aflow": "A2B_tI24_141_2e_e", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[9.6, 0.0, 5.878304635907295e-16], [-5.878304635907295e-16, 9.6, 5.878304635907295e-16], [0.0, 0.0, 9.6]], "a": 9.6, "b": 9.6, "c": 9.6, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 884.736}, "sites": [{"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-2.9391523179536476e-16, 4.8, 4.8], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [4.8, 4.8, 5.878304635907295e-16], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [4.8, 0.0, 4.8], "label": "Ba"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.345, 0.345, 0.345], "xyz": [3.312, 3.312, 3.312], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.345, 0.655, 0.655], "xyz": [3.3119999999999994, 6.288, 6.288], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.655, 0.345, 0.655], "xyz": [6.288, 3.312, 6.288], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.655, 0.655, 0.345], "xyz": [6.288, 6.288, 3.3120000000000003], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.655, 0.655, 0.655], "xyz": [6.288, 6.288, 6.288000000000001], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.655, 0.345, 0.345], "xyz": [6.288, 3.312, 3.3120000000000003], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.345, 0.655, 0.345], "xyz": [3.3119999999999994, 6.288, 3.3120000000000003], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.345, 0.345, 0.655], "xyz": [3.312, 3.312, 6.288], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.225, 0.225], "xyz": [-1.3226185430791415e-16, 2.16, 2.16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.775, 0.775], "xyz": [-4.555686092828154e-16, 7.4399999999999995, 7.44], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.225, 0.775], "xyz": [-1.3226185430791415e-16, 2.16, 7.44], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.0, 0.775, 0.225], "xyz": [-4.555686092828154e-16, 7.4399999999999995, 2.1600000000000006], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.225, 0.225, 0.0], "xyz": [2.16, 2.16, 2.645237086158283e-16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.225, 0.775, 0.0], "xyz": [2.1599999999999997, 7.4399999999999995, 5.878304635907295e-16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.775, 0.225, 0.0], "xyz": [7.4399999999999995, 2.16, 5.878304635907295e-16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.775, 0.775, 0.0], "xyz": [7.439999999999999, 7.4399999999999995, 9.111372185656307e-16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.225, 0.0, 0.225], "xyz": [2.16, 0.0, 2.16], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.225, 0.0, 0.775], "xyz": [2.16, 0.0, 7.44], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.775, 0.0, 0.775], "xyz": [7.4399999999999995, 0.0, 7.44], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.775, 0.0, 0.225], "xyz": [7.4399999999999995, 0.0, 2.1600000000000006], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.5, 0.115, 0.115], "xyz": [4.8, 1.104, 1.1040000000000003], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.5, 0.885, 0.885], "xyz": [4.799999999999999, 8.496, 8.496], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.5, 0.115, 0.885], "xyz": [4.8, 1.104, 8.496], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.5, 0.885, 0.115], "xyz": [4.799999999999999, 8.496, 1.1040000000000008], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.115, 0.115, 0.5], "xyz": [1.104, 1.104, 4.8], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.115, 0.885, 0.5], "xyz": [1.1039999999999996, 8.496, 4.800000000000001], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.885, 0.115, 0.5], "xyz": [8.496, 1.104, 4.800000000000001], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.885, 0.885, 0.5], "xyz": [8.496, 8.496, 4.800000000000001], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.115, 0.5, 0.115], "xyz": [1.1039999999999999, 4.8, 1.1040000000000003], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.115, 0.5, 0.885], "xyz": [1.1039999999999999, 4.8, 8.496], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.885, 0.5, 0.885], "xyz": [8.496, 4.8, 8.496], "label": "Hg"}, {"species": [{"element": "Hg", "occu": 1.0}], "abc": [0.885, 0.5, 0.115], "xyz": [8.496, 4.8, 1.1040000000000008], "label": "Hg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. Peyronel\",\n    title = \"  Struttura della fase BaHg$_{11}$\",\n    journal = \" Gazzetta Chimica Italiana\",\n    volume = \"82\",\n    year = \"1952\",\n    page_first = \"679\",\n    page_last = \"690\",\n    pages = \"679--690\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.641523"}}}, "tags": {"pearson": "cP36", "aflow": "AB11_cP36_221_c_agij", "strukturbericht": "D2_e", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.807455, -1.807455, 0.0], [-1.807455, 0.0, -1.807455], [0.0, -1.807455, -1.807455]], "a": 2.5561273743790625, "b": 2.5561273743790625, "c": 2.5561273743790625, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 11.809526260523445}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. E. Straumanis and L. S. Yu\",\n    title = \"  Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and of Cu-In $\\alpha$ phase\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"676\",\n    page_last = \"682\",\n    pages = \"676--682\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.673993"}}}, "tags": {"pearson": "cF4", "aflow": "A_cF4_225_a", "strukturbericht": "A1", "mineral": "Copper"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.50566], [-2.2022250000000008, -3.8143655896983715, -5.39389559450456e-16], [-2.202224999999999, 3.8143655896983715, 2.69694779725228e-16]], "a": 2.50566, "b": 4.404450000000001, "c": 4.40445, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 42.09554533693944}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.5520100000000001, 0.44799], "xyz": [-2.2022250000000003, -0.39677030864042495, -1.879245], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.25, 0.4479900000000001, 0.8959800000000001], "xyz": [-2.95972433325, 1.7087976405289735, -0.626415], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.89598, 0.4479899999999999], "xyz": [-2.95972433325, -1.708797640528974, -1.8792450000000003], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.25, 0.44799, 0.5520100000000001], "xyz": [-2.202225, 0.39677030864042495, -0.6264150000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.5520100000000001, 0.10401999999999997], "xyz": [-1.4447256667500006, -1.708797640528974, -1.8792450000000003], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.25, 0.10402000000000011, 0.5520100000000001], "xyz": [-1.44472566675, 1.7087976405289735, -0.626415], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter A. Schultz and Kevin Leung and E. B. Stechel\",\n    title = \"  Small rings and amorphous tetrahedral carbon\",\n    journal = \" Physical Review B\",\n    volume = \"59\",\n    year = \"1999\",\n    page_first = \"733\",\n    page_last = \"741\",\n    pages = \"733--741\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.685514"}}}, "tags": {"pearson": "hP6", "aflow": "A_hP6_194_h", "strukturbericht": "None", "mineral": "Theoretical Carbon Structure"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.87255], [-2.91034, -3.936515, -4.192489529988026e-16], [-2.9103400000000006, 3.936515, 6.283509645575176e-17]], "a": 2.87255, "b": 4.895531560599421, "c": 4.895531560599421, "alpha": 107.04756488617387, "beta": 90.0, "gamma": 90.0, "volume": 65.81929579870602}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cd"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [1.0, 0.5, 0.49999999999999994], "xyz": [-2.91034, -2.185204794891149e-16, -2.87255], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.5, 1.0], "xyz": [-4.3655100000000004, 1.9682575, -1.4362750000000002], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 9.57746582432268e-18, 0.5], "xyz": [-1.4551700000000003, 1.9682575, -1.436275], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Gus L. W. Hart\",\n    title = \"  Verifying predictions of the L1$_3$ crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration\",\n    journal = \" Physical Review B\",\n    volume = \"80\",\n    year = \"2009\",\n    page_first = \"014106\",\n    page_last = \"014106\",\n    pages = \"014106--014106\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.698196"}}}, "tags": {"pearson": "oC8", "aflow": "AB3_oC8_65_a_bf", "strukturbericht": "L1_3", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.808999999999998, -5.809, 5.808999999999999], [-5.809, 5.809, -5.809], [5.809, -5.809, -5.809]], "a": 10.061483141167606, "b": 10.061483141167608, "c": 10.061483141167608, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 784.0867605159999}, "sites": [{"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.3138000000000001, 0.3138000000000001, 3.136749481836957e-16], "xyz": [-3.6457283999999985, -1.9134076989502092e-15, -2.1749570588980306e-15], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.6861999999999999, 0.6862, 1.0], "xyz": [-2.163271599999998, -5.808999999999999, -5.809000000000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [1.0, 0.3138000000000001, 0.3138000000000001], "xyz": [-5.808999999999998, -5.809, 2.163271599999998], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [4.19837238002154e-34, 0.6861999999999999, 0.6861999999999999], "xyz": [9.126992495112062e-17, -9.126992495112062e-17, -7.972271599999999], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.3138000000000001, 8.850987692044117e-17, 0.3138000000000002], "xyz": [7.757032349786641e-16, -3.645728400000001, -1.4418370497537582e-15], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.6861999999999999, 6.073666464089206e-17, 0.6862000000000001], "xyz": [2.2693054546607526e-15, -7.9722716, -2.2693054546607526e-15], "label": "Sb"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6592, 0.6592, 0.6592], "xyz": [-3.8292927999999984, -3.8292928, -3.8292928000000006], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [1.0, 3.838673854214836e-17, 0.3408], "xyz": [-3.8292927999999984, -7.7887072, 3.8292927999999993], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [1.0, 0.34080000000000005, 1.0], "xyz": [-1.9797071999999982, -9.6382928, -1.9797072000000013], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3408, 9.662710792936778e-17, 9.662710792936778e-17], "xyz": [-1.9797071999999993, -1.9797072, 1.9797071999999984], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3408, 0.3408000000000001, 0.3408000000000001], "xyz": [-1.9797071999999993, -1.9797072, -1.9797072000000016], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [5.226793004262286e-19, 7.934019579692753e-17, 0.6592], "xyz": [3.8292927999999997, -3.8292927999999997, -3.8292928000000006], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [1.6764232832014018e-17, 0.6592, 1.0], "xyz": [1.9797072, -1.9797072, -9.6382928], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6592, 3.838673854214836e-17, 6.614231415777727e-17], "xyz": [-3.829292799999999, -3.8292928, 3.829292799999999], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3496999999999999, 0.3496999999999999, 0.6994], "xyz": [1.7407760566356956e-15, -4.0628146, -4.0628146], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6503000000000001, 0.6503, 0.3006000000000002], "xyz": [-5.808999999999999, -1.7461854000000017, -1.7461854000000012], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3496999999999999, 0.6503, 1.0108317480902232e-16], "xyz": [-5.808999999999998, 1.7461853999999997, -1.7461854000000014], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6503, 0.3496999999999998, 6.994737959592953e-19], "xyz": [-5.8089999999999975, -1.7461854000000012, 1.7461854000000008], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6993999999999998, 0.34969999999999996, 0.3497], "xyz": [-4.062814599999998, -4.062814599999999, -1.3144772381679105e-15], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [1.0, 0.34969999999999984, 0.6503], "xyz": [-4.062814599999997, -7.555185400000001, -1.7790391382277447e-17], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [1.0, 0.6503, 0.3497], "xyz": [-7.555185399999999, -4.0628146, -8.703880283178478e-16], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3006, 0.6503000000000001, 0.6503000000000001], "xyz": [-1.7461853999999997, -1.7461854, -5.809000000000002], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3496999999999999, 0.6994, 0.3497], "xyz": [-4.062814599999999, 4.618796012323401e-16, -4.062814600000001], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.3496999999999999, 6.650935054414182e-17, 0.6503000000000001], "xyz": [1.7461854000000014, -5.809, -1.7461854000000019], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6503, 0.3006000000000001, 0.6503000000000001], "xyz": [-1.7461853999999988, -5.809, -1.7461854000000019], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.6502999999999999, 0.9999999999999999, 0.3497], "xyz": [-7.555185399999997, 1.7790391382277447e-17, -4.062814600000001], "label": "Tl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Rolf Stokhuyzen and Chung Chieh and William B. Pearson\",\n    title = \"  Crystal Structure of Sb$_2$Tl$_7$\",\n    journal = \" Canadian Journal of Chemistry\",\n    volume = \"55\",\n    year = \"1977\",\n    page_first = \"1120\",\n    page_last = \"1122\",\n    pages = \"1120--1122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.747840"}}}, "tags": {"pearson": "cI54", "aflow": "A2B7_cI54_229_e_afh", "strukturbericht": "L2_2", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -5.183], [3.3607982109000812e-16, -5.4886, -3.3607982109000812e-16], [-6.09556, 0.0, -3.73245402150532e-16]], "a": 5.183, "b": 5.4886, "c": 6.09556, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 173.402917662728}, "sites": [{"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.75, 0.9904, 0.745], "xyz": [-4.541192199999999, -5.43590944, -3.8872500000000008], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.2499999999999999, 0.5095999999999999, 0.745], "xyz": [-4.541192199999999, -2.79699056, -1.2957499999999997], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.75, 0.49039999999999995, 0.2549999999999999], "xyz": [-1.5543677999999992, -2.6916094399999997, -3.88725], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.25, 0.009600000000000053, 0.2549999999999999], "xyz": [-1.5543677999999994, -0.05269056000000029, -1.29575], "label": "Tl"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.75, 0.9372, 0.14069999999999994], "xyz": [-0.8576452919999993, -5.14391592, -3.8872500000000003], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.25, 0.5628, 0.14069999999999994], "xyz": [-0.8576452919999994, -3.08898408, -1.2957500000000002], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.75, 0.43720000000000003, 0.8593], "xyz": [-5.237914707999999, -2.39961592, -3.8872500000000003], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.2499999999999999, 0.06279999999999986, 0.8593], "xyz": [-5.237914708, -0.3446840799999992, -1.2957499999999995], "label": "F"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Berastegui and S. Hull\",\n    title = \"  The Crystal Structures of Thallium(I) Fluoride\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"150\",\n    year = \"2000\",\n    page_first = \"266\",\n    page_last = \"275\",\n    pages = \"266--275\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.759564"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_57_d_d", "strukturbericht": "None", "mineral": "TlF-II"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.692000000000002, -6.394731581544296, -9.042791964904057e-16], [-3.6919999999999984, 6.394731581544296, 4.521395982452028e-16], [0.0, 0.0, -17.553]], "a": 7.384000000000003, "b": 7.384, "c": 17.553, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 828.8298059610546}, "sites": [{"species": [{"element": "K", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -8.7765], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.99], "xyz": [-3.6920369200000005, -2.1315558780761603, -17.377470000000002], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.51], "xyz": [-3.6920000000000006, -2.1316198253919754, -8.95203], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.33333, 0.66666, 0.009999999999999898], "xyz": [-3.69196308, 2.1315558780761608, -0.17552999999999822], "label": "K"}, {"species": [{"element": "K", "occu": 1.0}], "abc": [0.3333300000000001, 0.66667, 0.49], "xyz": [-3.6919999999999997, 2.131619825391975, -8.60097], "label": "K"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.16700000000000015, 0.33399999999999996, 0.75], "xyz": [-1.8496920000000001, 1.0679201741178963, -13.164750000000002], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.16700000000000015, 0.8330000000000001, 0.75], "xyz": [-3.6919999999999997, 4.258891233308501, -13.16475], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.666, 0.833, 0.75], "xyz": [-5.534308, 1.0679201741178972, -13.164750000000002], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.833, 0.666, 0.25], "xyz": [-5.534308000000001, -1.067920174117897, -4.388250000000001], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.833, 0.16700000000000007, 0.25], "xyz": [-3.6920000000000015, -4.258891233308501, -4.388250000000001], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.3340000000000001, 0.16700000000000004, 0.25], "xyz": [-1.8496920000000008, -1.0679201741178976, -4.38825], "label": "Ag"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.6666700000000001, 0.705, 0.859], "xyz": [-5.06420564, 0.24511006152059217, -15.078027], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.038330000000000086, 0.33333, 0.859], "xyz": [-1.37216872, 1.886445816555567, -15.078027], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.29500000000000004, 0.96167, 0.859], "xyz": [-4.639625639999999, 4.263175703468136, -15.078027], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.6666700000000001, 0.96167, 0.641], "xyz": [-6.01183128, 1.886445816555567, -11.251473], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.29500000000000004, 0.3333299999999999, 0.641], "xyz": [-2.31979436, 0.24511006152059198, -11.251473], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.038330000000000086, 0.7049999999999998, 0.641], "xyz": [-2.744374359999999, 4.263175703468135, -11.251473], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333, 0.29500000000000004, 0.14100000000000001], "xyz": [-2.3197943600000004, -0.24511006152059261, -2.4749730000000008], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9616699999999999, 0.66667, 0.14100000000000001], "xyz": [-6.01183128, -1.886445816555567, -2.4749730000000008], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.705, 0.03832999999999999, 0.14100000000000001], "xyz": [-2.744374360000001, -4.263175703468137, -2.474973000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333, 0.03833, 0.359], "xyz": [-1.3721687200000006, -1.8864458165555673, -6.301527], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7049999999999998, 0.6666700000000001, 0.359], "xyz": [-5.06420564, -0.24511006152059153, -6.301527], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.96167, 0.29500000000000004, 0.359], "xyz": [-4.639625640000002, -4.263175703468137, -6.301527000000001], "label": "C"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.96833, 0.33333, 0.917], "xyz": [-4.805728720000002, -4.060654554280628, -16.096101], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.3650000000000001, 0.031670000000000045, 0.917], "xyz": [-1.4645056400000012, -2.1315558780761608, -16.096101], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.6666699999999999, 0.6350000000000001, 0.917], "xyz": [-4.80576564, -0.20252114918750666, -16.096101], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.96833, 0.635, 0.583], "xyz": [-5.919494360000001, -2.1315558780761603, -10.233399], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.66667, 0.03166999999999996, 0.583], "xyz": [-2.578271280000001, -4.060654554280628, -10.233399], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.3650000000000001, 0.3333300000000001, 0.583], "xyz": [-2.578234360000001, -0.2025211491875077, -10.233399], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.031669999999999976, 0.6666699999999999, 0.08300000000000007], "xyz": [-2.5782712799999983, 4.060654554280627, -1.456899000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.635, 0.96833, 0.08300000000000007], "xyz": [-5.91949436, 2.1315558780761608, -1.4568990000000015], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.33333, 0.365, 0.08300000000000007], "xyz": [-2.57823436, 0.20252114918750783, -1.4568990000000015], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.03167000000000009, 0.365, 0.41700000000000004], "xyz": [-1.4645056399999998, 2.13155587807616, -7.3196010000000005], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.33333, 0.96833, 0.41700000000000004], "xyz": [-4.805728719999999, 4.060654554280628, -7.3196010000000005], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.635, 0.66667, 0.41700000000000004], "xyz": [-4.80576564, 0.20252114918750797, -7.319601000000001], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. L. Hoard\",\n    title = \"  The Crystal Structure of Potassium Silver Cyanide\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"84\",\n    year = \"1933\",\n    page_first = \"231\",\n    page_last = \"255\",\n    pages = \"231--255\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.780101"}}}, "tags": {"pearson": "hP36", "aflow": "AB2CD2_hP36_163_h_i_bf_i", "strukturbericht": "F5_10", "mineral": "Potassium Silver Cyanide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.577, 0.0, -2.190280800275041e-16], [0.0, 0.0, -3.9182], [1.7885000000000004, -8.171, -3.90815409777899e-16]], "a": 3.577, "b": 3.9182, "c": 8.364446978133103, "alpha": 90.0, "beta": 102.34640630928904, "gamma": 90.0, "volume": 114.5198448394}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.9389099999999999, 0.75, 0.8778199999999999], "xyz": [-1.7884999999999995, -7.172667219999999, -2.938650000000001], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.06108999999999998, 0.25, 0.12217999999999996], "xyz": [5.4874043087238514e-17, -0.9983327799999996, -0.97955], "label": "Cu"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.05580000000000007, 0.75, 0.11160000000000014], "xyz": [4.118625440696639e-17, -0.9118836000000011, -2.93865], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9441999999999999, 0.25, 0.8883999999999999], "xyz": [-1.7884999999999993, -7.259116399999998, -0.9795500000000006], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8208, 0.75, 0.6416], "xyz": [-1.7884999999999998, -5.242513599999999, -2.938650000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.17920000000000003, 0.25, 0.35840000000000005], "xyz": [1.6506653821579678e-16, -2.9284864, -0.9795500000000001], "label": "O"}, {"species": [{"element": "Sr", "occu": 1.0}], "abc": [0.6690400000000001, 0.75, 0.33808000000000005], "xyz": [-1.7885, -2.7624516800000003, -2.9386500000000004], "label": "Sr"}, {"species": [{"element": "Sr", "occu": 1.0}], "abc": [0.3309599999999999, 0.25, 0.6619199999999996], "xyz": [-1.1661878573931988e-16, -5.408548319999997, -0.9795500000000004], "label": "Sr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Yoshitaka Matsushita and Yasunao Oyama and Masashi Hasegawa and Humihiko Takei\",\n    title = \"  Growth and Structural Refinement of Orthorhombic SrCuO$_2$ Crystals\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"114\",\n    year = \"1994\",\n    page_first = \"289\",\n    page_last = \"293\",\n    pages = \"289--293\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.799475"}}}, "tags": {"pearson": "oC16", "aflow": "AB2C_oC16_63_c_2c_c", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.948], [4.015499999999999, 3.72, 4.736627657402176e-16], [-4.0155, 3.72, -1.8094156457402187e-17]], "a": 3.948, "b": 5.4738140496366885, "c": 5.4738140496366885, "alpha": 94.37532788189078, "beta": 90.0, "gamma": 90.0, "volume": 117.94776336}, "sites": [{"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.25000000000000006, 0.75], "xyz": [-2.00775, 3.7200000000000006, 1.9740000000000002], "label": "Ga"}, {"species": [{"element": "Ga", "occu": 1.0}], "abc": [0.5, 0.7500000000000001, 0.25000000000000006], "xyz": [2.0077499999999997, 3.7200000000000006, 1.9740000000000004], "label": "Ga"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [5.977542002733846e-33, 0.5000000000000001, 0.5], "xyz": [0.0, 3.7200000000000006, 2.277843046414078e-16], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [8.151259763378225e-33, 0.5, 5.3099699070244045e-17], "xyz": [2.0077499999999997, 1.8600000000000003, 2.3683138287010883e-16], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [4.8700196827865094e-33, 6.297232747201827e-18, 0.5], "xyz": [-2.00775, 1.86, -9.047078228701072e-18], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.22500000000000006, 0.22500000000000006], "xyz": [-2.0078660956102114e-16, 1.6740000000000006, 1.974], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.7750000000000002, 0.7750000000000001], "xyz": [-2.4631408024333727e-16, 5.766000000000002, 1.9740000000000004], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {K. Schubert and S. Bhan and W. Burkhardt and R. Gohle and H. G. Meissner and M. P\\\"{o}tzschke and E. Stolz},\n    title = \"  Einige strukturelle Ergebnisse an metallischen Phasen (5)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"47\",\n    year = \"1960\",\n    page_first = \"303\",\n    page_last = \"303\",\n    pages = \"303--303\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.819512"}}}, "tags": {"pearson": "oC16", "aflow": "A3B5_oC16_65_ah_bej", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.819655, -2.819655, 0.0], [-2.819655, 0.0, -2.819655], [0.0, -2.819655, -2.819655]], "a": 3.9875943422131095, "b": 3.9875943422131095, "c": 3.9875943422131095, "alpha": 60.00000000000001, "beta": 60.00000000000001, "gamma": 60.00000000000001, "volume": 44.835076545820876}, "sites": [{"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cl"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.819655, -2.819655, -2.819655], "label": "Na"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"David Walker and Pramod K. Verma and Lachlan M. D. Cranswick and Raymond L. Jones and Simon M. Clark and Stephan Buhre\",\n    title = \"  Halite-sylvite thermoelasticity\",\n    journal = \" American Mineralogist\",\n    volume = \"89\",\n    year = \"2004\",\n    page_first = \"204\",\n    page_last = \"210\",\n    pages = \"204--210\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.858115"}}}, "tags": {"pearson": "cF8", "aflow": "AB_cF8_225_a_b", "strukturbericht": "B1", "mineral": "Halite, Rock Salt"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.7780500000000004, -3.079672938397843, -0.0], [1.778049999999999, -3.0796729383978425, -0.0], [-4.440892098500626e-16, -2.0531152922652285, 6.455]], "a": 3.5561000000000007, "b": 3.5561, "c": 6.7736480129493986, "alpha": 74.78183064464116, "beta": 74.78183064464115, "gamma": 59.999999999999986, "volume": 70.69273896340704}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.5000000000000002, 0.5, 0.49999999999999956], "xyz": [-1.3322676295501877e-15, -4.106230584530457, 3.2274999999999974], "label": "Na"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7333000000000002, 0.7333000000000001, 0.8000999999999997], "xyz": [-1.4581349994102766e-15, -6.159345876795685, 5.164645499999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.26670000000000016, 0.26670000000000016, 0.19989999999999997], "xyz": [-4.2301579128434255e-16, -2.0531152922652294, 1.2903544999999998], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. M. R. Engelsman and G. A. Wiegers and F. Jellinek and B. Van Laar\",\n    title = \"  Crystal structures and magnetic structures of some metal(I) chromium(III) sulfides and selenides\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"6\",\n    year = \"1973\",\n    page_first = \"574\",\n    page_last = \"582\",\n    pages = \"574--582\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.877299"}}}, "tags": {"pearson": "hR4", "aflow": "ABC2_hR4_166_a_b_c", "strukturbericht": "F5_1", "mineral": "Caswellsilverite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.3136, 0.0, -2.028994816827335e-16], [0.0, 0.0, -4.3763], [1.6568000000000003, -5.239, -2.1934648819528242e-16]], "a": 3.3136, "b": 4.3763, "c": 5.494734501320332, "alpha": 90.0, "beta": 107.54922316462739, "gamma": 90.0, "volume": 75.97235093552}, "sites": [{"species": [{"element": "P", "occu": 1.0}], "abc": [0.89832, 0.91944, 0.79664], "xyz": [-1.6567999999999998, -4.17359696, -4.023745272], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.1016800000000001, 0.08056000000000008, 0.20335999999999999], "xyz": [-3.0314342325254984e-16, -1.0654030399999999, -0.3525547280000004], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.3983200000000001, 0.58056, 0.79664], "xyz": [-1.964569378287706e-16, -4.17359696, -2.5407047279999997], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.60168, 0.41944000000000015, 0.20335999999999987], "xyz": [-1.6568000000000003, -1.0654030399999994, -1.8355952720000006], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Allan Brown and Stig Rundqvist\",\n    title = \"  Refinement of the crystal structure of black phosphorus\",\n    journal = \" Acta Crystallographica\",\n    volume = \"19\",\n    year = \"1965\",\n    page_first = \"684\",\n    page_last = \"685\",\n    pages = \"684--685\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.887813"}}}, "tags": {"pearson": "oC8", "aflow": "A_oC8_64_f", "strukturbericht": "A17", "mineral": "black P"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2540000000000007, -2.1719917126913724, -3.071414172261562e-16], [-1.2539999999999993, 2.1719917126913724, 1.535707086130781e-16], [0.0, 0.0, -4.183]], "a": 2.5080000000000005, "b": 2.508, "c": 4.183, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 22.78628686614353}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.94005], "xyz": [-1.2540125400000002, -0.723989997591415, -3.9322291500000004], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.44005000000000005], "xyz": [-1.2540125399999995, 0.7239899975914149, -1.84072915], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.05994999999999995], "xyz": [-1.2540125399999995, 0.7239899975914149, -0.25077084999999977], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.55995], "xyz": [-1.2540000000000002, -0.724011717508542, -2.34227085], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Akira Yoshiasa and Yu Murai and Osamu Ohtaka and Tomoo Katsura\",\n    title = \"  Detailed Structures of Hexagonal Diamond (lonsdaleite) and Wurtzite-type BN\",\n    journal = \" Japanese Journal of Applied Physics\",\n    volume = \"42\",\n    year = \"2003\",\n    page_first = \"1694\",\n    page_last = \"1704\",\n    pages = \"1694--1704\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.897195"}}}, "tags": {"pearson": "hP4", "aflow": "A_hP4_194_f", "strukturbericht": "None", "mineral": "Lonsdaleite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.120000000000001, -3.6719477120460207, -5.192502428384778e-16], [-2.119999999999999, 3.6719477120460207, 2.596251214192389e-16], [0.0, 0.0, -6.84]], "a": 4.240000000000001, "b": 4.24, "c": 6.84, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 106.49235876567387}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cd"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.748], "xyz": [-2.1200212000000005, -1.2239703308563006, -5.11632], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.2520000000000001], "xyz": [-2.1200211999999996, 1.2239703308562997, -1.7236800000000008], "label": "I"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Richard M. Bozorth\",\n    title = \"  The Crystal Structure of Cadmium Iodide\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"44\",\n    year = \"1922\",\n    page_first = \"2232\",\n    page_last = \"2236\",\n    pages = \"2232--2236\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.908604"}}}, "tags": {"pearson": "hP3", "aflow": "AB2_hP3_164_a_d", "strukturbericht": "C6", "mineral": "trigonal omega"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.65, 0.0, 3.459627207591273e-16], [-3.459627207591273e-16, 5.65, 3.459627207591273e-16], [0.0, 0.0, 5.65]], "a": 5.65, "b": 5.65, "c": 5.65, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 180.36212500000002}, "sites": [{"species": [{"element": "N", "occu": 1.0}], "abc": [0.0699, 0.0699, 0.0699], "xyz": [0.39493500000000004, 0.39493500000000004, 0.3949350000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.5699, 0.4301, 0.9301], "xyz": [3.219935, 2.430065, 5.255065000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.9301, 0.5699, 0.4301], "xyz": [5.255065000000001, 3.219935, 2.4300650000000004], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.4301, 0.9301, 0.5699], "xyz": [2.4300649999999995, 5.255065000000001, 3.2199350000000004], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.9621999999999999, 0.9621999999999999, 0.9621999999999999], "xyz": [5.43643, 5.43643, 5.4364300000000005], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.4622, 0.5378000000000001, 0.0378], "xyz": [2.6114300000000004, 3.0385700000000004, 0.21357000000000037], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0378, 0.4622, 0.5378000000000001], "xyz": [0.21356999999999984, 2.6114300000000004, 3.038570000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.5378000000000001, 0.0378, 0.4622], "xyz": [3.0385700000000004, 0.21357, 2.6114300000000004], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Sam J. La Placa and Walter C Hamilton\",\n    title = \"  Refinement of the crystal structure of $\\alpha$-N$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"28\",\n    year = \"1972\",\n    page_first = \"984\",\n    page_last = \"985\",\n    pages = \"984--985\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.918517"}}}, "tags": {"pearson": "cP8", "aflow": "A_cP8_198_2a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.1540000000000012, -5.4628882470722395, -7.725072009021504e-16], [-3.1539999999999986, 5.4628882470722395, 3.862536004510752e-16], [0.0, 0.0, -6.56]], "a": 6.308000000000001, "b": 6.308, "c": 6.56, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 226.05693785020782}, "sites": [{"species": [{"element": "Ho", "occu": 1.0}], "abc": [0.33399999999999996, 0.33399999999999996, 0.75], "xyz": [-2.1068719999999996, -2.1297113521578322e-17, -4.92], "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1.0}], "abc": [1.0, 0.666, 0.75], "xyz": [-5.254564, -1.8246046745221278, -4.92], "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1.0}], "abc": [0.666, 6.9341348290584184e-18, 0.75], "xyz": [-2.1005640000000008, -3.6382835725501117, -4.92], "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1.0}], "abc": [0.666, 0.666, 0.25], "xyz": [-4.201128, 2.1297113521578322e-17, -1.6400000000000001], "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1.0}], "abc": [6.216846129783718e-18, 0.334, 0.25], "xyz": [-1.0534359999999996, 1.824604674522128, -1.6399999999999997], "label": "Ho"}, {"species": [{"element": "Ho", "occu": 1.0}], "abc": [0.33399999999999996, 6.3003206152291e-17, 0.2500000000000001], "xyz": [-1.0534360000000005, -1.8246046745221274, -1.6400000000000008], "label": "Ho"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -4.92], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, -1.64], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.833], "xyz": [-3.15403154, -1.8209445393965895, -5.46448], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.667], "xyz": [-3.1540315399999996, 1.8209445393965904, -4.37552], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.33333, 0.66666, 0.16700000000000004], "xyz": [-3.1539684599999998, 1.8209445393965897, -1.0955200000000003], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.66666, 0.33333000000000007, 0.33299999999999996], "xyz": [-3.1539684600000006, -1.8209445393965895, -2.18448], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.644, 0.672, 0.904], "xyz": [-4.150664, 0.15296087091802266, -5.93024], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.028000000000000025, 0.356, 0.904], "xyz": [-1.2111359999999995, 1.7918273450396944, -5.9302399999999995], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.32799999999999985, 0.972, 0.904], "xyz": [-4.100199999999998, 3.518100031114523, -5.9302399999999995], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.672, 0.644, 0.596], "xyz": [-4.150664, -0.15296087091802296, -3.90976], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.972, 0.328, 0.5960000000000001], "xyz": [-4.100200000000001, -3.5181000311145216, -3.909760000000001], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.356, 0.028000000000000105, 0.596], "xyz": [-1.2111360000000009, -1.791827345039694, -3.90976], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.356, 0.328, 0.09600000000000009], "xyz": [-2.157336, -0.15296087091802257, -0.6297600000000007], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.972, 0.6440000000000001, 0.09599999999999997], "xyz": [-5.096864000000001, -1.7918273450396933, -0.6297600000000003], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.672, 0.02800000000000004, 0.09599999999999997], "xyz": [-2.207800000000001, -3.5181000311145225, -0.6297600000000003], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.32799999999999996, 0.356, 0.404], "xyz": [-2.157336, 0.15296087091802274, -2.65024], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.028000000000000025, 0.6720000000000002, 0.404], "xyz": [-2.2077999999999998, 3.518100031114523, -2.6502399999999997], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.644, 0.972, 0.404], "xyz": [-5.096863999999999, 1.7918273450396942, -2.65024], "label": "H"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Mansmann and W. E. Wallace\",\n    title = \"  The Structure of HoD$_3$\",\n    journal = \" Le Journal de Physique\",\n    volume = \"25\",\n    year = \"1964\",\n    page_first = \"454\",\n    page_last = \"459\",\n    pages = \"454--459\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.931634"}}}, "tags": {"pearson": "hP24", "aflow": "A3B_hP24_165_adg_f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -3.45], [-2.925000000000001, -5.066248612138967, -7.164183775012015e-16], [-2.9249999999999985, 5.066248612138967, 3.5820918875060077e-16]], "a": 3.45, "b": 5.8500000000000005, "c": 5.85, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 102.24956261449469}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.74, 0.74], "xyz": [-4.329, 7.934765189664213e-17, -3.45], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [7.868473091937868e-33, 1.0, 0.26], "xyz": [-3.6855000000000007, -3.7490239729828354, -6.232839884260453e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.26, 1.2577784160937328e-17], "xyz": [-0.7605000000000003, -1.3172246391561315, -3.45], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.4, 0.4], "xyz": [-2.34, 2.3675475183425985e-17, -1.725], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 1.0, 0.6], "xyz": [-4.680000000000001, -2.026499444855587, -1.7250000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.6000000000000001, 4.320212222561575e-17], "xyz": [-1.7550000000000012, -3.0397491672833805, -1.7250000000000005], "label": "Fe"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [0.0, 0.0, -1.725], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.12499999999999989, 0.66667, 0.33334], "xyz": [-2.92502925, -1.6887326498842816, -0.43125], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.875, 0.33333999999999997, 0.66667], "xyz": [-2.9250292499999992, 1.688732649884282, -3.0187500000000003], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Sterling B. Hendricks and Peter R. Kosting\",\n    title = \"  The Crystal Structure of Fe$_2$P, Fe$_2$N, Fe$_3$N and FeB\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"511\",\n    page_last = \"533\",\n    pages = \"511--533\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.942816"}}}, "tags": {"pearson": "hP9", "aflow": "A2B_hP9_150_ef_bd", "strukturbericht": "C22", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.1485650000000005, 1.8178248503110348, 3.91122], [-3.1485649999999996, 1.8178248503110344, 3.91122], [-8.881784197001252e-16, -3.635649700622069, 3.9112199999999997]], "a": 5.339999123036757, "b": 5.3399991230367565, "c": 5.339999123036757, "alpha": 72.25995340837045, "beta": 72.25995340837048, "gamma": 72.25995340837045, "volume": 134.3161376683696}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.11545999999999994, 0.11545999999999994, 0.11545999999999994], "xyz": [-1.3057054792930924e-17, 1.6791333873686904e-17, 1.3547683835999993], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8845399999999999, 0.8845399999999999, 0.8845399999999999], "xyz": [-1.9606254184623134e-16, -1.3803537495719248e-16, 10.378891616399999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.10705999999999978, 0.8128899999999998, 0.19519000000000009], "xyz": [-2.22235163395, 0.9626655059792133, 4.361557870799999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.19518999999999995, 0.10705999999999992, 0.81289], "xyz": [0.27748303344999947, -2.405945724132164, 4.3615578708], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8128899999999999, 0.19518999999999997, 0.10706000000000006], "xyz": [1.9448686005000004, 1.4432802181529487, 4.3615578708], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8929400000000002, 0.18711000000000008, 0.80481], "xyz": [2.22235163395, -0.9626655059792139, 7.372102129200001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.8048099999999999, 0.8929400000000001, 0.18711000000000008], "xyz": [-0.27748303344999975, 2.405945724132163, 7.3721021292], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.18711000000000003, 0.80481, 0.89294], "xyz": [-1.9448686005000004, -1.443280218152949, 7.3721021292], "label": "C"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.20999999999999996, 0.20999999999999996, 0.20999999999999996], "xyz": [5.278089076909982e-18, -3.958967551575408e-17, 2.4640685999999996], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.7900000000000001, 0.7900000000000001, 0.7900000000000001], "xyz": [-1.3279441990476933e-16, -2.530262227319481e-16, 9.269591400000001], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.18479999999999988, 0.6753999999999999, 0.3468000000000001], "xyz": [-1.544685989, 0.30284962006181737, 4.72084254], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.3468, 0.18480000000000005, 0.6754], "xyz": [0.5100675299999995, -1.4891621173747995, 4.72084254], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.6753999999999998, 0.34679999999999994, 0.18480000000000005], "xyz": [1.0346184589999996, 1.1863124973129804, 4.72084254], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.8152, 0.32459999999999994, 0.6532000000000001], "xyz": [1.5446859890000002, -0.3028496200618188, 7.012817460000001], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.6531999999999999, 0.8152, 0.32460000000000017], "xyz": [-0.5100675300000003, 1.489162117374799, 7.012817460000001], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.3246, 0.6531999999999999, 0.8151999999999999], "xyz": [-1.034618459, -1.1863124973129813, 7.012817459999999], "label": "H"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Everly B. Fleischer\",\n    title = \"  X-Ray Structure Determination of Cubane\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"86\",\n    year = \"1964\",\n    page_first = \"3889\",\n    page_last = \"3890\",\n    pages = \"3889--3890\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.965747"}}}, "tags": {"pearson": "hR16", "aflow": "AB_hR16_148_cf_cf", "strukturbericht": "None", "mineral": "Cubane"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.11, 0.0, 2.516649172247811e-16], [-2.516649172247811e-16, 4.11, 2.516649172247811e-16], [0.0, 0.0, 7.246]], "a": 4.11, "b": 4.11, "c": 7.246, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 122.40015660000003}, "sites": [{"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.25, 0.25, 0.2058], "xyz": [1.0275, 1.0275, 1.4912268000000002], "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.75, 0.75, 0.7942], "xyz": [3.0825000000000005, 3.0825000000000005, 5.754773200000001], "label": "Pb"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.25, 0.25, 0.6497], "xyz": [1.0275, 1.0275, 4.707726200000001], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.75, 0.35029999999999994], "xyz": [3.0825000000000005, 3.0825000000000005, 2.5382738000000002], "label": "Cl"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.75, 0.25, 0.0], "xyz": [3.0825000000000005, 1.0275, 2.516649172247811e-16], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.25, 0.75, 0.0], "xyz": [1.0274999999999999, 3.0825000000000005, 2.516649172247811e-16], "label": "F"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"N. Pasero and N. Perchiazzi\",\n    title = \"  Crystal structure refinement of matlockite\",\n    journal = \" Mineralogical Magazine\",\n    volume = \"60\",\n    year = \"1996\",\n    page_first = \"833\",\n    page_last = \"836\",\n    pages = \"833--836\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.978465"}}}, "tags": {"pearson": "tP6", "aflow": "ABC_tP6_129_c_a_c", "strukturbericht": "E0_1", "mineral": "Matlockite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2350000000000005, -2.139082747347564, -3.024877593893963e-16], [-1.2349999999999997, 2.139082747347564, 1.5124387969469814e-16], [0.0, 0.0, -6.8]], "a": 2.4700000000000006, "b": 2.47, "c": 6.8, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 35.928033824449685}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -3.4], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.3333399999999999, 0.92857], "xyz": [-1.23501235, -0.7130204521733635, -6.314276], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.42857], "xyz": [-1.2350123499999996, 0.7130204521733633, -2.914276], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. W. Hull\",\n    title = \"  A New Method of X-Ray Crystal Analysis\",\n    journal = \" Physical Review\",\n    volume = \"10\",\n    year = \"1917\",\n    page_first = \"661\",\n    page_last = \"696\",\n    pages = \"661--696\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.988282"}}}, "tags": {"pearson": "hP4", "aflow": "A_hP4_186_ab", "strukturbericht": "None", "mineral": "graphite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.7763967583469646e-16, -4.5342, -2.7763967583469646e-16], [-7.6204, 0.0, -4.666149234111245e-16], [0.0, 0.0, -9.0452]], "a": 4.5342, "b": 7.6204, "c": 9.0452, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 312.533528399136}, "sites": [{"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.75, 0.7623, 0.9041], "xyz": [-5.80903092, -3.40065, -8.17776532], "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.75, 0.26229999999999987, 0.5959], "xyz": [-1.9988309199999987, -3.40065, -5.39003468], "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.25, 0.23770000000000002, 0.09589999999999987], "xyz": [-1.8113690800000002, -1.13355, -0.867434679999999], "label": "Pb"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.25, 0.7377, 0.4041], "xyz": [-5.62156908, -1.13355, -3.6551653200000005], "label": "Pb"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.875, 0.5783], "xyz": [-6.66785, -3.40065, -5.23083916], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.3749999999999999, 0.9217], "xyz": [-2.857649999999999, -3.40065, -8.33696084], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.25, 0.125, 0.42169999999999996], "xyz": [-0.9525499999999999, -1.13355, -3.8143608399999995], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.25, 0.625, 0.07830000000000004], "xyz": [-4.76275, -1.13355, -0.7082391600000006], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.9798, 0.16300000000000003], "xyz": [-7.4664679199999995, -3.40065, -1.4743676000000008], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.4798, 0.33699999999999997], "xyz": [-3.65626792, -3.40065, -3.0482324], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.25, 0.020199999999999885, 0.837], "xyz": [-0.15393207999999906, -1.13355, -7.5708324], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.25, 0.5202, 0.663], "xyz": [-3.9641320799999997, -1.13355, -5.9969676000000005], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Ronald L. Sass and E. B. Brackett and T. E. Brackett\",\n    title = \"  The Crystal Structure of Lead Chloride\",\n    journal = \" Journal of Physical Chemistry\",\n    volume = \"67\",\n    year = \"1963\",\n    page_first = \"2863\",\n    page_last = \"2864\",\n    pages = \"2863--2864\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:12.999213"}}}, "tags": {"pearson": "oP12", "aflow": "A2B_oP12_62_2c_c", "strukturbericht": "C23", "mineral": "Cotunnite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.5440000000000014, -4.406337254455225, -6.231002914061733e-16], [-2.5439999999999987, 4.406337254455225, 3.1155014570308666e-16], [0.0, 0.0, -8.982]], "a": 5.088000000000001, "b": 5.088, "c": 8.982, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 201.3714455649016}, "sites": [{"species": [{"element": "Na", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, -6.7364999999999995], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, -2.2455], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.08299999999999996], "xyz": [-2.5440254400000004, -1.4687643970275603, -0.7455059999999999], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.583], "xyz": [-2.5440254399999995, 1.4687643970275601, -5.236505999999999], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.917], "xyz": [-2.5440254399999995, 1.4687643970275601, -8.236494], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.41700000000000004], "xyz": [-2.5440000000000005, -1.4688084604001046, -3.7454940000000003], "label": "Na"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-2.5440254400000004, -1.4687643970275603, -6.7364999999999995], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.25], "xyz": [-2.5440254399999995, 1.4687643970275601, -2.2455], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. Brauer and E. Zintl\",\n    title = \"  Konstitution von Phosphiden, Arseniden, Antimoniden und Wismutiden des Lithiums, Natriums und Kaliums\",\n    journal = { Zeitschrift f\\\"{u}r Physikalische Chemie},\n    volume = \"37B\",\n    year = \"1937\",\n    page_first = \"323\",\n    page_last = \"352\",\n    pages = \"323--352\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.013826"}}}, "tags": {"pearson": "hP8", "aflow": "AB3_hP8_194_c_bf", "strukturbericht": "D0_18", "mineral": "Sodium arsenide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 4.1681], [6.871, -0.0, 4.207274078470732e-16], [-4.207274078470732e-16, 6.871, 4.207274078470732e-16]], "a": 4.1681, "b": 6.871, "c": 6.871, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 196.77867275210002}, "sites": [{"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ba"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [4.9752907079600676e-33, 0.5, 0.5], "xyz": [3.4355, 3.4355, 4.2072740784707327e-16], "label": "Ba"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.20600000000000002, 1.0, 0.5], "xyz": [6.871, 3.4355, 0.8586286000000007], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7940000000000002, 0.5, 0.0], "xyz": [3.4355, 0.0, 3.3094714000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.476, 0.1797, 0.6797], "xyz": [1.2347187, 4.6702187, 1.9840156], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.524, 0.6797, 0.8202999999999999], "xyz": [4.6702187, 5.636281299999999, 2.184084400000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.524, 0.32030000000000003, 0.17969999999999997], "xyz": [2.2007813000000005, 1.2347187, 2.1840844], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.47600000000000003, 0.8202999999999999, 0.32030000000000003], "xyz": [5.636281299999999, 2.2007813000000005, 1.9840156000000009], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. Yamaoka and J. T. Lemley and J. M. Jenks and H. Steinfink\",\n    title = \"  Structural chemistry of the polysulfides dibarium trisulfide and monobarium trisulfide\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"14\",\n    year = \"1975\",\n    page_first = \"129\",\n    page_last = \"131\",\n    pages = \"129--131\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.023532"}}}, "tags": {"pearson": "tP8", "aflow": "AB3_tP8_113_a_ce", "strukturbericht": "D0_17", "mineral": "Barium trisulfide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[7.201173225251978e-16, 4.478, 2.7419841832909236e-16], [5.088628564071664, -0.0, 7.258167363713305], [5.088628564071664, -0.0, -7.362632636286694]], "a": 4.478, "b": 8.864261624227874, "c": 8.950000000000001, "alpha": 110.31608686196554, "beta": 90.0, "gamma": 90.0, "volume": 333.1623962418946}, "sites": [{"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.5182, 0.24999999999999997, 0.75], "xyz": [5.088628564071664, 2.3204995999999998, -3.7074326362866943], "label": "Ag"}, {"species": [{"element": "Ag", "occu": 1.0}], "abc": [0.48180000000000006, 0.75, 0.25], "xyz": [5.088628564071664, 2.1575004, 3.6029673637133053], "label": "Ag"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0278, 0.0003000000000000455, 0.2983], "xyz": [1.5194644892317992, 0.12448839999999999, -2.1940958651952065], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0278, 0.4997, 0.2017000000000001], "xyz": [3.5691640748398656, 0.12448839999999999, 2.1418632289085116], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.9722, 0.9997, 0.7017000000000001], "xyz": [8.65779263891153, 4.353511599999999, 2.089630592621818], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.9722, 0.5003, 0.7983], "xyz": [6.608093053303463, 4.353511599999999, -2.2463285014819014], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.4045, 0.23660000000000003, 0.04550000000000002], "xyz": [1.435502117924617, 1.811351, 1.3822826133035238], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.4045, 0.2634, 0.45450000000000007], "xyz": [3.6531264461470485, 1.811351, -1.4345152495902183], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5955, 0.7634, 0.9545], "xyz": [8.741755010218712, 2.666649, -1.4867478858769125], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.5955, 0.7366, 0.5455000000000001], "xyz": [6.524130681996281, 2.666649, 1.3300499770168281], "label": "Te"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [5.088628564071664, 0.0, -0.0522326362866945], "label": "Au"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. Pertlik\",\n    title = {  Kristallchemie nat\\\"{u}rlicher Telluride I: Verfeinerung der Kristallstruktur des Sylvanits, AuAgTe$_4$},\n    journal = \" Tschermaks mineralogische und petrographische Mitteilungen\",\n    volume = \"33\",\n    year = \"1984\",\n    page_first = \"203\",\n    page_last = \"212\",\n    pages = \"203--212\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.032647"}}}, "tags": {"pearson": "mP12", "aflow": "ABC4_mP12_13_e_a_2g", "strukturbericht": "E1_b", "mineral": "Sylvanite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.5595299999999996, 2.32998, 3.606284785023164e-16], [-3.55953, 2.32998, -7.528822359458142e-17], [-0.0, -0.0, 9.7956]], "a": 4.254299075206161, "b": 4.254299075206162, "c": 9.7956, "alpha": 90.0, "beta": 90.0, "gamma": 113.58447455060583, "volume": 162.48223672759724}, "sites": [{"species": [{"element": "I", "occu": 1.0}], "abc": [0.15484999999999996, 0.15484999999999996, 0.11750000000000001], "xyz": [-1.2253506698201023e-16, 0.7215948059999998, 1.150983], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.8451500000000001, 0.84515, 0.8825000000000002], "xyz": [8.585857180776202e-17, 3.9383651939999997, 8.644617000000002], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.6548499999999999, 0.6548499999999999, 0.38250000000000006], "xyz": [-3.568051702984576e-16, 3.0515748059999996, 3.746817000000001], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.34515000000000007, 0.34515, 0.6174999999999999], "xyz": [1.1030956859059415e-16, 1.608385194, 6.048782999999999], "label": "I"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. Petrillo and O. Moze and R. M. Ibberson\",\n    title = \"  High resolution neutron powder diffraction investigation of the low temperature crystal structure of molecular iodine (I$_2$)\",\n    journal = \" Physica B\",\n    volume = \"180-181\",\n    year = \"1992\",\n    page_first = \"639\",\n    page_last = \"641\",\n    pages = \"639--641\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.044384"}}}, "tags": {"pearson": "oC8", "aflow": "A_oC8_64_f", "strukturbericht": "A14", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.602759106099141e-16, -9.15, -5.602759106099141e-16], [-8.848776009791443, 0.0, 2.554067956914898], [-8.848776009791443, 0.0, -20.045932043085102]], "a": 9.15, "b": 9.21, "c": 21.91210232605367, "alpha": 82.28213680126856, "beta": 90.0, "gamma": 90.0, "volume": 1829.8383910647726}, "sites": [{"species": [{"element": "P", "occu": 1.0}], "abc": [0.7987299999999999, 0.88058, 0.81853], "xyz": [-15.035043805996738, -7.3083795, -14.159135593726328], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.7987299999999999, 0.6194199999999999, 0.68147], "xyz": [-11.51128422337759, -7.3083795, -12.07866053552898], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.20127000000000006, 0.11941999999999997, 0.1814699999999999], "xyz": [-2.662508213586146, -1.8416205000000005, -3.332728492443875], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.20127000000000006, 0.38058000000000003, 0.31853], "xyz": [-6.186267796205295, -1.8416205000000005, -5.413203550641225], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.96738, 0.94308, 0.88305], "xyz": [-16.159015334760447, -8.851527, -15.292869881838998], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.96738, 0.5569199999999999, 0.6169499999999999], "xyz": [-10.387312694613879, -8.851527, -10.944926247416307], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.03261999999999998, 0.05692000000000003, 0.11694999999999989], "xyz": [-1.5385366848224376, -0.2984729999999999, -2.1989942043312043], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.03261999999999998, 0.44308, 0.38305], "xyz": [-7.310239324969005, -0.2984729999999999, -6.5469378387538955], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.05231000000000008, 0.13021000000000002, 0.81965], "xyz": [-8.4050983806605, -0.47863650000000074, -16.098083010444814], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.05231000000000008, 0.36978999999999973, 0.68035], "xyz": [-9.292453638922384, -0.47863650000000074, -12.69378107572539], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.94769, 0.86979, 0.1803499999999999], "xyz": [-9.292453638922385, -8.6713635, -1.3937810757253881], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.94769, 0.63021, 0.3196499999999999], "xyz": [-8.4050983806605, -8.6713635, -4.798083010444813], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.21901000000000004, 0.1922299999999998, 0.88366], "xyz": [-9.520309621174514, -2.0039415000000003, -17.222819825834833], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.21901000000000004, 0.30777, 0.61634], "xyz": [-8.17724239840837, -2.0039415000000003, -11.569044260335374], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.78099, 0.80777, 0.11634], "xyz": [-8.177242398408369, -7.1460585, -0.26904426033537415], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.78099, 0.6922299999999999, 0.38366], "xyz": [-9.520309621174514, -7.1460585, -5.922819825834831], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.32128, 0.37917, 0.8261999999999999], "xyz": [-10.666049138922311, -2.939712, -15.593523106773489], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.32128, 0.12082999999999997, 0.6738], "xyz": [-7.0315028806605735, -2.939712, -13.198340979396715], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.67872, 0.62083, 0.17379999999999995], "xyz": [-7.031502880660574, -6.210288, -1.8983409793967143], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.67872, 0.8791699999999999, 0.32620000000000005], "xyz": [-10.666049138922311, -6.210288, -4.293523106773491], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.48468, 0.41939000000000004, 0.89598], "xyz": [-11.63941449999937, -4.4348220000000005, -16.889603631512852], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.48468, 0.0806099999999999, 0.60402], "xyz": [-6.058137519583514, -4.4348220000000005, -11.902260454657354], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.51532, 0.58061, 0.10401999999999989], "xyz": [-6.058137519583514, -4.715178, -0.6022604546573517], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.51532, 0.91939, 0.3959799999999999], "xyz": [-11.63941449999937, -4.715178, -5.589603631512849], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.55068, 0.6062299999999998, 0.8277599999999999], "xyz": [-12.68905631028083, -5.038722, -15.044868090463606], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.55068, 0.89377, 0.67224], "xyz": [-13.857271719093497, -5.038722, -11.1929280387917], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.44931999999999994, 0.39377, 0.17223999999999995], "xyz": [-5.008495709302054, -4.1112779999999995, -2.446995995706598], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.44931999999999994, 0.10622999999999984, 0.32776000000000005], "xyz": [-3.840280300489387, -4.1112779999999995, -6.298936047378505], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.7225900000000001, 0.69248, 0.88328], "xyz": [-13.943547285188963, -6.611698500000001, -15.93752987621178], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.7225900000000001, 0.80752, 0.6167199999999999], "xyz": [-12.602780744185365, -6.611698500000001, -10.300266253043525], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.27740999999999993, 0.30751999999999985, 0.11671999999999993], "xyz": [-3.7540047343939196, -2.5383014999999993, -1.554334209958423], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.27740999999999993, 0.19248, 0.38327999999999995], "xyz": [-5.0947712753975205, -2.5383014999999993, -7.191597833126678], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.6093299999999999, 0.031249999999999997, 0.92755], "xyz": [-8.484206438188036, -5.5753695, -18.513789642909995], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.6093299999999999, 0.46875, 0.5724499999999999], "xyz": [-9.213345581394849, -5.5753695, -10.278074443260207], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.3906700000000001, 0.96875, 0.0724499999999999], "xyz": [-9.21334558139485, -3.574630500000001, 1.0219255567397934], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.3906700000000001, 0.5312500000000001, 0.4275499999999999], "xyz": [-8.484206438188036, -3.574630500000001, -7.213789642909993], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.84119, 0.045889999999999986, 0.95503], "xyz": [-8.856916883720451, -7.6968885, -19.02726030056474], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.84119, 0.45411000000000007, 0.54497], "xyz": [-8.840635135862435, -7.6968885, -9.764603785605463], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.15881, 0.95411, 0.044969999999999954], "xyz": [-8.840635135862435, -1.4531115000000001, 1.5353962143945368], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.15881, 0.5458899999999999, 0.45503000000000005], "xyz": [-8.85691688372045, -1.4531115000000001, -7.727260300564742], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.86122, 0.28498999999999997, 0.92654], "xyz": [-10.720557599142627, -7.8801630000000005, -17.845474048158895], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.86122, 0.21501000000000006, 0.5734599999999999], "xyz": [-6.976994420440258, -7.8801630000000005, -10.946390038011309], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.13878000000000001, 0.71501, 0.07345999999999997], "xyz": [-6.976994420440259, -1.269837, 0.35360996198869016], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.13878000000000001, 0.78499, 0.42654000000000003], "xyz": [-10.720557599142627, -1.269837, -6.545474048158895], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.09081000000000006, 0.29603999999999986, 0.95536], "xyz": [-11.07335829865301, -0.8309115000000006, -18.394975358716696], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.09081000000000006, 0.20396000000000006, 0.54464], "xyz": [-6.624193720929875, -0.8309115000000006, -10.396888727453508], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.9091899999999999, 0.70396, 0.04464000000000001], "xyz": [-6.624193720929874, -8.3190885, 0.9031112725464917], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.9091899999999999, 0.7960399999999999, 0.45536], "xyz": [-11.07335829865301, -8.3190885, -7.094975358716698], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.12736000000000003, 0.53268, 0.93158], "xyz": [-12.95690876009722, -1.1653440000000004, -17.31388845340779], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.12736000000000003, 0.9673200000000001, 0.5684199999999999], "xyz": [-13.58941926927711, -1.1653440000000004, -8.923907675847513], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.87264, 0.46732000000000007, 0.06841999999999993], "xyz": [-4.740643259485667, -7.984656, -0.17797563276241152], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.87264, 0.03267999999999998, 0.43157999999999996], "xyz": [-4.108132750305774, -7.984656, -8.56795641032269], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.36285, 0.52471, 0.96696], "xyz": [-13.199453710525603, -3.3200775, -18.043469450708756], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.36285, 0.9752899999999998, 0.53304], "xyz": [-13.346874318848725, -3.3200775, -8.194326678546553], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.63715, 0.47528999999999993, 0.03303999999999985], "xyz": [-4.498098309057283, -5.8299225, 0.5516053645385526], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.63715, 0.024709999999999968, 0.46696000000000004], "xyz": [-4.350677700734159, -5.8299225, -9.297537407623654], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.36285, 0.76102, 0.9338299999999999], "xyz": [-14.997348020195027, -3.3200775, -16.775795923222784], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.36285, 0.73898, 0.5661700000000001], "xyz": [-11.548980009179303, -3.3200775, -9.462000206032522], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.63715, 0.23897999999999994, 0.06617000000000006], "xyz": [-2.700203999387859, -5.8299225, -0.7160681629474207], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.63715, 0.2610200000000001, 0.43382999999999994], "xyz": [-6.148572010403584, -5.8299225, -8.029863880137682], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.5944499999999999, 0.79379, 0.9558], "xyz": [-15.48173001897101, -5.4392175, -17.132508243261263], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.5944499999999999, 0.70621, 0.5442], "xyz": [-11.06459801040332, -5.4392175, -9.105287885994043], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.4055500000000001, 0.20620999999999995, 0.04420000000000002], "xyz": [-2.2158220006118747, -3.710782500000001, -0.3593558429089412], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.4055500000000001, 0.29379, 0.4558], "xyz": [-6.632954009179567, -3.710782500000001, -8.386576200176162], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.61095, 0.026190000000000005, 0.8278099999999999], "xyz": [-7.556854712361892, -5.590192500000001, -16.527331964794676], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.61095, 0.47380999999999995, 0.6721900000000001], "xyz": [-10.140697307220995, -5.590192500000001, -12.26453212137553], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.38905, 0.9738099999999998, 0.17219000000000007], "xyz": [-10.140697307220993, -3.5598075000000002, -0.9645321213755288], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.38905, 0.5261900000000002, 0.3278099999999998], "xyz": [-7.5568547123618925, -3.5598075000000002, -5.227331964794674], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.89945, 0.31318999999999986, 0.82643], "xyz": [-10.084242116278523, -8.2299675, -15.766651074940645], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.89945, 0.18681000000000003, 0.67357], "xyz": [-7.613309903304362, -8.2299675, -13.02521301122956], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.10054999999999992, 0.68681, 0.17357], "xyz": [-7.613309903304362, -0.9200324999999993, -1.7252130112295603], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.10054999999999992, 0.81319, 0.32643], "xyz": [-10.084242116278524, -0.9200324999999993, -4.4666510749406445], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.17615999999999998, 0.57334, 0.8306], "xyz": [-12.423150591186598, -1.611864, -15.185801832568899], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.17615999999999998, 0.92666, 0.6694], "xyz": [-14.123177438187732, -1.611864, -11.051994296686408], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.82384, 0.42666000000000004, 0.16939999999999988], "xyz": [-5.274401428396287, -7.538136000000001, -2.306062253601304], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.82384, 0.07333999999999993, 0.3306], "xyz": [-3.5743745813951544, -7.538136000000001, -6.439869789483797], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.35419, 0.74876, 0.83268], "xyz": [-13.99380833292458, -3.2408385, -14.779462770216504], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.35419, 0.7512399999999999, 0.66732], "xyz": [-12.552519696449748, -3.2408385, -11.458333359038804], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.64581, 0.25124, 0.1673199999999999], "xyz": [-3.7037436866583056, -5.909161500000001, -2.712401315953699], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.64581, 0.24876, 0.33267999999999986], "xyz": [-5.145032323133135, -5.909161500000001, -6.033530727131399], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.67704, 0.2547799999999999, 0.7994], "xyz": [-9.328202694001941, -6.194916, -15.373992641179454], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.67704, 0.24522000000000002, 0.7006], "xyz": [-8.369349325580943, -6.194916, -13.417871444990752], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.32296, 0.74522, 0.2006], "xyz": [-8.369349325580943, -2.9550840000000003, -2.1178714449907514], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.32296, 0.75478, 0.2993999999999999], "xyz": [-9.328202694001943, -2.9550840000000003, -4.073992641179451], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Thurn and H. Krebs\",\n    title = {  \"{U}ber Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen Phosphors},\n    journal = \" Acta Crystallographica B\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"125\",\n    page_last = \"135\",\n    pages = \"125--135\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.274379"}}}, "tags": {"pearson": "mP84", "aflow": "A_mP84_13_21g", "strukturbericht": "None", "mineral": "Hittorf"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.067499999999998, -4.0675, 4.067499999999999], [-4.0675, 4.0675, -4.0675], [4.0675, -4.0675, -4.0675]], "a": 7.045116659786407, "b": 7.045116659786408, "c": 7.045116659786408, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 269.1799301874999}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.7103999999999999, 0.4604, 0.7500000000000002], "xyz": [-1.711603999999997, -4.067500000000001, -2.033750000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7896000000000001, 0.03960000000000015, 0.25000000000000006], "xyz": [-2.355895999999999, -4.0675, 2.033749999999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.7103999999999998, 0.46039999999999986], "xyz": [-4.067499999999998, -2.0337500000000004, -1.7116039999999992], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.24999999999999978, 0.7896, 0.03960000000000008], "xyz": [-4.067499999999998, 2.0337500000000004, -2.3558960000000013], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.4603999999999998, 0.75, 0.7103999999999999], "xyz": [-2.033749999999998, -1.711603999999999, -4.067500000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.03959999999999997, 0.2500000000000002, 0.7896000000000002], "xyz": [2.03375, -2.3558959999999995, -4.067500000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.2103999999999997, 0.25, 0.9603999999999999], "xyz": [2.0337500000000013, -3.7453539999999985, -4.067500000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.28959999999999997, 0.75, 0.5396000000000001], "xyz": [-2.0337499999999986, -0.3221460000000001, -4.067500000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.9603999999999999, 0.2104, 0.2500000000000001], "xyz": [-3.745353999999997, -4.0675, 2.0337499999999977], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.5396000000000001, 0.2896, 0.75], "xyz": [-0.3221459999999998, -4.067500000000001, -2.03375], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.24999999999999967, 0.9603999999999999, 0.21039999999999995], "xyz": [-4.067499999999998, 2.0337500000000013, -3.7453540000000007], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7499999999999999, 0.5396, 0.28959999999999997], "xyz": [-4.067499999999998, -2.033749999999999, -0.3221460000000009], "label": "C"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.9016, 0.9016, 0.9016], "xyz": [-3.667257999999998, -3.667258, -3.6672580000000004], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.0, 0.5, 0.5984000000000003], "xyz": [0.40024200000000104, -0.40024200000000104, -4.467742000000001], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5, 0.5984000000000002, 5.930372772450133e-17], "xyz": [-4.467741999999999, 0.4002420000000004, -0.40024200000000126], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5983999999999999, 1.0, 0.5000000000000001], "xyz": [-4.4677419999999985, -0.400242, -3.6672580000000012], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.40159999999999985, 0.40159999999999996, 0.4015999999999999], "xyz": [-1.633507999999999, -1.633507999999999, -1.6335080000000002], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [1.0, 0.49999999999999994, 0.0984], "xyz": [-5.701007999999997, -2.4339920000000004, 1.6335079999999995], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.5, 0.09840000000000007, 7.65093804742049e-17], "xyz": [-2.433991999999999, -1.633508, 1.633507999999999], "label": "Pu"}, {"species": [{"element": "Pu", "occu": 1.0}], "abc": [0.09839999999999982, 1.0, 0.5], "xyz": [-2.4339919999999995, 1.6335080000000008, -5.701008000000001], "label": "Pu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. L. Green and G. P. Arnold and J. A. Leary and N. G. Nereson\",\n    title = \"  Crystallographic and magnetic ordering studies of plutonium carbides using neutron diffraction\",\n    journal = \" Journal of Nuclear Materials\",\n    volume = \"34\",\n    year = \"1970\",\n    page_first = \"281\",\n    page_last = \"289\",\n    pages = \"281--289\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.303034"}}}, "tags": {"pearson": "cI40", "aflow": "A3B2_cI40_220_d_c", "strukturbericht": "D5_c", "mineral": "Plutonium carbide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.325, -0.0, -0.0], [-2.0359753035824747e-16, 3.325, 2.0359753035824747e-16], [-1.6624999999999999, -1.6625, 5.69]], "a": 3.325, "b": 3.325, "c": 6.156615344489211, "alpha": 105.66633386321185, "beta": 105.66633386321185, "gamma": 90.0, "volume": 62.90650625000001}, "sites": [{"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.125, 0.8750000000000001, 0.25], "xyz": [-1.1102230246251565e-16, 2.493750000000001, 1.4225000000000003], "label": "Nb"}, {"species": [{"element": "Nb", "occu": 1.0}], "abc": [0.875, 0.125, 0.75], "xyz": [1.6625000000000003, -0.83125, 4.2675], "label": "Nb"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.37499999999999994, 0.625, 0.7499999999999999], "xyz": [1.804112415015878e-17, 0.8312500000000002, 4.2675], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.625, 0.375, 0.25], "xyz": [1.6625, 0.8312500000000002, 1.4225], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {N. Sch\\\"{o}nberg},\n    title = \"  An X-Ray Investigation of Transition Metal Phosphides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"8\",\n    year = \"1954\",\n    page_first = \"226\",\n    page_last = \"239\",\n    pages = \"226--239\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.320660"}}}, "tags": {"pearson": "tI8", "aflow": "AB_tI8_141_a_b", "strukturbericht": "\"40\"", "mineral": "alpha Niobium phosphide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.480000000000001, 3.163879475159151, 7.963333333333335], [-5.4799999999999995, 3.16387947515915, 7.963333333333333], [-1.7763568394002505e-15, -6.327758950318301, 7.963333333333332]], "a": 10.171293482694871, "b": 10.17129348269487, "c": 10.17129348269487, "alpha": 65.20005651183253, "beta": 65.20005651183253, "gamma": 65.20005651183251, "volume": 828.412484050611}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.4999999999999999, 0.5, 0.4999999999999999], "xyz": [-4.440892098500624e-16, 2.5843315824206633e-16, 11.944999999999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.38479999999999986, 0.3847999999999999, 0.38479999999999986], "xyz": [-1.5499068695135045e-16, 4.283229697264841e-16, 9.192871999999998], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6152, 0.6152, 0.6152], "xyz": [-1.2478551525418875e-16, 1.813713725616467e-16, 14.697128], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3843000000000001, 0.2130900000000002, 0.38430000000000014], "xyz": [0.9382307999999994, -0.541687804941998, 7.817524700000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3843000000000001, 0.38430000000000014, 0.21309000000000017], "xyz": [8.096279202618433e-17, 1.0833756098839962, 7.817524700000003], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.21309000000000008, 0.3843000000000002, 0.3843000000000001], "xyz": [-0.9382308000000009, -0.5416878049419979, 7.8175247000000025], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6156999999999999, 0.7869099999999998, 0.6157], "xyz": [-0.9382307999999993, 0.5416878049419965, 16.072475299999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6156999999999999, 0.6156999999999999, 0.7869099999999998], "xyz": [-3.8516390077347715e-16, -1.0833756098839953, 16.072475299999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7869099999999998, 0.6156999999999999, 0.6156999999999999], "xyz": [0.9382307999999994, 0.5416878049419981, 16.072475299999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4895, 0.21779999999999997, 0.48950000000000005], "xyz": [1.4889160000000001, -0.8596260534007414, 9.530517333333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4895, 0.48950000000000005, 0.21779999999999994], "xyz": [3.188027619671631e-16, 1.7192521068014828, 9.530517333333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.21779999999999997, 0.4895000000000001, 0.48949999999999994], "xyz": [-1.488916000000001, -0.8596260534007407, 9.530517333333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5105, 0.7822000000000001, 0.5105000000000001], "xyz": [-1.4889160000000006, 0.8596260534007407, 14.359482666666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5105, 0.5105, 0.7822], "xyz": [-3.18802761967163e-16, -1.7192521068014828, 14.359482666666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7822, 0.5105000000000002, 0.5105], "xyz": [1.4889159999999995, 0.8596260534007423, 14.359482666666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.38729999999999987, 0.5689899999999999, 0.3873000000000001], "xyz": [-0.9956611999999998, 0.5748452618416646, 10.699455033333331], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.38729999999999987, 0.3873000000000001, 0.56899], "xyz": [-1.3603198567579967e-15, -1.149690523683332, 10.699455033333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5689899999999999, 0.3872999999999999, 0.38729999999999987], "xyz": [0.9956612000000001, 0.5748452618416665, 10.699455033333331], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6126999999999999, 0.43101, 0.6126999999999999], "xyz": [0.9956611999999996, -0.5748452618416655, 13.190544966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6127, 0.6127, 0.43101], "xyz": [3.078284294133482e-16, 1.1496905236833324, 13.190544966666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4310099999999999, 0.6127000000000001, 0.6126999999999999], "xyz": [-0.9956612000000018, -0.5748452618416655, 13.190544966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.19909999999999992, 0.5060899999999999, 0.19910000000000005], "xyz": [-1.6823052, 0.9712793600791065, 7.201162699999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.19909999999999997, 0.1991, 0.50609], "xyz": [-6.538307673054078e-16, -1.9425587201582155, 7.2011627], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5060899999999999, 0.1990999999999998, 0.1991], "xyz": [1.6823052000000012, 0.9712793600791069, 7.2011626999999985], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8008999999999998, 0.49391, 0.8009], "xyz": [1.6823051999999994, -0.9712793600791079, 16.6888373], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8008999999999998, 0.8009000000000001, 0.49390999999999996], "xyz": [-3.1650415621697893e-16, 1.942558720158215, 16.6888373], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4939099999999999, 0.8009000000000003, 0.8009], "xyz": [-1.6823052000000025, -0.971279360079107, 16.6888373], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.19829999999999998, 0.6874, 0.19830000000000006], "xyz": [-2.680268, 1.54745345130034, 8.632253333333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.19829999999999998, 0.19830000000000003, 0.6874], "xyz": [-1.0983960407884296e-15, -3.094906902600681, 8.632253333333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6874, 0.1983000000000001, 0.19829999999999998], "xyz": [2.680268, 1.5474534513003408, 8.632253333333335], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8016999999999997, 0.3125999999999999, 0.8016999999999999], "xyz": [2.680267999999999, -1.5474534513003406, 15.257746666666662], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8016999999999999, 0.8017000000000002, 0.31259999999999977], "xyz": [-7.845422089758353e-16, 3.094906902600682, 15.257746666666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3125999999999999, 0.8016999999999999, 0.8016999999999999], "xyz": [-2.6802680000000003, -1.5474534513003406, 15.257746666666662], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10319999999999994, 0.4920899999999999, 0.10320000000000008], "xyz": [-2.1311171999999994, 1.2304010890946409, 5.562308699999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10319999999999994, 0.10319999999999994, 0.49209], "xyz": [-7.060050322138523e-16, -2.4608021781892844, 5.562308699999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.49208999999999997, 0.10320000000000003, 0.10319999999999996], "xyz": [2.1311172000000003, 1.2304010890946424, 5.5623087], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8967999999999999, 0.5079100000000001, 0.8968], "xyz": [2.1311171999999985, -1.2304010890946422, 18.327691299999998], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8968, 0.8968, 0.50791], "xyz": [7.820553094006755e-16, 2.460802178189285, 18.3276913], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5079099999999999, 0.8967999999999999, 0.8967999999999998], "xyz": [-2.131117200000001, -1.2304010890946417, 18.327691299999994], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9932999999999998, 0.6698000000000001, 0.9933], "xyz": [1.7727799999999985, -1.0235150102139847, 21.153798666666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9932999999999998, 0.9933, 0.6698000000000001], "xyz": [-2.8251534445189466e-16, 2.047030020427969, 21.153798666666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6697999999999998, 0.9933, 0.9932999999999998], "xyz": [-1.772780000000001, -1.023515010213985, 21.153798666666663], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.006699999999999938, 0.33020000000000005, 0.006700000000000049], "xyz": [-1.7727800000000005, 1.0235150102139847, 2.7362013333333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.006699999999999938, 0.006699999999999957, 0.33020000000000005], "xyz": [-6.814704911484172e-16, -2.0470300204279708, 2.7362013333333324], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3301999999999999, 0.006700000000000104, 0.006700000000000114], "xyz": [1.7727799999999991, 1.0235150102139845, 2.7362013333333346], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10079999999999997, 0.8374000000000001, 0.10080000000000001], "xyz": [-4.036568000000001, 2.33051362140223, 8.273903333333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10079999999999997, 0.10079999999999999, 0.8374000000000001], "xyz": [-1.3826797484739475e-15, -4.661027242804462, 8.273903333333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8373999999999999, 0.1008, 0.10079999999999975], "xyz": [4.036568000000001, 2.3305136214022317, 8.273903333333331], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8992, 0.1626, 0.8992], "xyz": [4.036568, -2.3305136214022295, 15.616096666666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8992, 0.8992000000000001, 0.16259999999999983], "xyz": [8.503278081661849e-16, 4.661027242804462, 15.616096666666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1625999999999999, 0.8991999999999998, 0.8992], "xyz": [-4.036568000000001, -2.3305136214022313, 15.616096666666664], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.0024999999999998604, 0.16801, 0.002500000000000027], "xyz": [-0.9069948000000007, 0.5236536919335902, 1.3777362999999991], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.002499999999999953, 0.0025000000000001293, 0.16800999999999988], "xyz": [-1.258692178263132e-15, -1.047307383867181, 1.3777362999999996], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.16801, 0.0025000000000001453, 0.0025000000000000317], "xyz": [0.9069947999999993, 0.5236536919335913, 1.3777363000000016], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9974999999999999, 0.8319900000000001, 0.9975], "xyz": [0.9069947999999992, -0.5236536919335912, 22.512263700000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9974999999999999, 0.9975, 0.83199], "xyz": [-4.021671884402166e-17, 1.0473073838671818, 22.5122637], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.83199, 0.9975000000000003, 0.9974999999999998], "xyz": [-0.9069948000000021, -0.5236536919335889, 22.5122637], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.36219999999999997, 0.5810900000000002, 0.09759999999999998], "xyz": [-1.1995172000000007, 2.3668665965718096, 8.288954033333335], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.09759999999999998, 0.3622, 0.58109], "xyz": [-1.450008000000001, -2.222245665762284, 8.288954033333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5810899999999999, 0.09760000000000002, 0.3621999999999999], "xyz": [2.6495251999999994, -0.14462093080952412, 8.288954033333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9023999999999999, 0.41891000000000006, 0.6378], "xyz": [2.649525199999999, 0.1446209308095249, 15.601045966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6377999999999999, 0.9024000000000001, 0.41890999999999995], "xyz": [-1.4500080000000004, 2.2222456657622844, 15.601045966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4189099999999999, 0.6378, 0.9024], "xyz": [-1.1995172000000014, -2.3668665965718088, 15.601045966666664], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6377999999999999, 0.41890999999999995, 0.9024000000000001], "xyz": [1.1995171999999992, -2.3668665965718096, 15.601045966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9023999999999999, 0.6378000000000001, 0.4189099999999999], "xyz": [1.450007999999999, 2.222245665762285, 15.601045966666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.41890999999999995, 0.9024, 0.6377999999999999], "xyz": [-2.6495252000000002, 0.1446209308095247, 15.601045966666666], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.09759999999999998, 0.5810900000000001, 0.36219999999999997], "xyz": [-2.6495252000000007, -0.14462093080952446, 8.288954033333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.36219999999999997, 0.09760000000000035, 0.5810899999999999], "xyz": [1.4500079999999973, -2.222245665762282, 8.288954033333335], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5810899999999999, 0.3622, 0.09759999999999988], "xyz": [1.1995171999999998, 2.366866596571809, 8.288954033333331], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.37649999999999995, 0.6826099999999999, 0.20240000000000014], "xyz": [-1.6774827999999995, 2.0701579793913822, 10.045824633333334], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.20239999999999994, 0.37649999999999983, 0.6826099999999997], "xyz": [-0.9540680000000002, -2.487821708907142, 10.045824633333329], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6826099999999998, 0.20240000000000005, 0.37650000000000006], "xyz": [2.6315507999999985, 0.41766372951575864, 10.045824633333334], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7976, 0.3173900000000001, 0.6235], "xyz": [2.631550799999999, -0.4176637295157593, 13.844175366666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6234999999999998, 0.7975999999999999, 0.31739], "xyz": [-0.9540679999999997, 2.4878217089071417, 13.844175366666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.31739, 0.6235, 0.7976], "xyz": [-1.6774828000000008, -2.0701579793913836, 13.844175366666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6234999999999999, 0.31739000000000006, 0.7975999999999999], "xyz": [1.677482799999999, -2.0701579793913827, 13.844175366666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7976, 0.6235000000000002, 0.31739], "xyz": [0.9540679999999994, 2.4878217089071435, 13.844175366666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.31739, 0.7976000000000002, 0.6234999999999999], "xyz": [-2.631550800000001, -0.41766372951575864, 13.844175366666667], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.2023999999999999, 0.6826099999999998, 0.3764999999999997], "xyz": [-2.6315508, 0.4176637295157603, 10.045824633333329], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3765, 0.2024000000000001, 0.68261], "xyz": [0.954067999999999, -2.487821708907143, 10.045824633333334], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6826099999999998, 0.3765000000000001, 0.2023999999999999], "xyz": [1.6774827999999988, 2.070157979391384, 10.045824633333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1673, 0.5520899999999997, 0.8921000000000001], "xyz": [-2.1086492, -3.368930503944217, 12.83283203333333], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8920999999999999, 0.16730000000000023, 0.5520899999999999], "xyz": [3.971903999999998, -0.14167852289762484, 12.832832033333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.55209, 0.8921000000000001, 0.1673], "xyz": [-1.8632547999999998, 3.5106090268418417, 12.832832033333334], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10789999999999994, 0.44791000000000003, 0.8327], "xyz": [-1.8632548000000018, -3.5106090268418417, 11.057167966666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8327, 0.1079000000000001, 0.44791000000000003], "xyz": [3.971904, 0.14167852289762733, 11.057167966666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4479099999999999, 0.8327, 0.10790000000000008], "xyz": [-2.1086491999999994, 3.368930503944214, 11.057167966666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8327, 0.44791000000000025, 0.10790000000000001], "xyz": [2.1086492000000003, 3.3689305039442163, 11.057167966666668], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.10789999999999994, 0.8327, 0.4479099999999999], "xyz": [-3.9719040000000008, 0.1416785228976267, 11.057167966666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.44790999999999986, 0.10790000000000002, 0.8326999999999999], "xyz": [1.863254799999998, -3.5106090268418413, 11.057167966666665], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8920999999999999, 0.5520900000000002, 0.16729999999999992], "xyz": [1.8632547999999993, 3.5106090268418426, 12.832832033333334], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1673, 0.8920999999999999, 0.55209], "xyz": [-3.9719039999999994, -0.14167852289762733, 12.832832033333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.55209, 0.16730000000000023, 0.8920999999999998], "xyz": [2.1086491999999977, -3.368930503944213, 12.832832033333332], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.17769999999999997, 0.3473, 0.0033000000000000455], "xyz": [-0.9294079999999997, 1.640155119922503, 4.207029], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.003299999999999851, 0.17769999999999994, 0.34729999999999994], "xyz": [-0.9557120000000011, -1.62496849844174, 4.207028999999998], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3472999999999999, 0.003300000000000158, 0.17769999999999994], "xyz": [1.8851199999999988, -0.01518662148076325, 4.2070289999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9966999999999998, 0.6527000000000001, 0.8222999999999999], "xyz": [1.8851199999999988, 0.01518662148076435, 19.682971], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8222999999999997, 0.9967, 0.6527], "xyz": [-0.9557120000000013, 1.624968498441739, 19.682970999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6526999999999998, 0.8223, 0.9966999999999998], "xyz": [-0.9294080000000017, -1.640155119922503, 19.682970999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.8222999999999997, 0.6527000000000001, 0.9966999999999999], "xyz": [0.9294079999999977, -1.6401551199225037, 19.682971], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9966999999999998, 0.8223, 0.6526999999999998], "xyz": [0.9557119999999996, 1.6249684984417405, 19.682971], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6526999999999998, 0.9967000000000003, 0.8222999999999997], "xyz": [-1.8851200000000026, 0.015186621480765754, 19.682970999999995], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.003299999999999851, 0.34729999999999994, 0.17769999999999986], "xyz": [-1.8851200000000006, -0.015186621480763832, 4.207028999999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.1777, 0.0033000000000000806, 0.34729999999999994], "xyz": [0.9557119999999991, -1.624968498441739, 4.207029], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.3472999999999999, 0.1777000000000001, 0.0032999999999999623], "xyz": [0.9294079999999993, 1.6401551199225037, 4.207029], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"D. Geist and R. Kloss and H. Follner\",\n    title = \"  Verfeinerung des $\\beta$-rhomboedrischen Bors\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1800\",\n    page_last = \"1802\",\n    pages = \"1800--1802\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.599998"}}}, "tags": {"pearson": "hR105", "aflow": "A_hR105_166_bc9h4i", "strukturbericht": "None", "mineral": "beta Boron"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 4.523], [5.09, -0.0, 3.116726103830014e-16], [-4.1319583003231697e-16, 6.748, 4.1319583003231697e-16]], "a": 4.523, "b": 5.09, "c": 6.748, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 155.35292836}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.852, 0.036, 0.25], "xyz": [0.18323999999999988, 1.687, 3.8535959999999996], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.648, 0.536, 0.25], "xyz": [2.72824, 1.687, 2.930904], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.14800000000000002, 0.9640000000000001, 0.75], "xyz": [4.90676, 5.061, 0.6694040000000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.35199999999999987, 0.46399999999999997, 0.75], "xyz": [2.3617599999999994, 5.061, 1.5920959999999997], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.328, 0.186, 0.063], "xyz": [0.9467399999999999, 0.425124, 1.483544], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.172, 0.6859999999999999, 0.43700000000000006], "xyz": [3.4917399999999996, 2.9488760000000003, 0.7779560000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6719999999999999, 0.8140000000000002, 0.563], "xyz": [4.143260000000001, 3.799124, 3.0394560000000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.8280000000000001, 0.314, 0.9370000000000002], "xyz": [1.5982599999999996, 6.322876000000002, 3.7450440000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.6719999999999999, 0.8140000000000003, 0.9370000000000002], "xyz": [4.1432600000000015, 6.322876000000002, 3.0394560000000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.8280000000000001, 0.31400000000000006, 0.563], "xyz": [1.59826, 3.799124, 3.7450440000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.328, 0.18599999999999997, 0.43700000000000006], "xyz": [0.9467399999999996, 2.9488760000000003, 1.4835440000000002], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.172, 0.6859999999999999, 0.063], "xyz": [3.4917399999999996, 0.425124, 0.7779560000000001], "label": "Fe"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.05, 0.39000000000000007, 0.25], "xyz": [1.9851000000000003, 1.687, 0.2261500000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.45, 0.8900000000000001, 0.25], "xyz": [4.530100000000001, 1.687, 2.03535], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.95, 0.61, 0.75], "xyz": [3.1048999999999993, 5.061, 4.296849999999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.55, 0.10999999999999999, 0.75], "xyz": [0.5598999999999996, 5.061, 2.4876500000000004], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. H. Herbstein and J. Smuts\",\n    title = \"  Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe$_3$C\",\n    journal = \" Acta Crystallographica\",\n    volume = \"17\",\n    year = \"1964\",\n    page_first = \"1331\",\n    page_last = \"1332\",\n    pages = \"1331--1332\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.618748"}}}, "tags": {"pearson": "oP16", "aflow": "AB3_oP16_62_c_cd", "strukturbericht": "D0_11", "mineral": "Cementite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.015, 4.015, -3.505], [4.015, -4.015, -3.505], [-4.014999999999999, -4.015, 3.5049999999999994]], "a": 6.672741190845033, "b": 6.672741190845033, "c": 6.6727411908450325, "alpha": 106.01625315096942, "beta": 106.01625315096943, "gamma": 116.62697103364282, "volume": 226.00555449999993}, "sites": [{"species": [{"element": "Se", "occu": 1.0}], "abc": [0.75, 0.75, 0.0], "xyz": [2.220446049250313e-16, -2.220446049250313e-16, -5.2575], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.2499999999999999, 0.2499999999999999, 1.0], "xyz": [-4.014999999999999, -4.015, 1.7525000000000004], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.75, 0.24999999999999994, 0.49999999999999994], "xyz": [-4.014999999999999, 2.2287727219350016e-16, -1.7525000000000004], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.24999999999999978, 0.7499999999999998, 0.4999999999999998], "xyz": [1.335598298624063e-15, -4.014999999999999, -1.7524999999999993], "label": "Se"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.821, 0.32099999999999984, 0.1419999999999998], "xyz": [-2.577629999999999, 1.4373700000000011, -3.5049999999999994], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.32099999999999984, 0.17899999999999974, 0.4999999999999998], "xyz": [-2.5776299999999988, -1.4373699999999987, 5.540012892879532e-16], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.679, 0.821, 0.49999999999999994], "xyz": [-1.4373699999999996, -2.577629999999999, -3.505000000000001], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.17900000000000005, 0.679, 0.8580000000000001], "xyz": [-1.4373699999999996, -5.45237, -3.769962120259152e-16], "label": "Tl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R.R. Yadav and R. P. Ram and S Bhan\",\n    title = \"  On the Thallium-Selenium-Tellurium System\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"67\",\n    year = \"1976\",\n    page_first = \"173\",\n    page_last = \"177\",\n    pages = \"173--177\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.638679"}}}, "tags": {"pearson": "tI16", "aflow": "AB_tI16_140_ab_h", "strukturbericht": "B37", "mineral": "I4/mcm"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.417, 0.0, 3.316955855490606e-16], [-3.316955855490606e-16, 5.417, 3.316955855490606e-16], [0.0, 0.0, 5.417]], "a": 5.417, "b": 5.417, "c": 5.417, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 158.95584671299997}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.7085, 2.7085, 3.316955855490606e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.658477927745303e-16, 2.7085, 2.7085], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.7085, 0.0, 2.7085], "label": "Fe"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3851, 0.3851, 0.3851], "xyz": [2.0860867, 2.0860867, 2.0860867], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8851, 0.1149, 0.6149], "xyz": [4.7945867, 0.6224133, 3.3309133], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6149, 0.8851, 0.1149], "xyz": [3.3309132999999993, 4.7945867, 0.6224133000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1149, 0.6149, 0.8851], "xyz": [0.6224132999999997, 3.3309132999999997, 4.7945867], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6149, 0.6149, 0.6149], "xyz": [3.3309132999999997, 3.3309132999999997, 3.3309133], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1149, 0.8851, 0.3851], "xyz": [0.6224132999999996, 4.7945867, 2.0860867], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3851, 0.1149, 0.8851], "xyz": [2.0860867, 0.6224133, 4.7945867], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8851, 0.3851, 0.1149], "xyz": [4.7945867, 2.0860867, 0.6224133000000004], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Crystal structure refinement of a weakly anisotropic pyrite\",\n    journal = \" American Mineralogist\",\n    volume = \"62\",\n    year = \"1977\",\n    page_first = \"1168\",\n    page_last = \"1172\",\n    pages = \"1168--1172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.651496"}}}, "tags": {"pearson": "cP12", "aflow": "AB2_cP12_205_a_c", "strukturbericht": "C2", "mineral": "Pyrite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.67], [3.73, -0.0, 2.283966280409814e-16], [-1.8650000000000004, 7.36, 3.3647170806573526e-16]], "a": 3.67, "b": 3.73, "c": 7.592616479185552, "alpha": 104.21926721694828, "beta": 90.0, "gamma": 90.0, "volume": 100.751776}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.25, 0.06099999999999997, 0.12199999999999994], "xyz": [-4.5601300513453654e-17, 0.8979199999999996, 0.9175], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7500000000000001, 0.9390000000000001, 0.8780000000000001], "xyz": [1.8649999999999995, 6.462080000000001, 2.752500000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.25, 0.75, 0.5], "xyz": [1.8649999999999998, 3.68, 0.9175000000000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7500000000000001, 0.25, 0.5], "xyz": [-2.220446049250313e-16, 3.68, 2.7525000000000004], "label": "Si"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.25, 0.39599999999999996, 0.7919999999999999], "xyz": [-2.586419967087749e-16, 5.82912, 0.9175000000000003], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.75, 0.6039999999999999, 0.20799999999999974], "xyz": [1.865, 1.5308799999999982, 2.7525], "label": "Zr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. G. Cotter and J. A. Kohn and R. A. Potter\",\n    title = \"  Physical and X-Ray Study of the Disilicides of Titanium, Zirconium, and Hafnium\",\n    journal = \" Journal of the American Ceramic Society\",\n    volume = \"39\",\n    year = \"1956\",\n    page_first = \"11\",\n    page_last = \"12\",\n    pages = \"11--12\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.664359"}}}, "tags": {"pearson": "oC12", "aflow": "A2B_oC12_63_2c_c", "strukturbericht": "C49", "mineral": "Zirconium Disilicide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.7414999999999994, -3.7415, -8.881784197001252e-16], [-3.7415, 0.0, -3.7415000000000003], [4.440892098500626e-16, -3.7415, -3.7415000000000003]], "a": 5.291280043618935, "b": 5.291280043618935, "c": 5.291280043618935, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 104.75318689674998}, "sites": [{"species": [{"element": "Na", "occu": 1.0}], "abc": [0.875, 0.8749999999999997, 0.8750000000000002], "xyz": [-6.547624999999998, -6.547625000000001, -6.547625000000001], "label": "Na"}, {"species": [{"element": "Na", "occu": 1.0}], "abc": [0.125, 0.12500000000000008, 0.12499999999999993], "xyz": [-0.9353750000000002, -0.9353749999999997, -0.9353750000000003], "label": "Na"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.625, 0.6249999999999999, 0.625], "xyz": [-4.676874999999999, -4.676875, -4.676875000000001], "label": "Tl"}, {"species": [{"element": "Tl", "occu": 1.0}], "abc": [0.375, 0.3750000000000002, 0.3750000000000001], "xyz": [-2.8061250000000006, -2.806125, -2.8061250000000015], "label": "Tl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. Kuriyama and S. Saito and K. Iwamura\",\n    title = \"  Ultrasonic study on the elastic moduli of the NaTl (B32) structure\",\n    journal = \" Journal of Physics and Chemistry of Solids\",\n    volume = \"40\",\n    year = \"1979\",\n    page_first = \"457\",\n    page_last = \"461\",\n    pages = \"457--461\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.707757"}}}, "tags": {"pearson": "cF16", "aflow": "AB_cF16_227_a_b", "strukturbericht": "B32", "mineral": "Zintl Phase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.8082603161789503, -5.117, 0.9260253757724467], [-2.8082603161789508, 5.117, 0.9260253757724474], [0.0, 0.0, -6.148]], "a": 5.9099524532774375, "b": 5.9099524532774375, "c": 6.148, "alpha": 99.01477407354402, "beta": 99.01477407354402, "gamma": 119.95468421821354, "volume": 176.69189739386704}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.8338000000000001, 0.16619999999999996, 3.8741615054779534e-18], "xyz": [-2.8082603161789508, -3.4161092, 0.9260253757724468], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.16620000000000001, 0.8338000000000001, 1.943607619294537e-17], "xyz": [-2.808260316178951, 3.4161092000000006, 0.9260253757724473], "label": "Al"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.7853, 0.7853000000000001, 0.7737], "xyz": [-4.410653652590661, 6.532264507086438e-16, -3.3022921448117946], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.2147, 0.21470000000000003, 0.22629999999999995], "xyz": [-1.2058669797672414, 5.689995141722193e-17, -0.9936571036433108], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.42689, 0.06951000000000002, 0.7752], "xyz": [-1.394020420951231, -1.8287134600000001, -4.306250603466557], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.93049, 0.57311, 0.2247999999999999], "xyz": [-4.22250021140667, -1.8287134599999997, 0.010301355011451916], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.57311, 0.93049, 0.2248], "xyz": [-4.22250021140667, 1.8287134600000003, 0.010301355011451678], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.06950999999999996, 0.42689000000000005, 0.7752], "xyz": [-1.3940204209512312, 1.8287134600000003, -4.306250603466557], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. I. Troyanov\",\n    title = \"  The crystal structure of titanium(II) tetrachloroaluminate Ti(AlCl$_4$)$_2$ and refinement of the crystal structure of AlCl$_3$\",\n    journal = \" (Russian) Journal of Inorganic Chemistry (translated from Zhurnal Neorganicheskoi Khimii)\",\n    volume = \"37\",\n    year = \"1992\",\n    page_first = \"121\",\n    page_last = \"124\",\n    pages = \"121--124\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.720480"}}}, "tags": {"pearson": "mC16", "aflow": "AB3_mC16_12_g_ij", "strukturbericht": "D0_15", "mineral": "Aluminum trichloride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2280000000000002, -2.126958391694582, -0.0], [1.2279999999999993, -2.126958391694582, -0.0], [-2.220446049250313e-16, -1.4179722611297212, 3.3480000000000008]], "a": 2.4560000000000004, "b": 2.456, "c": 3.635897321615854, "alpha": 70.26055611118119, "beta": 70.26055611118119, "gamma": 59.999999999999986, "volume": 17.489315243886338}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.8333300000000002, 0.8333300000000001, 0.5000099999999996], "xyz": [-1.0003848949224903e-15, -4.253916783389164, 1.6740334799999992], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.16667000000000032, 0.16666999999999998, 0.4999899999999995], "xyz": [-6.673921326694197e-16, -1.4179722611297212, 1.6739665199999987], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Lipson and A. R. Stokes\",\n    title = \"  The structure of graphite\",\n    journal = \" Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences\",\n    volume = \"181\",\n    year = \"1942\",\n    page_first = \"101\",\n    page_last = \"105\",\n    pages = \"101--105\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.731344"}}}, "tags": {"pearson": "hR2", "aflow": "A_hR2_166_c", "strukturbericht": "None", "mineral": "rhombohedral graphite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.8102, 0.0, -1.720751217481946e-16], [0.0, 0.0, -3.0265], [3.2195964349583915e-16, -5.258, -3.2195964349583915e-16]], "a": 2.8102, "b": 3.0265, "c": 5.258, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 44.7196596374}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [1.0, 0.75, 0.5], "xyz": [-2.8102, -2.629, -2.2698750000000003], "label": "Cd"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Jing Zhu Hu\",\n    title = \"  A New High Pressure Phase of CdTe\",\n    journal = \" Solid State Communications\",\n    volume = \"63\",\n    year = \"1987\",\n    page_first = \"471\",\n    page_last = \"474\",\n    pages = \"471--474\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.736789"}}}, "tags": {"pearson": "oP2", "aflow": "AB_oP2_25_b_a", "strukturbericht": "None", "mineral": "High Pressure Cadmuum Telluride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 2.74], [4.75, -0.0, 2.9085361479749637e-16], [-2.9085361479749637e-16, 4.75, 2.9085361479749637e-16]], "a": 2.74, "b": 4.75, "c": 4.75, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 61.821250000000006}, "sites": [{"species": [{"element": "Be", "occu": 1.0}], "abc": [1.0, 0.336, 0.664], "xyz": [1.5959999999999999, 3.1540000000000004, 2.74], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.5, 0.836, 0.8359999999999999], "xyz": [3.970999999999999, 3.970999999999999, 1.3700000000000006], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [0.5, 0.16399999999999998, 0.16400000000000015], "xyz": [0.7789999999999999, 0.7790000000000007, 1.37], "label": "Be"}, {"species": [{"element": "Be", "occu": 1.0}], "abc": [2.310085295445102e-32, 0.6639999999999998, 0.33599999999999997], "xyz": [3.153999999999999, 1.5959999999999999, 2.9085361479749637e-16], "label": "Be"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [4.476162788490069e-33, 0.30999999999999994, 0.30999999999999994], "xyz": [1.4724999999999997, 1.4724999999999997, 1.8032924117444774e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.8099999999999999, 0.18999999999999997], "xyz": [3.8474999999999997, 0.9024999999999999, 1.3700000000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.19, 0.8099999999999999], "xyz": [0.9024999999999997, 3.8474999999999997, 1.3700000000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.0, 0.69, 0.69], "xyz": [3.2775, 3.2775, 2.74], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Deane K. Smith and Carl F. Cline and Stanley B. Austerman\",\n    title = \"  The Crystal Structure of $\\beta$-Beryllia\",\n    journal = \" Acta Crystallographica\",\n    volume = \"18\",\n    year = \"1965\",\n    page_first = \"393\",\n    page_last = \"397\",\n    pages = \"393--397\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.747218"}}}, "tags": {"pearson": "tP8", "aflow": "AB_tP8_136_g_f", "strukturbericht": "None", "mineral": "beta beryllia"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.2323, -6.433, 0.0], [-5.2323, 6.433, 0.0], [5.2323, 0.0, -12.243]], "a": 8.292192248736157, "b": 8.292192248736157, "c": 13.314203404259677, "alpha": 104.35747311036108, "beta": 104.35747311036108, "gamma": 101.75342723138243, "volume": 824.1837231474001}, "sites": [{"species": [{"element": "S", "occu": 1.0}], "abc": [0.75993, 0.85457, 0.9028], "xyz": [-3.723827910000001, 0.60881912, -11.052980400000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.45177, 0.85713, 0.5972], "xyz": [-3.7238279100000002, 2.6076808799999993, -7.3115196], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.64543, 0.74007, 0.5972], "xyz": [-4.124622090000001, 0.60881912, -7.3115196], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.64287, 0.04823000000000008, 0.9028], "xyz": [1.1076779099999996, -3.82531912, -11.052980400000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24007000000000012, 0.14543000000000003, 0.0972], "xyz": [-1.5084720900000008, -0.6088191200000006, -1.1900196], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.54823, 0.14287000000000002, 0.40279999999999994], "xyz": [-1.5084720900000006, -2.6076808799999998, -4.931480399999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.35457000000000016, 0.25993000000000005, 0.4028000000000001], "xyz": [-1.1076779100000007, -0.6088191200000006, -4.931480400000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.35713000000000006, 0.9517700000000001, 0.09720000000000005], "xyz": [-6.339977910000001, 3.8253191200000005, -1.1900196000000007], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.22627000000000008, 0.6800700000000001, 0.4918799999999999], "xyz": [-2.1685790580000015, 2.9192953999999998, -6.022086839999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6881900000000001, 0.7343900000000001, 0.008120000000000075], "xyz": [-7.400879058000001, 0.29720460000000004, -0.09941316000000092], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8199299999999998, 0.2737299999999997, 0.008119999999999683], "xyz": [-5.679870942, -3.5137046000000005, -0.09941315999999613], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.76561, 0.8118099999999999, 0.49188000000000004], "xyz": [-5.679870942, 0.29720459999999976, -6.022086840000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.77373, 0.31993000000000005, 0.5081200000000001], "xyz": [-3.063720942, -2.9192954, -6.220913160000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.31181000000000003, 0.26560999999999996, 0.9918799999999999], "xyz": [2.1685790579999993, -0.29720460000000054, -12.14358684], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.18007000000000029, 0.7262700000000004, 0.9918800000000003], "xyz": [0.4475709419999977, 3.513704600000001, -12.143586840000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2343900000000001, 0.18819000000000013, 0.5081199999999999], "xyz": [0.4475709419999982, -0.29720459999999965, -6.220913159999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.17762, 0.73806, 0.34763999999999995], "xyz": [-2.9721556920000003, 3.60531052, -4.256156519999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8904200000000001, 0.8299799999999997, 0.15235999999999983], "xyz": [-8.204455692, -0.3888105200000029, -1.865343479999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7619400000000001, 0.3223800000000001, 0.15236000000000005], "xyz": [-4.876294308000001, -2.82768948, -1.8653434800000006], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6700200000000002, 0.60958, 0.3476399999999999], "xyz": [-4.876294308000001, -0.3888105200000014, -4.2561565199999984], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8223800000000002, 0.26194000000000006, 0.65236], "xyz": [-2.260144308000001, -3.605310520000001, -7.986843480000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.10958000000000012, 0.17002000000000017, 0.84764], "xyz": [2.9721556919999985, 0.38881052000000027, -10.37765652], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.23805999999999994, 0.6776199999999999, 0.8476400000000001], "xyz": [-0.3560056919999987, 2.8276894799999996, -10.37765652], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.32997999999999994, 0.3904199999999999, 0.6523599999999999], "xyz": [-0.35600569199999926, 0.38881051999999977, -7.986843479999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24887000000000004, 0.5640900000000002, 0.24106000000000005], "xyz": [-2.9923523700000016, 2.027810260000001, -2.9512975800000008], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.82303, 0.007810000000000032, 0.25894], "xyz": [-2.9923523700000008, -5.244310260000001, -3.1702024200000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.9359099999999999, 0.2511299999999999, 0.25893999999999984], "xyz": [-4.856097630000001, -4.40518974, -3.170202419999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.49219, 0.6769700000000001, 0.24105999999999994], "xyz": [-4.856097630000001, 1.1886897400000003, -2.9512975799999994], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75113, 0.4359099999999998, 0.7589399999999996], "xyz": [-2.2399476300000005, -2.027810260000001, -9.291702419999995], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.17696999999999996, 0.99219, 0.7410599999999999], "xyz": [-2.23994763, 5.244310260000001, -9.07279758], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.06409000000000031, 0.7488700000000003, 0.7410600000000003], "xyz": [-0.3762023700000019, 4.405189739999999, -9.072797580000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.5078100000000001, 0.32302999999999993, 0.7589399999999998], "xyz": [-0.37620237000000134, -1.1886897400000012, -9.291702419999998], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Steven J. Rettig and James Trotter\",\n    title = \"  Refinement of the structure of orthorhombic sulfur, $\\alpha$-S$_8$\",\n    journal = \" Acta Crystallographic C\",\n    volume = \"43\",\n    year = \"1987\",\n    page_first = \"2260\",\n    page_last = \"2262\",\n    pages = \"2260--2262\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.896086"}}}, "tags": {"pearson": "oF128", "aflow": "A_oF128_70_4h", "strukturbericht": "A16", "mineral": "alpha"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.183], [-2.7025000000000015, -4.680867307454892, -6.619215949391444e-16], [-2.702499999999999, 4.680867307454892, 3.309607974695722e-16]], "a": 4.183, "b": 5.405000000000002, "c": 5.405, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 105.83026725398801}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.0, 0.66667, 0.3333399999999999], "xyz": [-2.702527025, -1.5602734995939396, -4.183], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.7945414262673561e-32, 0.33333999999999997, 0.6666700000000001], "xyz": [-2.7025270249999997, 1.5602734995939396, -3.3096079747188462e-21], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 0.5000000000000002], "xyz": [-2.7025000000000006, 1.0393613319903165e-15, -2.0915000000000004], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 2.425143460242815e-17], "xyz": [-1.3512500000000007, -2.340433653727446, -2.0915000000000004], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 3.657540307668011e-17, 0.4999999999999999], "xyz": [-1.3512499999999992, 2.340433653727445, -2.0915], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Werner Haucke\",\n    title = \"  Kristallstruktur von CaZn$_5$ und CaCu$_5$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"244\",\n    year = \"1940\",\n    page_first = \"17\",\n    page_last = \"22\",\n    pages = \"17--22\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.909441"}}}, "tags": {"pearson": "hP6", "aflow": "AB5_hP6_191_a_cg", "strukturbericht": "D2_d", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.699999999999998, -4.7, 4.699999999999999], [-4.7, 4.7, -4.7], [4.7, -4.7, -4.7]], "a": 8.140638795573722, "b": 8.140638795573723, "c": 8.140638795573723, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.4712206344907, "volume": 415.29200000000003}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -4.7], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.4999999999999999, 0.9999999999999999], "xyz": [1.254552017826427e-15, -4.7, -4.699999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4999999999999999, 0.9999999999999998, 0.49999999999999994], "xyz": [-4.699999999999998, -1.8318679906315082e-16, -4.7], "label": "Fe"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.034399999999999986, 0.7843999999999998, 0.75], "xyz": [-0.323359999999999, -1.1102230246251565e-15, -7.049999999999999], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.4655999999999998, 0.7155999999999998, 0.24999999999999994], "xyz": [-4.376639999999997, 2.609024107869118e-16, -2.35], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.75, 0.03439999999999982, 0.7843999999999999], "xyz": [1.815774197666542e-15, -7.050000000000001, -0.32335999999999926], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.24999999999999978, 0.4655999999999998, 0.7155999999999999], "xyz": [2.0255974675364995e-15, -2.3499999999999996, -4.37664], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.7844, 0.75, 0.03440000000000001], "xyz": [-7.049999999999999, -0.32335999999999987, -6.59060583885207e-16], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.7156, 0.24999999999999997, 0.4656], "xyz": [-2.3499999999999988, -4.376640000000001, -5.490008447850414e-16], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.9656, 0.2156, 0.25], "xyz": [-4.376639999999999, -4.7, 2.3499999999999996], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5344, 0.2843999999999999, 0.75], "xyz": [-0.32335999999999854, -4.700000000000001, -2.3499999999999996], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2499999999999999, 0.9656, 0.2155999999999999], "xyz": [-4.7, 2.350000000000001, -4.37664], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.75, 0.5344, 0.28440000000000004], "xyz": [-4.699999999999998, -2.3500000000000005, -0.3233600000000009], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2155999999999999, 0.24999999999999967, 0.9655999999999999], "xyz": [2.3500000000000023, -4.376640000000001, -4.699999999999999], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2844, 0.7499999999999998, 0.5343999999999999], "xyz": [-2.349999999999999, -0.32336000000000037, -4.699999999999999], "label": "Mn"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5619999999999998, 0.5369999999999998, 0.7749999999999998], "xyz": [-1.5227999999999984, -3.7599999999999993, -3.525], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.762, 0.28699999999999987, 0.7250000000000001], "xyz": [-1.5227999999999975, -5.6400000000000015, -1.1750000000000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.738, 0.9630000000000001, 0.024999999999999894], "xyz": [-7.877199999999999, 0.9400000000000011, -1.1750000000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9380000000000001, 0.21300000000000008, 0.475], "xyz": [-3.177199999999999, -5.640000000000001, 1.1749999999999994], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7749999999999999, 0.5619999999999998, 0.5369999999999997], "xyz": [-3.759999999999999, -3.524999999999999, -1.5227999999999988], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.02499999999999991, 0.7379999999999997, 0.963], "xyz": [0.9400000000000022, -1.1750000000000012, -7.877199999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.475, 0.938, 0.21300000000000005], "xyz": [-5.639999999999999, 1.1749999999999996, -3.1772000000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7250000000000001, 0.762, 0.28700000000000014], "xyz": [-5.639999999999999, -1.1750000000000012, -1.5228000000000013], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5369999999999999, 0.7749999999999999, 0.5619999999999998], "xyz": [-3.524999999999999, -1.5227999999999995, -3.76], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.21299999999999986, 0.47499999999999976, 0.9380000000000001], "xyz": [1.1750000000000027, -3.177200000000001, -5.640000000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2869999999999998, 0.7249999999999999, 0.762], "xyz": [-1.1749999999999983, -1.5228, -5.640000000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.963, 0.024999999999999974, 0.7380000000000001], "xyz": [-1.1749999999999978, -7.877200000000001, 0.9399999999999993], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.43799999999999983, 0.46299999999999975, 0.22499999999999992], "xyz": [-3.177199999999998, -0.9400000000000001, -1.1749999999999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.23799999999999988, 0.7129999999999999, 0.2749999999999998], "xyz": [-3.1771999999999996, 0.9400000000000008, -3.5249999999999995], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2619999999999999, 0.036999999999999596, 0.9750000000000001], "xyz": [3.177200000000003, -5.640000000000002, -3.5249999999999995], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.061999999999999944, 0.7869999999999997, 0.525], "xyz": [-1.522799999999998, 0.9399999999999986, -5.874999999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.22499999999999998, 0.43799999999999983, 0.46299999999999997], "xyz": [-0.9399999999999986, -1.1750000000000005, -3.1771999999999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9750000000000001, 0.26200000000000007, 0.03700000000000006], "xyz": [-5.639999999999999, -3.5250000000000004, 3.177199999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5249999999999999, 0.06199999999999985, 0.7869999999999999], "xyz": [0.9400000000000014, -5.875, -1.5228], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.275, 0.2379999999999998, 0.7129999999999999], "xyz": [0.9400000000000005, -3.525000000000001, -3.1771999999999987], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.46299999999999997, 0.22499999999999995, 0.4380000000000001], "xyz": [-1.174999999999998, -3.1772000000000005, -0.9400000000000011], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7869999999999999, 0.5249999999999998, 0.061999999999999854], "xyz": [-5.874999999999998, -1.5227999999999997, 0.9400000000000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7130000000000001, 0.27499999999999986, 0.23799999999999993], "xyz": [-3.5249999999999986, -3.177200000000001, 0.9400000000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.03699999999999981, 0.975, 0.2619999999999999], "xyz": [-3.525, 3.1772000000000014, -5.640000000000001], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Dachs\",\n    title = \"  Die Kristallstruktur des Bixbyits (Fe,Mn)$_2$O$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"107\",\n    year = \"1956\",\n    page_first = \"370\",\n    page_last = \"395\",\n    pages = \"370--395\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.941127"}}}, "tags": {"pearson": "cI80", "aflow": "AB3C6_cI80_206_a_d_e", "strukturbericht": "D5_3", "mineral": "Bixbyite (Mn,Fe)2O4"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.455499999999998, -4.4555, 4.455499999999999], [-4.4555, 4.4555, -4.4555], [4.4555, -4.4555, -4.4555]], "a": 7.717152373123131, "b": 7.717152373123133, "c": 7.717152373123133, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 353.79308101549987}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.3642599999999998, 0.36426000000000003, 0.36426000000000014], "xyz": [-1.6229604299999982, -1.6229604299999996, -1.622960430000002], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.9999999999999998, 0.0, 0.6357400000000001], "xyz": [-1.622960429999997, -7.28803957, 1.6229604299999978], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.9999999999999998, 0.63574, 1.1102230246251565e-16], "xyz": [-7.288039569999996, -1.6229604299999996, 1.6229604299999978], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6357399999999999, 1.0, 1.0], "xyz": [-2.832539569999998, -2.8325395699999993, -6.078460430000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.17915999999999987, 0.8076400000000001, 0.80764], "xyz": [-0.7982473799999994, -0.798247379999999, -6.3986326600000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [1.0, 0.3715200000000001, 0.19236000000000011], "xyz": [-5.253747379999997, -3.65725262, 1.9431326599999983], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.1923600000000001, 0.3715200000000002], "xyz": [0.7982473800000004, -0.7982473800000004, -2.5123673400000013], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8208399999999999, 0.6284799999999999, 0.6284799999999999], "xyz": [-3.6572526199999977, -3.6572526199999995, -1.9431326600000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8076399999999998, 0.17915999999999993, 0.8076399999999999], "xyz": [-0.7982473799999982, -6.398632659999999, -0.7982473800000011], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.37151999999999985, 6.696398500139061e-18, 0.19236000000000017], "xyz": [-0.7982473799999978, -2.51236734, 0.7982473799999983], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6284799999999998, 0.82084, 0.6284799999999999], "xyz": [-3.6572526199999977, -1.943132659999999, -3.657252620000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.19235999999999986, 1.042044012903649e-16, 0.3715200000000001], "xyz": [0.7982473800000007, -2.512367339999999, -0.7982473800000015], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8076399999999998, 0.8076399999999999, 0.17916], "xyz": [-6.398632659999997, -0.7982473799999996, -0.7982473800000013], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6284799999999997, 0.6284799999999999, 0.82084], "xyz": [-1.9431326599999967, -3.6572526199999986, -3.6572526200000017], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.37151999999999985, 0.19235999999999998, 1.8046563189102333e-17], "xyz": [-2.5123673399999986, -0.7982473799999995, 0.7982473799999991], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.19235999999999986, 0.37151999999999996, 1.8605235755113123e-16], "xyz": [-2.5123673399999977, 0.7982473799999996, -0.7982473800000014], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.7141200000000001, 0.3224900000000002, 0.3224900000000003], "xyz": [-3.1817616599999985, -3.1817616600000007, 0.30805326999999777], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.0, 0.39163000000000026, 0.6775100000000003], "xyz": [1.27373834, -1.27373834, -4.763553270000002], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.9999999999999998, 0.6775099999999998, 0.39163000000000003], "xyz": [-5.729238339999997, -3.18176166, -0.30805327000000116], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2858799999999997, 0.6083699999999999, 0.6083700000000001], "xyz": [-1.273738339999997, -1.2737383399999995, -4.147446730000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.32248999999999994, 0.7141200000000002, 0.32249000000000017], "xyz": [-3.181761659999999, 0.30805327000000027, -3.181761660000002], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.3916299999999999, 8.053577661164171e-17, 0.6775100000000001], "xyz": [1.2737383400000006, -4.763553269999999, -1.2737383400000013], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6083699999999997, 0.28587999999999986, 0.6083700000000001], "xyz": [-1.2737383399999966, -4.1474467299999995, -1.2737383400000013], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6775099999999996, 2.6094475632333353e-18, 0.3916299999999999], "xyz": [-1.2737383399999975, -4.763553269999997, 1.273738339999998], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.32248999999999994, 0.3224900000000003, 0.7141200000000004], "xyz": [0.30805327000000127, -3.1817616600000003, -3.1817616600000034], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6083699999999997, 0.60837, 0.28587999999999975], "xyz": [-4.147446729999999, -1.2737383399999977, -1.2737383400000004], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.3916299999999999, 0.6775099999999998, 9.472348247284581e-17], "xyz": [-4.763553269999998, 1.273738339999999, -1.2737383400000004], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6775099999999998, 0.39163000000000014, 1.0], "xyz": [-0.3080532699999985, -5.729238339999998, -3.181761660000002], "label": "Mn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. A. Oberteuffer and James A. Ibers\",\n    title = \"  A refinement of the atomic and thermal parameters of $\\alpha$-manganese from a single crystal\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1499\",\n    page_last = \"1504\",\n    pages = \"1499--1504\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.974898"}}}, "tags": {"pearson": "cI58", "aflow": "A_cI58_217_ac2g", "strukturbericht": "A12", "mineral": "alpha"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.52852824619954e-16, -4.1294, -2.52852824619954e-16], [-4.078773788743801, 0.0, 0.820587978376809], [0.0, 0.0, -7.4211]], "a": 4.1294, "b": 4.1605, "c": 7.4211, "alpha": 101.3752, "beta": 90.0, "gamma": 90.0, "volume": 124.99275972296236}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.81756, 0.30349000000000004], "xyz": [-3.334642298725382, 0.0, -1.5813497313982565], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.18243999999999982, 0.69651], "xyz": [-0.7441314900184183, 0.0, -5.019162290224934], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.41435999999999995, 0.61902, 0.82203], "xyz": [-2.5248425507081875, -1.7110581839999999, -5.592406462625188], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.41435999999999995, 0.38098, 0.17796999999999985], "xyz": [-1.5539312380356132, -1.7110581839999999, -1.0081055589980024], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.84093, 1.0, 0.5], "xyz": [-4.078773788743801, -3.472536342, -2.8899620216231914], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26141000000000003, 0.5, 1.0], "xyz": [-2.0393868943719005, -1.0794664540000003, -7.010806010811596], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.248, 0.97601, 0.81073], "xyz": [-3.980924005551837, -1.0240912000000002, -5.215606330224451], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.248, 0.023989999999999956, 0.18926999999999994], "xyz": [-0.09784978319196354, -1.0240912000000002, -1.38490569139874], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.28527, 0.6143799999999999, 0.35926], "xyz": [-2.505917040328416, -1.1779939380000002, -2.1619515438448564], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.28527, 0.3856200000000001, 0.64074], "xyz": [-1.5728567484153848, -1.1779939380000002, -4.438560477778335], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.79804, 0.51037, 0.81198], "xyz": [-2.0816837785611733, -3.295426376, -5.606981291475829], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.79804, 0.48963, 0.18801999999999985], "xyz": [-1.997090010182627, -3.295426376, -0.9935307301473622], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. B. Boisen, Jr. and G. V. Gibbs and M. S. T. Bukowinski\",\n    title = \"  Framework silica structures generated using simulated annealing with a potential energy function based on an H$_6$Si$_2$O$_7$ molecule\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"21\",\n    year = \"1994\",\n    page_first = \"269\",\n    page_last = \"284\",\n    pages = \"269--284\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:13.984750"}}}, "tags": {"pearson": "mP12", "aflow": "A2B_mP12_3_bc3e_2e", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5406450000000007, -2.6684754164269537, -3.773491935744748e-16], [-1.5406449999999994, 2.6684754164269537, 1.886745967872374e-16], [0.0, 0.0, -15.11976]], "a": 3.081290000000001, "b": 3.0812900000000005, "c": 15.11976, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 124.31990746895119}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -7.55988], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.83325], "xyz": [-1.5406604064500002, -0.8894829105575963, -12.59854002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.33325000000000005], "xyz": [-1.5406604064499998, 0.8894829105575965, -5.038660020000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.16649999999999998], "xyz": [-1.5406604064500002, -0.8894829105575963, -2.51744004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.6665000000000001], "xyz": [-1.5406604064499998, 0.8894829105575965, -10.077320040000002], "label": "Si"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.8746], "xyz": [0.0, 0.0, -13.223742096], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.37460000000000004], "xyz": [0.0, 0.0, -5.663862096000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.70785], "xyz": [-1.5406604064500002, -0.8894829105575963, -10.702522115999999], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.20784999999999998], "xyz": [-1.5406604064499998, 0.8894829105575965, -3.1426421159999998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.66667, 0.33334, 0.04149999999999998], "xyz": [-1.5406604064500002, -0.8894829105575963, -0.6274700399999998], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.5415], "xyz": [-1.5406604064499998, 0.8894829105575965, -8.18735004], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {A. Bauer and P. Reischauer and J. Kr\\\"{a}usslich and N. Schell and W. Matz and K. Goetz},\n    title = \"  Structure refinement of the silicon carbide polytypes 4H and 6H: unambiguous determination of the refinement parameters\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"57\",\n    year = \"2001\",\n    page_first = \"60\",\n    page_last = \"67\",\n    pages = \"60--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.000695"}}}, "tags": {"pearson": "hP12", "aflow": "AB_hP12_186_a2b_a2b", "strukturbericht": "B6", "mineral": "Moissanite-6H"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.0598549999999993, -2.059855, 2.0598549999999998], [-2.059855, 2.059855, -2.059855], [2.059855, -2.059855, -2.059855]], "a": 3.5677735162247894, "b": 3.5677735162247903, "c": 3.5677735162247903, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 34.95988065572581}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7998, 0.7998000000000001, 0.7998000000000001], "xyz": [-1.6474720289999993, -1.647472029, -1.647472029000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.5000000000000001, 0.7002], "xyz": [0.41238297099999993, -0.41238297099999993, -2.4722379710000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4999999999999998, 0.7001999999999999, 0.9999999999999999], "xyz": [-0.4123829709999993, -1.6474720289999996, -2.4722379710000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7001999999999997, 0.9999999999999999, 0.5], "xyz": [-2.4722379709999984, -0.41238297099999977, -1.647472029000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2001999999999996, 0.20019999999999982, 0.20019999999999993], "xyz": [-0.4123829709999988, -0.41238297099999943, -0.41238297100000043], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.0, 0.5, 0.2998], "xyz": [-2.4722379709999993, -1.6474720290000002, 0.4123829709999996], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4999999999999998, 0.29979999999999996, 1.0], "xyz": [0.4123829710000011, -2.4722379709999998, -1.6474720290000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.29979999999999973, 2.4331981426533814e-17, 0.5], "xyz": [0.4123829710000009, -1.6474720289999998, -0.41238297100000076], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. Crain and G. J. Ackland and S. J. Clark\",\n    title = \" Exotic structures of tetrahedral semiconductors\",\n    journal = \" Reports on Progress in Physics\",\n    volume = \"58\",\n    year = \"1995\",\n    page_first = \"705\",\n    page_last = \"754\",\n    pages = \"705--754\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.017077"}}}, "tags": {"pearson": "cI16", "aflow": "A_cI16_206_c", "strukturbericht": "None", "mineral": "BC8"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.9265, -2.9265, 0.0], [-2.9265, 0.0, -2.9265], [0.0, -2.9265, -2.9265]], "a": 4.138695990284862, "b": 4.138695990284862, "c": 4.138695990284862, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 50.12744636924999}, "sites": [{"species": [{"element": "Bi", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Bi"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [-2.9265, -2.9265, -2.9265], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.75, 0.7499999999999999, 0.75], "xyz": [-4.389749999999999, -4.389749999999999, -4.389749999999999], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [-1.46325, -1.46325, -1.46325], "label": "F"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. Hund and R. Fricke\",\n    title = \"  Der Kristallbau von $\\alpha$-BiF$_3$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische Chemie},\n    volume = \"258\",\n    year = \"1949\",\n    page_first = \"198\",\n    page_last = \"204\",\n    pages = \"198--204\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.068844"}}}, "tags": {"pearson": "cF16", "aflow": "AB3_cF16_225_a_bc", "strukturbericht": "D0_3", "mineral": "alpha bismuth trifluoride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 4.5582], [8.7966, -0.0, 5.386364016689804e-16], [-5.386364016689804e-16, 8.7966, 5.386364016689804e-16]], "a": 4.5582, "b": 8.7966, "c": 8.7966, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 352.71429800479194}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [1.0, 0.06609, 0.73933], "xyz": [0.5813672939999995, 6.503590278, 4.5582], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.56609, 0.76067], "xyz": [4.9796672939999995, 6.691309722, 2.279100000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.4339100000000001, 0.23933000000000007], "xyz": [3.8169327060000007, 2.1052902780000005, 2.2791000000000006], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [1.0, 0.93391, 0.26066999999999996], "xyz": [8.215232706, 2.2930097219999994, 4.558200000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [1.0, 0.26066999999999996, 0.93391], "xyz": [2.293009721999999, 8.215232706, 4.558200000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.76067, 0.56609], "xyz": [6.691309722, 4.9796672939999995, 2.279100000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.5, 0.23933000000000004, 0.4339100000000001], "xyz": [2.105290278, 3.8169327060000007, 2.2791000000000006], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [1.0, 0.73933, 0.06609], "xyz": [6.503590278, 0.581367294, 4.5582], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.25202, 0.18267000000000003, 0.18267000000000003], "xyz": [1.6068749220000003, 1.6068749220000003, 1.148757564], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.24797999999999998, 0.68267, 0.31733], "xyz": [6.005174922, 2.791425078, 1.1303424360000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.24797999999999998, 0.31733000000000006, 0.68267], "xyz": [2.791425078, 6.005174922, 1.1303424360000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.25201999999999997, 0.81733, 0.81733], "xyz": [7.1897250779999995, 7.1897250779999995, 1.1487575640000007], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7479799999999999, 0.81733, 0.81733], "xyz": [7.1897250779999995, 7.1897250779999995, 3.4094424360000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75202, 0.31733000000000006, 0.68267], "xyz": [2.791425078, 6.005174922, 3.427857564000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.75202, 0.68267, 0.31733], "xyz": [6.005174922, 2.791425078, 3.427857564000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.74798, 0.18267000000000003, 0.18267000000000003], "xyz": [1.6068749220000003, 1.6068749220000003, 3.409442436], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.13122, 0.46349], "xyz": [1.1542898519999998, 4.077136134, 4.5582], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.63122, 0.03650999999999999], "xyz": [5.552589852, 0.32116386599999985, 2.2791000000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.36878000000000005, 0.96349], "xyz": [3.244010148, 8.475436133999999, 2.2791000000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [6.962844338706578e-33, 0.86878, 0.53651], "xyz": [7.642310148, 4.719463866, 7.569403489014015e-16], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.5365099999999999, 0.86878], "xyz": [4.719463865999998, 7.642310148, 4.558200000000001], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.03650999999999999, 0.63122], "xyz": [0.3211638659999995, 5.552589852, 2.2791000000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.96349, 0.36878000000000005], "xyz": [8.475436133999999, 3.2440101480000005, 2.2791000000000006], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.46349, 0.13122], "xyz": [4.077136134, 1.154289852, 4.5582], "label": "Ni"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [0.0, 0.0, 2.2791], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [1.0, 0.5, 0.5], "xyz": [4.3983, 4.3983, 4.5582], "label": "Pd"}, {"species": [{"element": "Rh", "occu": 1.0}], "abc": [1.0, 0.39864, 0.39864], "xyz": [3.506676624, 3.506676624, 4.5582], "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1.0}], "abc": [0.49999999999999994, 0.89864, 0.10136000000000002], "xyz": [7.904976624, 0.8916233760000002, 2.2791], "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1.0}], "abc": [0.49999999999999994, 0.10136000000000002, 0.89864], "xyz": [0.8916233759999997, 7.904976624, 2.2791], "label": "Rh"}, {"species": [{"element": "Rh", "occu": 1.0}], "abc": [1.0, 0.60136, 0.60136], "xyz": [5.289923376, 5.289923376, 4.5582], "label": "Rh"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. L. Yakel\",\n    title = \"  Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at 1063, 1013 and 923 K\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"39\",\n    year = \"1983\",\n    page_first = \"20\",\n    page_last = \"28\",\n    pages = \"20--28\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.085941"}}}, "tags": {"pearson": "tP30", "aflow": "sigma_tP30_136_bf2ij", "strukturbericht": "D8_b", "mineral": "sigma phase CrFe, different elements used to distinguish Wyckoff positions"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 2.48692], [-2.16592, 2.16592, 1.24346], [-2.1659199999999994, -2.16592, 1.2434599999999998]], "a": 2.48692, "b": 3.305845075680347, "c": 3.3058450756803466, "alpha": 81.86643572494737, "beta": 67.90522126958297, "gamma": 67.90522126958297, "volume": 23.33332519288217}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.17915999999999999, 1.0, 0.64168], "xyz": [-3.5557475455999996, 0.7760924543999999, 2.48692], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.17915999999999999, 0.64168, 1.0], "xyz": [-3.555747545599999, -0.7760924543999999, 2.4869199999999996], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.82084, 0.35831999999999997, 2.646978675778713e-17], "xyz": [-0.7760924544, 0.7760924543999997, 2.48692], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.82084, 4.588446755547814e-17, 0.35831999999999997], "xyz": [-0.7760924543999999, -0.7760924543999997, 2.48692], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter A. Schultz and Kevin Leung and E. B. Stechel\",\n    title = \"  Small rings and amorphous tetrahedral carbon\",\n    journal = \" Physical Review B\",\n    volume = \"59\",\n    year = \"1999\",\n    page_first = \"733\",\n    page_last = \"741\",\n    pages = \"733--741\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.099110"}}}, "tags": {"pearson": "tI8", "aflow": "A_tI8_139_h", "strukturbericht": "None", "mineral": "Theoretical Carbon Structure"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.093000000000001, -3.6251823402416608, -5.12637150123082e-16], [-2.092999999999999, 3.6251823402416608, 2.56318575061541e-16], [0.0, 0.0, -5.129]], "a": 4.186000000000001, "b": 4.186, "c": 5.129, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 77.8326430938944}, "sites": [{"species": [{"element": "In", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-2.0930209300000002, -1.2083820294727528, -3.84675], "label": "In"}, {"species": [{"element": "In", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.25], "xyz": [-2.093020929999999, 1.208382029472753, -1.28225], "label": "In"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -2.5645], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.25], "xyz": [-2.0930209300000002, -1.2083820294727528, -1.2822500000000001], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.75], "xyz": [-2.093020929999999, 1.208382029472753, -3.8467499999999997], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Ellner\",\n    title = {  \"{U}ber die kristallchemischen parameter der Ni-, Co- und Fe-haltigen phasen vom NiAs-Typ},\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"48\",\n    year = \"1976\",\n    page_first = \"21\",\n    page_last = \"52\",\n    pages = \"21--52\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.116167"}}}, "tags": {"pearson": "hP6", "aflow": "AB2_hP6_194_c_ad", "strukturbericht": "B8_2", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.6617698179467726e-16, 4.347, 2.6617698179467726e-16], [-0.0, -0.0, 4.531], [5.162, -0.0, 3.1608133885993187e-16]], "a": 4.347, "b": 4.531, "c": 5.162, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 101.67207863399999}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.25, 0.67125, 0.25], "xyz": [1.2905, 1.08675, 3.04143375], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.75, 0.32875, 0.75], "xyz": [3.8714999999999997, 3.26025, 1.4895662500000002], "label": "Ti"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.329, 0.24999999999999997], "xyz": [1.2904999999999995, 3.26025, 1.4906990000000002], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.671, 0.75], "xyz": [3.8714999999999997, 1.08675, 3.0403010000000004], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.174, 0.505], "xyz": [2.60681, 1.08675, 0.788394], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.8260000000000001, 0.004999999999999893], "xyz": [0.02580999999999925, 3.26025, 3.7426060000000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.8260000000000001, 0.49500000000000005], "xyz": [2.55519, 3.26025, 3.7426060000000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.174, 0.995], "xyz": [5.13619, 1.08675, 0.7883940000000003], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"N. Karlsson\",\n    title = \"  ~\",\n    journal = \" Journal of the Institute of Metals\",\n    volume = \"79\",\n    year = \"1951\",\n    page_first = \"391\",\n    page_last = \"391\",\n    pages = \"391--391\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.125552"}}}, "tags": {"pearson": "oP8", "aflow": "A3B_oP8_59_bf_a", "strukturbericht": "D0_a", "mineral": "beta Cu3Ti"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.707739968240845, 2.145, -0.12947713276627842], [3.7077399682408454, -2.145, -0.12947713276627867], [-0.0, -0.0, -14.1]], "a": 4.2854550516835435, "b": 4.2854550516835435, "c": 14.1, "alpha": 88.26865005730602, "beta": 88.26865005730602, "gamma": 60.070177972698545, "volume": 224.27748293892049}, "sites": [{"species": [{"element": "Po", "occu": 1.0}], "abc": [0.32, 0.78, 0.755], "xyz": [4.07851396506493, -0.9867, -10.787924846042905], "label": "Po"}, {"species": [{"element": "Po", "occu": 1.0}], "abc": [0.22000000000000003, 0.68, 0.245], "xyz": [3.336965971416761, -0.9867, -3.571029419489651], "label": "Po"}, {"species": [{"element": "Po", "occu": 1.0}], "abc": [0.9299999999999998, 0.32999999999999996, 0.6], "xyz": [4.671752359983464, 1.2869999999999997, -8.62314118728551], "label": "Po"}, {"species": [{"element": "Po", "occu": 1.0}], "abc": [0.6699999999999999, 0.07000000000000008, 0.4], "xyz": [2.743727576498225, 1.2869999999999997, -5.7358130782470464], "label": "Po"}, {"species": [{"element": "Po", "occu": 1.0}], "abc": [0.6749999999999999, 0.8150000000000001, 0.9299999999999999], "xyz": [5.52453255267886, -0.30030000000000034, -13.305920927821754], "label": "Po"}, {"species": [{"element": "Po", "occu": 1.0}], "abc": [0.18500000000000008, 0.32499999999999996, 0.06999999999999995], "xyz": [1.8909473838028312, -0.30029999999999973, -1.0530333377108014], "label": "Po"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. A. Rollier and S. B. Hendricks and Louis R. Maxwell\",\n    title = \"  The Crystal Structure of Polonium by Electron Diffraction\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"4\",\n    year = \"1936\",\n    page_first = \"648\",\n    page_last = \"652\",\n    pages = \"648--652\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.136788"}}}, "tags": {"pearson": "mC12", "aflow": "A_mC12_5_3c", "strukturbericht": "A19", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.361524504784888, -0.0, -1.3306780204696143], [0.6861570807606341, -6.9230597200512785, -1.2016790641121902], [-0.0, -0.0, -7.4]], "a": 4.56, "b": 7.059999999999999, "c": 7.4, "alpha": 80.2, "beta": 73.03333, "gamma": 81.8, "volume": 223.44370016648713}, "sites": [{"species": [{"element": "P", "occu": 1.0}], "abc": [0.397, 0.361, 0.5370000000000001], "xyz": [1.9792279345541894, -2.4992245589385114, -4.935885316270939], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.603, 0.639, 0.4630000000000001], "xyz": [3.0684536509913323, -4.423835161112767, -4.996471768310868], "label": "P"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.557, 0.27, 0.835], "xyz": [2.614631560970554, -1.8692261244138453, -7.244641004711866], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.44299999999999995, 0.73, 0.16500000000000004], "xyz": [2.433050024574968, -5.053833595637433, -2.687716079869938], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.82, 0.19699999999999995, 0.30500000000000016], "xyz": [3.711623038833453, -1.3638427648501015, -3.584886752415186], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.18000000000000005, 0.803, 0.6950000000000001], "xyz": [1.3360585467120694, -5.559216955201177, -6.34747033216662], "label": "I"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {Yuen Chu Leung and J\\\"{u}rg Waser},\n    title = \"  The Crystal Structure of Phosphorus Diiodide, P$_2$I$_4$\",\n    journal = \" Journal of Physical Chemistry\",\n    volume = \"60\",\n    year = \"1956\",\n    page_first = \"539\",\n    page_last = \"543\",\n    pages = \"539--543\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.144126"}}}, "tags": {"pearson": "aP6", "aflow": "A2B_aP6_2_2i_i", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.519999999999999, -3.52, 3.5199999999999996], [-3.52, 3.52, -3.52], [3.52, -3.52, -3.52]], "a": 6.096818842642447, "b": 6.096818842642448, "c": 6.096818842642448, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 174.45683199999996}, "sites": [{"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.23750000000000004, 0.23750000000000004, 0.475], "xyz": [-2.2248869413488137e-16, -1.672, -1.672], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7625, 0.7625000000000001, 0.5249999999999999], "xyz": [-3.5199999999999996, -1.8479999999999992, -1.8480000000000003], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.23750000000000004, 0.7625, 1.0], "xyz": [0.0, -1.6720000000000004, -5.368], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7625, 0.23750000000000002, 1.0], "xyz": [8.881784197001252e-16, -5.367999999999999, -1.6720000000000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4750000000000001, 0.2375000000000001, 0.2375000000000001], "xyz": [-1.6720000000000002, -1.6720000000000004, -6.126210649881614e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.23749999999999993, 0.7624999999999998], "xyz": [1.8479999999999996, -1.8479999999999996, -3.519999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.0, 0.7624999999999998, 0.23750000000000004], "xyz": [-1.8479999999999992, 1.8479999999999992, -3.5199999999999996], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5249999999999998, 0.7625, 0.7625], "xyz": [-1.8479999999999983, -1.8479999999999992, -3.520000000000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.23750000000000004, 0.4750000000000001, 0.23750000000000016], "xyz": [-1.672, -3.639311074721263e-16, -1.6720000000000008], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.23749999999999993, 8.765715426244986e-17, 0.7625], "xyz": [1.848, -3.519999999999999, -1.8480000000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7625, 0.5249999999999999, 0.7625], "xyz": [-1.8479999999999992, -3.52, -1.8479999999999999], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.7625, 6.525083503819672e-17, 0.23750000000000013], "xyz": [-1.8479999999999992, -3.5199999999999996, 1.8479999999999988], "label": "Fe"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.5, 1.0], "xyz": [4.440892098500626e-16, -3.52, -3.5200000000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -3.52], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 5.551115123125783e-17, 0.5], "xyz": [2.220446049250313e-16, -3.5199999999999996, -4.440892098500626e-16], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cI32 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.179216"}}}, "tags": {"pearson": "cI32", "aflow": "AB12C3_cI32_229_a_h_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.881, 0.0, 3.6010739128927923e-16], [-3.6010739128927923e-16, 5.881, 3.6010739128927923e-16], [0.0, 0.0, 5.881]], "a": 5.881, "b": 5.881, "c": 5.881, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 203.40121284100005}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.976, 0.976, 0.976], "xyz": [5.7398560000000005, 5.7398560000000005, 5.7398560000000005], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.476, 0.524, 0.024], "xyz": [2.799356, 3.0816440000000003, 0.14114400000000038], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.024, 0.476, 0.524], "xyz": [0.14114399999999985, 2.799356, 3.0816440000000003], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.524, 0.024, 0.476], "xyz": [3.0816440000000003, 0.14114400000000002, 2.7993560000000004], "label": "Ni"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.875, 0.875, 0.875], "xyz": [5.145875, 5.145875, 5.145875000000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.375, 0.625, 0.125], "xyz": [2.2053749999999996, 3.675625, 0.7351250000000004], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.125, 0.375, 0.625], "xyz": [0.7351249999999999, 2.205375, 3.675625], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.625, 0.125, 0.375], "xyz": [3.675625, 0.735125, 2.2053750000000005], "label": "Sb"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.39, 0.39, 0.39], "xyz": [2.29359, 2.29359, 2.2935900000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.89, 0.10999999999999999, 0.61], "xyz": [5.23409, 0.64691, 3.58741], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.61, 0.89, 0.10999999999999999], "xyz": [3.5874099999999998, 5.23409, 0.6469100000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.10999999999999999, 0.61, 0.89], "xyz": [0.6469099999999998, 3.58741, 5.23409], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Yoshio Tak\\'{e}uchi\",\n    title = \"  The Absolute Structure of Ullmanite, NiSbS\",\n    journal = \" Mineralogical Journal\",\n    volume = \"2\",\n    year = \"1957\",\n    page_first = \"90\",\n    page_last = \"102\",\n    pages = \"90--102\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.190549"}}}, "tags": {"pearson": "cP12", "aflow": "ABC_cP12_198_a_a_a", "strukturbericht": "F0_1", "mineral": "Ullmanite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[10.355, 0.0, 6.340608802585422e-16], [-6.340608802585422e-16, 10.355, 6.340608802585422e-16], [0.0, 0.0, 10.355]], "a": 10.355, "b": 10.355, "c": 10.355, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 1110.325488875}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.25, 0.5, 0.0], "xyz": [2.5887499999999997, 5.1775, 4.755456601939066e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.75, 0.5, 0.0], "xyz": [7.76625, 5.1775, 7.925761003231777e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.0, 0.25], "xyz": [5.1775, 0.0, 2.5887500000000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.0, 0.75], "xyz": [5.1775, 0.0, 7.76625], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.25, 0.5], "xyz": [-1.5851522006463555e-16, 2.58875, 5.1775], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.75, 0.5], "xyz": [-4.755456601939066e-16, 7.76625, 5.177500000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1837, 0.1837, 0.1837], "xyz": [1.9022134999999998, 1.9022135, 1.9022135000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1837, 0.8163, 0.8163], "xyz": [1.9022134999999996, 8.4527865, 8.452786500000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8163, 0.1837, 0.8163], "xyz": [8.4527865, 1.9022135, 8.452786500000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8163, 0.8163, 0.1837], "xyz": [8.4527865, 8.4527865, 1.9022135000000011], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3163, 0.3163, 0.3163], "xyz": [3.2752865000000004, 3.2752865000000004, 3.275286500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3163, 0.6837, 0.6837], "xyz": [3.2752865, 7.0797135, 7.0797135], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6837, 0.3163, 0.6837], "xyz": [7.0797135, 3.2752865000000004, 7.0797135], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6837, 0.6837, 0.3163], "xyz": [7.0797135, 7.0797135, 3.2752865000000013], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8163, 0.8163, 0.8163], "xyz": [8.4527865, 8.4527865, 8.452786500000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8163, 0.1837, 0.1837], "xyz": [8.4527865, 1.9022135, 1.9022135000000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1837, 0.8163, 0.1837], "xyz": [1.9022134999999996, 8.4527865, 1.9022135000000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1837, 0.1837, 0.8163], "xyz": [1.9022134999999998, 1.9022135, 8.4527865], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6837, 0.6837, 0.6837], "xyz": [7.0797135, 7.0797135, 7.079713500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6837, 0.3163, 0.3163], "xyz": [7.0797135, 3.2752865000000004, 3.275286500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3163, 0.6837, 0.3163], "xyz": [3.2752865, 7.0797135, 3.275286500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3163, 0.3163, 0.6837], "xyz": [3.2752865000000004, 3.2752865000000004, 7.0797135], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.1172, 0.3077], "xyz": [-7.431193516630114e-17, 1.213606, 3.1862334999999997], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.8828, 0.6923], "xyz": [-5.597489450922411e-16, 9.141394, 7.168766500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.1172, 0.6923], "xyz": [-7.431193516630114e-17, 1.213606, 7.1687665], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.8828, 0.3077], "xyz": [-5.597489450922411e-16, 9.141394, 3.1862335000000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1172, 0.3077, 0.0], "xyz": [1.2136059999999997, 3.1862334999999997, 2.6941246802185454e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.1172, 0.6923, 0.0], "xyz": [1.2136059999999995, 7.1687665, 5.132722825692899e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8828, 0.3077, 0.0], "xyz": [9.141394, 3.1862334999999997, 7.548494779477945e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8828, 0.6923, 0.0], "xyz": [9.141394, 7.1687665, 9.987092924952299e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3077, 0.0, 0.1172], "xyz": [3.1862334999999997, 0.0, 1.2136060000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3077, 0.0, 0.8828], "xyz": [3.1862334999999997, 0.0, 9.141394], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6923, 0.0, 0.8828], "xyz": [7.1687665, 0.0, 9.141394000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6923, 0.0, 0.1172], "xyz": [7.1687665, 0.0, 1.2136060000000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.38280000000000003, 0.5, 0.19230000000000003], "xyz": [3.963894, 5.1775, 1.991266500000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.38280000000000003, 0.5, 0.8077], "xyz": [3.963894, 5.1775, 8.3637335], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6172, 0.5, 0.8077], "xyz": [6.391106, 5.1775, 8.3637335], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6172, 0.5, 0.19230000000000003], "xyz": [6.391106, 5.1775, 1.9912665000000012], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.19230000000000003, 0.38280000000000003], "xyz": [5.1775, 1.9912665000000003, 3.9638940000000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.8077, 0.6172], "xyz": [5.177499999999999, 8.3637335, 6.391106000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.19230000000000003, 0.6172], "xyz": [5.1775, 1.9912665000000003, 6.391106000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.8077, 0.38280000000000003], "xyz": [5.177499999999999, 8.3637335, 3.963894000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.19230000000000003, 0.38280000000000003, 0.5], "xyz": [1.9912665, 3.9638940000000003, 5.1775], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.19230000000000003, 0.6172, 0.5], "xyz": [1.9912664999999998, 6.391106, 5.177500000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8077, 0.38280000000000003, 0.5], "xyz": [8.3637335, 3.9638940000000003, 5.177500000000001], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8077, 0.6172, 0.5], "xyz": [8.3637335, 6.391106, 5.177500000000001], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Gary B. Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n    title = \"  Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"8048\",\n    page_last = \"8053\",\n    pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.231088"}}}, "tags": {"pearson": "cP46", "aflow": "A_cP46_223_dik", "strukturbericht": "None", "mineral": "Clathrate"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.063576432747019e-16, -5.0032, -3.063576432747019e-16], [8.911182218049547, -2.5016, -2.524970391255623], [8.911182218049547, -2.5016, 21.285029608744377]], "a": 5.0032, "b": 9.593885894672711, "c": 23.21033512313873, "alpha": 81.75765652406797, "beta": 83.81266657925522, "gamma": 74.88546641653413, "volume": 1061.555203854356}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.07409999999999983, 0.3315999999999999, 0.8182000000000001], "xyz": [10.24607731431337, -3.247076799999999, 16.578131044134288], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7761, 0.8315999999999999, 0.31820000000000015], "xyz": [10.24607731431337, -6.759323199999999, 4.673131044134288], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5892999999999999, 0.29379999999999995, 0.8476], "xyz": [10.171223383681752, -5.803711999999999, 17.299354795420832], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2693000000000001, 0.7938000000000001, 0.3476], "xyz": [10.171223383681754, -4.202688, 5.394354795420832], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.13049999999999984, 0.9779000000000001, 0.4851], "xyz": [13.037059585006489, -4.312758399999999, 7.856199317593022], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.40649999999999964, 0.4779000000000002, 0.9850999999999999], "xyz": [13.037059585006487, -5.693641599999998, 19.76119931759302], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6051, 0.9866, 0.5152000000000001], "xyz": [13.382813455066811, -6.784339199999999, 8.474911466412307], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8931, 0.4865999999999999, 0.015200000000000213], "xyz": [4.471631237017264, -5.7236608, -0.9051181423320673], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2324999999999997, 0.15690000000000015, 0.6741000000000001], "xyz": [7.405192423199176, -3.242073599999999, 13.95207060486658], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9364999999999999, 0.6568999999999999, 0.17410000000000025], "xyz": [7.405192423199175, -6.7643264, 2.0470706048665823], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7353000000000001, 0.18199999999999994, 0.6434], "xyz": [7.3552898027780955, -5.7436736, 13.235243439057609], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4393, 0.6819999999999997, 0.14340000000000008], "xyz": [7.355289802778094, -4.262726399999999, 1.330243439057611], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9586999999999999, 0.8332999999999999, 0.9213], "xyz": [15.635560319789734, -9.185875199999998, 17.505839951502885], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2867000000000002, 0.3332999999999998, 0.4213000000000001], "xyz": [6.724378101740188, -3.3221248000000005, 8.125810342758509], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4159999999999999, 0.8958999999999997, 0.9361], "xyz": [16.325285823466768, -6.664262399999998, 17.6627952432197], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7520000000000002, 0.3958999999999998, 0.43609999999999993], "xyz": [7.41410360541722, -5.8437376, 8.28276563447532], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.08089999999999975, 0.7944, 0.7538], "xyz": [13.796292309984308, -4.277735999999998, 14.038818840258045], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.37090000000000023, 0.2943999999999999, 0.25380000000000014], "xyz": [4.885110091934761, -3.2270640000000013, 4.658789231513671], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6234, 0.7270000000000002, 0.7401999999999999], "xyz": [13.074486550322296, -6.789342399999999, 13.919525441949746], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9093999999999998, 0.2270000000000002, 0.24020000000000008], "xyz": [4.163304332272751, -5.718657599999999, 4.539495833205374], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.03949999999999987, 0.6542999999999999, 0.5847], "xyz": [11.040954768163386, -3.297108799999999, 10.793268685234283], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7214999999999998, 0.15429999999999977, 0.08470000000000011], "xyz": [2.1297725501138407, -4.207691199999998, 1.4132390764899088], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5759000000000001, 0.5960999999999999, 0.5661], "xyz": [10.356575973817183, -5.788702399999999, 10.544320411282715], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2618999999999998, 0.09609999999999974, 0.06610000000000005], "xyz": [1.4453937557676346, -1.7160975999999983, 1.1642908025383396], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9924, 0.387, 0.6062], "xyz": [8.85058617896681, -7.4497648, 11.925821407404914], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.014399999999999746, 0.8870000000000002, 0.10619999999999996], "xyz": [8.850586178966811, -2.5566351999999988, 0.020821407404913696], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.15769999999999973, 0.1401, 0.5665], "xyz": [6.29664135527381, -2.5566351999999988, 11.704220921538777], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.13569999999999993, 0.6400999999999999, 0.06650000000000011], "xyz": [6.29664135527381, -2.4465647999999995, -0.20077907846122053], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.34519999999999973, 0.6284999999999998, 0.6711], "xyz": [11.58097241057719, -4.978183999999998, 12.697439479524194], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.35519999999999996, 0.12849999999999995, 0.17110000000000014], "xyz": [2.669790192527645, -2.5266159999999998, 3.3174098707798185], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3515999999999999, 0.5243, 0.7805], "xyz": [11.627310558111049, -5.023212799999999, 15.289123633489663], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3435999999999999, 0.02429999999999999, 0.28049999999999997], "xyz": [2.7161283400615015, -2.4815871999999994, 5.9090940247452854], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6373999999999999, 0.9944, 0.7328000000000001], "xyz": [15.391393927015178, -7.509803199999999, 13.08683914022329], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6353999999999997, 0.49439999999999984, 0.23280000000000023], "xyz": [6.480211708965632, -4.998196799999999, 3.7068095314789162], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6609, 0.8389000000000002, 0.8332999999999999], "xyz": [14.901278905022453, -7.4897904, 15.618617511742345], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6669, 0.3389, 0.33330000000000004], "xyz": [5.9900966869729055, -5.0182096000000005, 6.238587902997971], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5018, 0.27059999999999984, 0.7398], "xyz": [9.00385851311726, -5.038222399999999, 15.063407916675319], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4878, 0.7705999999999998, 0.23980000000000012], "xyz": [9.003858513117262, -4.9681776, 3.1584079166753214], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8521, 0.3470000000000001, 0.9268], "xyz": [11.351063909351513, -7.4497648, 18.850800715618586], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8741, 0.847, 0.42680000000000007], "xyz": [11.351063909351513, -7.559835199999999, 6.945800715618589], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.01529999999999987, 0.09860000000000013, 0.8867999999999999], "xyz": [8.781078957666024, -2.5416255999999993, 18.626602176456707], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9992999999999996, 0.5986, 0.38680000000000014], "xyz": [8.781078957666026, -7.464774399999997, 6.721602176456712], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.03200000000000003, 0.5, 0.5], "xyz": [8.911182218049547, -2.6617024000000002, 9.380029608744376], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9679999999999999, 1.296415712294576e-32, 1.0], "xyz": [8.911182218049547, -7.344697599999999, 21.285029608744377], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.28379999999999983, 0.8606, 0.5898000000000001], "xyz": [12.924778689059064, -5.0482287999999995, 10.380920944522847], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.26580000000000004, 0.36060000000000025, 0.08979999999999999], "xyz": [4.013596471009518, -2.4565712000000004, 1.0008913357784666], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7046, 0.6333, 0.9155], "xyz": [13.801639019315138, -7.3997328, 17.887380858023292], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7465999999999999, 0.13329999999999986, 0.4155000000000001], "xyz": [4.890456801265591, -5.108267199999999, 8.507351249278916], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9083000000000001, 0.5371999999999998, 0.5642], "xyz": [9.81477609495977, -7.2996688, 10.652599611071057], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9902999999999997, 0.03720000000000001, 0.06420000000000003], "xyz": [0.9035938769102247, -5.208331199999998, 1.2725700023266802], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.34939999999999993, 0.6725, 0.7347000000000001], "xyz": [12.539815617239324, -5.2683696, 13.94006866542509], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.24340000000000028, 0.17249999999999976, 0.23470000000000024], "xyz": [3.6286333991897757, -2.2364304000000015, 4.560039056680716], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.031199999999999672, 0.21709999999999996, 0.6225], "xyz": [7.481828590274399, -2.2564431999999983, 12.70175985950178], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.12919999999999998, 0.7171000000000001, 0.12250000000000005], "xyz": [7.4818285902744, -2.7467568, 0.7967598595017797], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.3818999999999999, 0.3546999999999999, 0.7955], "xyz": [10.249641787200588, -4.788062399999999, 16.036634055977782], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.4679, 0.8546999999999998, 0.2955000000000001], "xyz": [10.249641787200588, -5.2183376, 4.131634055977785], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5272999999999997, 0.1523000000000002, 0.6971], "xyz": [7.569158176011287, -4.763046399999999, 14.453241149667475], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6232999999999997, 0.6523000000000001, 0.19710000000000016], "xyz": [7.569158176011287, -5.243353599999999, 2.5482411496674766], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.29170000000000007, 0.99, 0.5386], "xyz": [13.621633138510537, -5.2833792, 8.964396259926653], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.17969999999999997, 0.4899999999999999, 0.03860000000000008], "xyz": [4.710450920460991, -2.2214207999999998, -0.4156333488177204], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7486999999999998, 0.8385, 0.7661], "xyz": [14.298882987082303, -7.759963199999999, 14.189273510191226], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6466999999999998, 0.33850000000000013, 0.2661000000000001], "xyz": [5.387700769032758, -4.7480367999999995, 4.809243901446852], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.31369999999999987, 0.6879, 0.6027], "xyz": [11.500771770614746, -4.798068799999999, 11.091560213045494], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.39570000000000016, 0.18790000000000007, 0.10270000000000012], "xyz": [2.5895895525652, -2.706731200000001, 1.7115306043011183], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6838999999999998, 0.8046000000000001, 0.9016], "xyz": [15.204259100436136, -7.689918399999999, 17.158991518439656], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6099000000000001, 0.30459999999999987, 0.40160000000000007], "xyz": [6.29307688238659, -4.8180816, 7.778961909695281], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0847, 0.9628000000000001, 0.9358], "xyz": [16.918770559188868, -5.1733088, 17.487489215162075], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.016699999999999715, 0.4627999999999999, 0.43579999999999997], "xyz": [8.007588341139321, -2.331491199999998, 8.107459606417697], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7166000000000001, 0.48829999999999985, 0.9605], "xyz": [12.910520797510182, -7.209611199999999, 19.211327897148855], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8346000000000001, 0.9882999999999998, 0.4604999999999999], "xyz": [12.910520797510182, -7.7999887999999995, 7.306327897148852], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8812999999999999, 0.2692, 0.8702000000000001], "xyz": [10.153401019245655, -7.259643199999999, 17.842510736203344], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9793, 0.7691999999999999, 0.3702000000000002], "xyz": [10.153401019245655, -7.7499568, 5.937510736203348], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Wayne A. Dollase and Werner H. Baur\",\n    title = \"  The superstructure of meteoritic low tridymite solved by computer simulation\",\n    journal = \" American Mineralogist\",\n    volume = \"61\",\n    year = \"1976\",\n    page_first = \"971\",\n    page_last = \"978\",\n    pages = \"971--978\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.293785"}}}, "tags": {"pearson": "mC144", "aflow": "A2B_mC144_9_24a_12a", "strukturbericht": "None", "mineral": "Low Tridymite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.184570000000001, -3.783786232690743, -0.0], [2.184569999999999, -3.7837862326907428, -0.0], [-8.881784197001252e-16, -2.522524155127162, 10.140976666666667]], "a": 4.369140000000001, "b": 4.36914, "c": 10.450001716127982, "alpha": 77.93333039201265, "beta": 77.93333039201265, "gamma": 59.999999999999986, "volume": 167.64952880392124}, "sites": [{"species": [{"element": "Bi", "occu": 1.0}], "abc": [0.601, 0.6010000000000002, 0.19699999999999995], "xyz": [-6.779352013097652e-16, -5.045048310254325, 1.9977724033333328], "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1.0}], "abc": [0.399, 0.39900000000000024, 0.8029999999999999], "xyz": [-9.05433790165944e-16, -5.045048310254325, 8.143204263333333], "label": "Bi"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.7920000000000001, 0.792, 0.6239999999999998], "xyz": [-2.26685164861351e-15, -7.5675724653814855, 6.327969439999998], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.20800000000000018, 0.20800000000000007, 0.3759999999999999], "xyz": [-9.32303736433937e-16, -2.522524155127163, 3.8130072266666657], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Paul W. Lange\",\n    title = \"  Ein Vergleich zwischen Bi$_2$Te$_3$ und Bi$_2$Te$_2$S\",\n    journal = \" Naturwissenschaften\",\n    volume = \"27\",\n    year = \"1939\",\n    page_first = \"133\",\n    page_last = \"134\",\n    pages = \"133--134\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.314630"}}}, "tags": {"pearson": "hR5", "aflow": "A2B3_hR5_166_c_ac", "strukturbericht": "C33", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 3.897], [-4.156, 4.156, 1.9485], [-4.155999999999999, -4.156, 1.9484999999999995]], "a": 3.897, "b": 6.192037164778648, "c": 6.192037164778647, "alpha": 84.31711782714294, "beta": 71.65860319710653, "gamma": 71.65860319710653, "volume": 134.62058678399995}, "sites": [{"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.3330000000000002, 3.0076334535924994e-17, 0.334], "xyz": [-1.3881039999999998, -1.3881039999999998, 1.9485000000000006], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.3330000000000001, 0.3340000000000001, 1.0], "xyz": [-5.544103999999999, -2.7678959999999995, 3.897], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.6670000000000003, 0.6659999999999999, 1.0], "xyz": [-6.923895999999998, -1.3881040000000002, 5.8455], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.6670000000000003, 1.0, 0.666], "xyz": [-6.923895999999999, 1.3881039999999998, 5.8455], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.32699999999999996, 0.6729999999999999, 0.6730000000000002], "xyz": [-5.593976, -1.0693561591779142e-15, 3.897], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.673, 0.327, 0.327], "xyz": [-2.7180239999999993, -6.684608422347082e-17, 3.897], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.0, 0.673, 0.327], "xyz": [-4.156, 1.437976, 1.9485], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.32699999999999985, 0.673], "xyz": [-4.155999999999999, -1.4379760000000008, 1.9485], "label": "Pt"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Pietrokowsky\",\n    title = \"  Novel Ordered Phase, Pt$_8$Ti\",\n    journal = \" Nature\",\n    volume = \"206\",\n    year = \"1965\",\n    page_first = \"291\",\n    page_last = \"291\",\n    pages = \"291--291\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.334515"}}}, "tags": {"pearson": "tI18", "aflow": "A8B_tI18_139_hi_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.9073, 0.0, 3.0048546187279036e-16], [-3.0048546187279036e-16, 4.9073, 3.0048546187279036e-16], [0.0, 0.0, 6.1096]], "a": 4.9073, "b": 4.9073, "c": 6.1096, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 147.128902364584}, "sites": [{"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.5024273093639518e-16, 2.45365, 1.5024273093639518e-16], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.45365, 0.0, 3.0548], "label": "Pt"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.25], "xyz": [0.0, 0.0, 1.5274], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.75], "xyz": [0.0, 0.0, 4.5822], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Fredrik Gronvold and Haakon Haraldsen and Arne Kjekshus\",\n    title = \"  On the Sulfides, Selenides and Tellurides of Platinum\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"14\",\n    year = \"1960\",\n    page_first = \"1879\",\n    page_last = \"1893\",\n    pages = \"1879--1893\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.345226"}}}, "tags": {"pearson": "tP4", "aflow": "AB_tP4_131_c_e", "strukturbericht": "B17", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.9473108753242064e-16, -3.1802, -1.9473108753242064e-16], [-5.2416, 0.0, -3.2095543312053833e-16], [0.0, 0.0, -5.9032]], "a": 3.1802, "b": 5.2416, "c": 5.9032, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 98.402426164224}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.75, 0.9944, 0.8048], "xyz": [-5.212247039999999, -2.3851500000000003, -4.75089536], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.75, 0.49439999999999995, 0.6952], "xyz": [-2.59144704, -2.3851500000000003, -4.1039046400000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2499999999999999, 0.00560000000000016, 0.19520000000000004], "xyz": [-0.029352960000000792, -0.7950499999999997, -1.1523046400000003], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.2499999999999999, 0.5055999999999999, 0.30479999999999996], "xyz": [-2.65015296, -0.7950499999999997, -1.79929536], "label": "Mn"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.75, 0.8121, 0.4304], "xyz": [-4.25670336, -2.3851500000000003, -2.5407372800000005], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.75, 0.31210000000000016, 0.0696], "xyz": [-1.6359033600000006, -2.3851500000000003, -0.41086272000000024], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.2499999999999999, 0.18789999999999996, 0.5696], "xyz": [-0.9848966399999998, -0.7950499999999997, -3.36246272], "label": "P"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.2499999999999999, 0.6879, 0.9304000000000001], "xyz": [-3.6056966399999997, -0.7950499999999997, -5.492337280000001], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Helmer Fjellv{\\aa}g and Arne Kjekshus\",\n    title = \"  Magnetic and Structural Properties of Transition Metal Substituted MnP. I. Mn$_{1-t}$Co$_t$P ($0.00<=t<=0.30$).\",\n    journal = \" Acta Chemica Scandinvaca A\",\n    volume = \"38\",\n    year = \"1984\",\n    page_first = \"563\",\n    page_last = \"573\",\n    pages = \"563--573\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.354222"}}}, "tags": {"pearson": "oP8", "aflow": "AB_oP8_62_c_c", "strukturbericht": "B31", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.3404, 0.0, 0.0], [-2.6577284835095856e-16, 4.3404, 2.6577284835095856e-16], [2.1702, -2.1702, -3.3251]], "a": 4.3404, "b": 4.3404, "c": 4.5250222198349475, "alpha": 118.6592711693462, "beta": 118.6592711693462, "gamma": 90.0, "volume": 62.64179883921599}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.7500000000000001, 0.25, 0.5], "xyz": [-2.1702000000000004, 0.0, -1.66255], "label": "B"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.37180000000000013, 0.8843999999999997, 0.2555999999999998], "xyz": [-1.0590576000000012, 3.283946639999999, -0.8498955599999992], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8837999999999999, 0.3712, 0.2555999999999998], "xyz": [-3.2813423999999998, 1.0564533600000001, -0.8498955599999993], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.11560000000000004, 0.11619999999999986, 0.7443999999999997], "xyz": [1.1137466399999991, -1.1111423999999999, -2.475204439999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6288, 0.6282000000000001, 0.7444000000000002], "xyz": [-1.1137466399999996, 1.1111423999999999, -2.47520444], "label": "O"}, {"species": [{"element": "P", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "P"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Schmidt and B. Ewald and Yu. Prots and R. Cardoso-Gil and M. Armbrster and I. Loa and L. Zhang and Ya-Xi Huang and U. Schwarz and R. Kniep\",\n    title = \"  Growth and Characterization of BPO$_4$ Single Crystals\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"630\",\n    year = \"2004\",\n    page_first = \"655\",\n    page_last = \"662\",\n    pages = \"655--662\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.365083"}}}, "tags": {"pearson": "tI12", "aflow": "AB4C_tI12_82_c_g_a", "strukturbericht": "H0_7", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.8288000000000009, -3.1675745168819636, -4.479268132561359e-16], [-1.828799999999999, 3.1675745168819636, 2.2396340662806797e-16], [0.0, 0.0, -3.8735]], "a": 3.6576000000000013, "b": 3.6576000000000004, "c": 3.8735, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 44.87728856184202}, "sites": [{"species": [{"element": "Li", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -1.93675], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 1.0], "xyz": [-1.8288182880000003, -1.055847613712265, -3.8735000000000004], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 1.770160992374615e-33], "xyz": [-1.828818288, 1.0558476137122654, -2.239634066251495e-21], "label": "Li"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Duncan H. Gregory and Paul M. O'Meara and Alexandra G. Gordon and Jason P. Hodges and Simine Short and James D. Jorgensen\",\n    title = \"  Structure of Lithium Nitride and Transition-Metal-Doped Derivatives, Li$_{3-x-y}$M$_x$N (M = Ni, Cu): A Powder Neutron Diffraction Study\",\n    journal = \" Chemistry of Materials\",\n    volume = \"14\",\n    year = \"2002\",\n    page_first = \"2063\",\n    page_last = \"2070\",\n    pages = \"2063--2070\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.376629"}}}, "tags": {"pearson": "hP4", "aflow": "A3B_hP4_191_bc_a", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.809500000000001, -3.134145936295884, -4.4319967661142717e-16], [-1.8094999999999992, 3.134145936295884, 2.2159983830571358e-16], [0.0, 0.0, -5.044]], "a": 3.619000000000001, "b": 3.6189999999999998, "c": 5.044, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 57.21143957958603}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -2.522], "label": "Ni"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-1.8095180950000005, -1.044704864945507, -3.783], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.33333999999999997, 0.66667, 0.25], "xyz": [-1.8095180949999998, 1.044704864945507, -1.261], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Brand and J. Briest\",\n    title = {  Das quasi-bin\\\"{a}re System NiAs--Ni$_{1.5}$Sn},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"337\",\n    year = \"1965\",\n    page_first = \"209\",\n    page_last = \"213\",\n    pages = \"209--213\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.386049"}}}, "tags": {"pearson": "hP4", "aflow": "AB_hP4_194_c_a", "strukturbericht": "B8_1", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.417, 0.0, 3.316955855490606e-16], [-3.316955855490606e-16, 5.417, 3.316955855490606e-16], [0.0, 0.0, 5.417]], "a": 5.417, "b": 5.417, "c": 5.417, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 158.95584671299997}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.001, 0.002, 0.003], "xyz": [0.005416999999999999, 0.010834, 0.016251], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.4966, 0.0001, 0.5036], "xyz": [2.6900822, 0.0005417, 2.7280012000000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5001, 0.502, 0.0011], "xyz": [2.7090416999999998, 2.719334, 0.005958700000000332], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.9994, 0.5013, 0.5038], "xyz": [5.4137498, 2.7155420999999995, 2.7290846000000006], "label": "Fe"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3857, 0.3832, 0.384], "xyz": [2.0893368999999997, 2.0757944, 2.080128], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1149, 0.6114, 0.8846], "xyz": [0.6224132999999997, 3.3119538000000004, 4.7918782], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8854, 0.1157, 0.6143], "xyz": [4.7962118, 0.6267469, 3.3276631], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6153, 0.8865, 0.1141], "xyz": [3.333080099999999, 4.8021705, 0.6180797000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6151, 0.6132, 0.6137], "xyz": [3.3319967, 3.3217044, 3.3244129000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.8854, 0.3818, 0.1149], "xyz": [4.7962118, 2.0682105999999996, 0.6224133000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1147, 0.8856, 0.3841], "xyz": [0.6213298999999997, 4.7972952, 2.0806697], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3857, 0.1161, 0.8842], "xyz": [2.0893368999999997, 0.6289136999999999, 4.7897114], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Crystal structure refinement a weakly anisotropic pyrite\",\n    journal = \" American Mineralogist\",\n    volume = \"62\",\n    year = \"1977\",\n    page_first = \"1168\",\n    page_last = \"1172\",\n    pages = \"1168--1172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.395060"}}}, "tags": {"pearson": "aP12", "aflow": "AB2_aP12_1_4a_8a", "strukturbericht": "None", "mineral": "pyrite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.15, 0.0, 1.9288187086570813e-16], [-2.5044027042563373e-16, 4.09, 2.5044027042563373e-16], [0.0, 0.0, 6.95]], "a": 3.15, "b": 4.09, "c": 6.95, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 89.540325}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.25, 0.051], "xyz": [0.7874999999999999, 1.0225, 0.3544500000000001], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.75, 0.949], "xyz": [2.3625, 3.0675, 6.59555], "label": "Cu"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.25, 0.75, 0.277], "xyz": [0.7874999999999998, 3.0675, 1.9251500000000004], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.75, 0.25, 0.723], "xyz": [2.3625, 1.0225, 5.02485], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Eugene N. Cameron and Ian M. Threadgold\",\n    title = \"  Vulcanite, a new copper telluride from Colorado, with notes on certain associated minerals\",\n    journal = \" American Mineralogist\",\n    volume = \"46\",\n    year = \"1961\",\n    page_first = \"258\",\n    page_last = \"268\",\n    pages = \"258--268\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.406097"}}}, "tags": {"pearson": "oP4", "aflow": "AB_oP4_59_a_b", "strukturbericht": "None", "mineral": "Vulcanite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.28, 0.0, 3.2330675497490127e-16], [-3.2330675497490127e-16, 5.28, 3.2330675497490127e-16], [0.0, 0.0, 5.28]], "a": 5.28, "b": 5.28, "c": 5.28, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 147.19795200000002}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.6165337748745064e-16, 2.64, 2.64], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.64, 2.64, 3.2330675497490127e-16], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [2.64, 0.0, 2.64], "label": "Cu"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "As"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [1.32, 1.32, 1.3200000000000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.25, 0.75, 0.75], "xyz": [1.3199999999999998, 3.96, 3.9600000000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.25, 0.75], "xyz": [3.96, 1.32, 3.9600000000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.75, 0.25], "xyz": [3.9599999999999995, 3.96, 1.3200000000000005], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. B. Sclar and M. Drovenik\",\n    title = \"  Lazarevi\\'{c}ite, A New Cubic Copper-Arsenic Sulfied from Bor, Jugoslavia\",\n    journal = \" Geological Society of America Bulletin\",\n    volume = \"71\",\n    year = \"1960\",\n    page_first = \"1970\",\n    page_last = \"1970\",\n    pages = \"1970--1970\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.420218"}}}, "tags": {"pearson": "cP8", "aflow": "AB3C4_cP8_215_a_c_e", "strukturbericht": "None", "mineral": "Lavarevi\\'{c}ite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-4.684, 0.0, -2.8681228036031015e-16], [0.0, 0.0, -4.81], [2.5968635375919625e-16, -4.241, 2.4049999999999994]], "a": 4.684, "b": 4.81, "c": 4.875459568081761, "alpha": 119.55684534859591, "beta": 90.0, "gamma": 90.0, "volume": 95.54989963999999}, "sites": [{"species": [{"element": "Au", "occu": 1.0}], "abc": [1.0, 0.27, 0.6599999999999999], "xyz": [-4.684, -2.7990599999999994, 0.2885999999999992], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [1.0, 0.61, 0.3400000000000001], "xyz": [-4.684, -1.4419400000000002, -2.1164], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.8300000000000001, 0.6599999999999999], "xyz": [-2.342, -2.7990599999999994, -2.4050000000000007], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.5, 0.17000000000000004, 0.3400000000000001], "xyz": [-2.342, -1.4419400000000002, -3.406608328759831e-16], "label": "Au"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.0, 0.94, 0.0], "xyz": [0.0, 0.0, -4.521399999999999], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [-2.342, 0.0, -2.405], "label": "V"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"E. Stolz and K. Schubert\",\n    title = \"  Strukturuntersuchungen in einigen zu T$^4$-B$^1$ homologen und quasihomologen Systemen\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"53\",\n    year = \"1962\",\n    page_first = \"433\",\n    page_last = \"444\",\n    pages = \"433--444\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.432418"}}}, "tags": {"pearson": "oC12", "aflow": "A2B_oC12_38_de_ab", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.795, 0.0, 2.3237673013821024e-16], [-2.3237673013821024e-16, 3.795, 2.3237673013821024e-16], [0.0, 0.0, 3.795]], "a": 3.795, "b": 3.795, "c": 3.795, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 54.655684875}, "sites": [{"species": [{"element": "Ca", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ca"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [1.8974999999999997, 1.8975, 1.8975000000000002], "label": "Ti"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.1618836506910512e-16, 1.8975, 1.8975000000000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [1.8974999999999997, 1.8975, 2.3237673013821024e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [1.8975, 0.0, 1.8975000000000002], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"T. Barth\",\n    title = \"  Die Kristallstruktur von Perowskit und verwandten Verbidungen\",\n    journal = \" Norsk Geologisk Tidsskrift\",\n    volume = \"8\",\n    year = \"1925\",\n    page_first = \"14\",\n    page_last = \"19\",\n    pages = \"14--19\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.447469"}}}, "tags": {"pearson": "cP5", "aflow": "AB3C_cP5_221_a_c_b", "strukturbericht": "E2_1", "mineral": "(Cubic) Perovskite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.55, -0.0, -0.0], [-3.398394867633905e-16, 5.55, 3.398394867633905e-16], [-2.7749999999999995, -2.775, 5.15]], "a": 5.55, "b": 5.55, "c": 6.474855210736376, "alpha": 115.37754126999502, "beta": 115.37754126999502, "gamma": 90.0, "volume": 158.632875}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [2.775, 2.775, 1.6991974338169524e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.25, 0.75, 0.5], "xyz": [0.0, 2.7749999999999995, 2.5750000000000006], "label": "Al"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cd"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.39000000000000007, 0.38000000000000006, 0.2600000000000001], "xyz": [1.443, 1.3875000000000002, 1.3390000000000009], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.87, 0.8800000000000001, 0.26], "xyz": [4.107, 4.1625000000000005, 1.3390000000000004], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.1200000000000001, 0.6100000000000002, 0.7400000000000002], "xyz": [-1.3874999999999997, 1.3320000000000003, 3.8110000000000017], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6200000000000001, 0.13000000000000012, 0.7400000000000002], "xyz": [1.3875000000000002, -1.3319999999999999, 3.8110000000000013], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {Harry Hahn and G\\\"{u}nter Frank and Wilhelm Klingler and Anne-Dorothee St\\\"{o}rger and Georg St\\\"{o}rger},\n    title = {  Untersuchungen \\\"{u}ber tern\\\"{a}re Chalkogenide. VI. \\\"{U}ber tern\\\"{a}re Chalogenide des Aluminiums, Galliums und Indiums mit Zink, Cadmium und Quecksilber},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"279\",\n    year = \"1955\",\n    page_first = \"241\",\n    page_last = \"270\",\n    pages = \"241--270\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.460580"}}}, "tags": {"pearson": "tI14", "aflow": "A2BC4_tI14_82_bc_a_g", "strukturbericht": "E3", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.53, -0.0, -0.0], [-2.7738250000687554e-16, 4.53, 2.7738250000687554e-16], [-2.2649999999999997, -2.265, 5.55]], "a": 4.53, "b": 4.53, "c": 6.40803792123611, "alpha": 110.69923339785953, "beta": 110.69923339785953, "gamma": 90.0, "volume": 113.890995}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.24999999999999997, 0.75, 0.5], "xyz": [-2.220446049250313e-16, 2.2649999999999997, 2.775], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.7499999999999999, 0.25, 0.5], "xyz": [2.2649999999999997, 0.0, 2.775], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.3799999999999999, 0.37999999999999995, 0.7599999999999999], "xyz": [7.147615832536755e-17, -4.398703623564869e-17, 4.217999999999999], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.62, 0.62, 0.24], "xyz": [2.265, 2.265, 1.332], "label": "Al"}, {"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ba"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. R. Andress and E. Alberti\",\n    title = {  R\\\"{o}ntgenographische Untersuchung der Legierungsreihe Aluminium-Barium},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"27\",\n    year = \"1935\",\n    page_first = \"126\",\n    page_last = \"128\",\n    pages = \"126--128\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.476741"}}}, "tags": {"pearson": "tI10", "aflow": "A4B_tI10_139_de_a", "strukturbericht": "D1_3", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.8444, -0.0, 1.7416926777473655e-16], [-1.4222000000000001, 2.93445, 9.259860610052924e-17], [-0.0, -0.0, 4.9316]], "a": 2.8444, "b": 3.2609277272733292, "c": 4.9316, "alpha": 90.0, "beta": 90.0, "gamma": 115.85744565417887, "volume": 41.162830228728}, "sites": [{"species": [{"element": "U", "occu": 1.0}], "abc": [0.10227999999999995, 0.2045599999999999, 0.25], "xyz": [-2.966403300774799e-17, 0.6002710919999997, 1.2329], "label": "U"}, {"species": [{"element": "U", "occu": 1.0}], "abc": [0.8977200000000001, 0.7954400000000001, 0.75], "xyz": [1.4221999999999997, 2.3341789080000006, 3.6987000000000005], "label": "U"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"C. S. Barrett and M. H. Mueller and R. L. Hitterman\",\n    title = \"  Crystal Structure Variations in Alpha Uranium at Low Temperatures\",\n    journal = \" Physical Review\",\n    volume = \"129\",\n    year = \"1963\",\n    page_first = \"625\",\n    page_last = \"629\",\n    pages = \"625--629\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.485551"}}}, "tags": {"pearson": "oC4", "aflow": "A_oC4_63_c", "strukturbericht": "A20", "mineral": "alpha U"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.0340624448875677e-16, 4.955, 3.0340624448875677e-16], [-0.0, -0.0, 5.472], [6.344893250935964, -2.4775, -0.7828017847624312]], "a": 4.955, "b": 5.472, "c": 6.856271235153989, "alpha": 96.5559333978429, "beta": 111.18300532800981, "gamma": 90.0, "volume": 172.03391283149753}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.4169999999999999, 0.077, 0.21199999999999994], "xyz": [1.345117369198424, 1.541005, 0.2553900216303648], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.20500000000000004, 0.423, 0.788], "xyz": [4.99977588173754, -0.9364949999999997, 1.6978081936072045], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5830000000000001, 0.9229999999999999, 0.788], "xyz": [4.9997758817375395, 0.9364950000000002, 4.433808193607204], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.7949999999999999, 0.577, 0.21199999999999994], "xyz": [1.3451173691984237, 3.413995, 2.9913900216303646], "label": "B"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.5727, 0.25, 2.252511298778642e-33], "xyz": [-1.7376075621871097e-16, 2.8377285, 1.3680000000000003], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.4273, 0.7499999999999999, 3.0554404471810426e-33], "xyz": [-1.2964548827004575e-16, 2.1172715, 4.104], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.19099999999999992, 0.42129999999999995, 0.1916], "xyz": [1.2156815468793307, 0.47171599999999964, 2.1553687780395183], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.9994000000000001, 0.07869999999999998, 0.8083999999999999], "xyz": [5.129211704056632, 2.9492160000000003, -0.20217056280194912], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.809, 0.5787, 0.8083999999999999], "xyz": [5.129211704056632, 2.0057840000000007, 2.533829437198051], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.0005999999999999337, 0.9213, 0.1916], "xyz": [1.2156815468793307, -0.4717160000000003, 4.891368778039519], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.7852999999999999, 0.31379999999999997, 0.4253999999999998], "xyz": [2.6991175889481576, 2.837233, 1.384109720762062], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.35990000000000005, 0.18619999999999995, 0.5746], "xyz": [3.645775661987805, 0.35973300000000025, 0.569088494475507], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.2147000000000001, 0.6861999999999998, 0.5746], "xyz": [3.645775661987805, -0.35973299999999947, 3.3050884944755063], "label": "Pd"}, {"species": [{"element": "Pd", "occu": 1.0}], "abc": [0.6400999999999999, 0.8138, 0.4253999999999999], "xyz": [2.6991175889481585, 2.1177669999999997, 4.120109720762062], "label": "Pd"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Erik Stenberg\",\n    title = \"  The Crystal Structures of Pd$_5$B$_2$, (Mn$_5$C$_2$), and Pd$_3$B\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"15\",\n    year = \"1961\",\n    page_first = \"861\",\n    page_last = \"870\",\n    pages = \"861--870\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.498602"}}}, "tags": {"pearson": "mC28", "aflow": "A2B5_mC28_15_f_e2f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.4940000000000007, -2.587683906507903, -3.659244635852291e-16], [-1.4939999999999993, 2.587683906507903, 1.8296223179261456e-16], [0.0, 0.0, -23.372]], "a": 2.988000000000001, "b": 2.988, "c": 23.372, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 180.71229260955332}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.8457], "xyz": [0.0, 0.0, -19.7657004], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.3457], "xyz": [0.0, 0.0, -8.0797004], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.1543], "xyz": [0.0, 0.0, -3.6062996], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.6543], "xyz": [0.0, 0.0, -15.2922996], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.9461], "xyz": [-1.4940149400000002, -0.8625526765562795, -22.1122492], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.44610000000000005], "xyz": [-1.4940149399999998, 0.8625526765562797, -10.4262492], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.05390000000000017], "xyz": [-1.4940149399999998, 0.8625526765562797, -1.259750800000004], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.5539000000000001], "xyz": [-1.4940000000000002, -0.8625785533953443, -12.9457508], "label": "Ti"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.75], "xyz": [-1.4940149400000002, -0.8625526765562795, -17.529], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.2500000000000001], "xyz": [-1.4940149399999998, 0.8625526765562797, -5.843000000000003], "label": "Al"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -11.686], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.395], "xyz": [-1.4940149400000002, -0.8625526765562795, -9.23194], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.895], "xyz": [-1.4940149399999998, 0.8625526765562797, -20.91794], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666700000000001, 0.605], "xyz": [-1.4940149399999998, 0.8625526765562797, -14.14006], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.10499999999999998], "xyz": [-1.4940000000000002, -0.8625785533953443, -2.4540599999999997], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. W. Barsoum and C. J. Rawn and T. El-Raghy and A. T. Procopio and W. D. Porter and H. Wang and C. R. Hubbard\",\n    title = \"  Thermal Properties of Ti$_4$AlN$_3$\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"87\",\n    year = \"2000\",\n    page_first = \"8407\",\n    page_last = \"8414\",\n    pages = \"8407--8414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.516255"}}}, "tags": {"pearson": "hP16", "aflow": "AB3C4_hP16_194_c_af_ef", "strukturbericht": "None", "mineral": "MAX Phase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5805000000000007, -2.737506301362611, -3.8711085321047834e-16], [-1.5804999999999993, 2.737506301362611, 1.9355542660523917e-16], [0.0, 0.0, -12.295]], "a": 3.161000000000001, "b": 3.161, "c": 12.295, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 106.3917999617757}, "sites": [{"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.75], "xyz": [-1.580515805, -0.9124929754331992, -9.22125], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.2500000000000001], "xyz": [-1.5805158049999997, 0.9124929754331988, -3.0737500000000013], "label": "Mo"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.37250000000000016], "xyz": [-1.580515805, -0.9124929754331992, -4.5798875000000026], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.8725], "xyz": [-1.5805158049999997, 0.9124929754331988, -10.7273875], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.6275], "xyz": [-1.5805158049999997, 0.9124929754331988, -7.715112499999999], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.66667, 0.33333, 0.12749999999999995], "xyz": [-1.5805000000000002, -0.9125203504962127, -1.5676124999999996], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {B. Sch\\\"{o}nfeld and J. J. Huang and S. C. Moss},\n    title = \"  Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and 3R-MoS$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"39\",\n    year = \"1983\",\n    page_first = \"404\",\n    page_last = \"407\",\n    pages = \"404--407\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.527722"}}}, "tags": {"pearson": "hP6", "aflow": "AB2_hP6_194_c_f", "strukturbericht": "C7", "mineral": "Molybdenite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.5990000000000015, -4.501600048871513, -6.365714061967942e-16], [-2.598999999999999, 4.501600048871513, 3.182857030983971e-16], [0.0, 0.0, -13.21]], "a": 5.198000000000001, "b": 5.198, "c": 13.21, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 309.10497828379084}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.4999999999999999, 0.837], "xyz": [-2.5989999999999998, -4.997780021910884e-16, -11.05677], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.9999999999999999, 0.5036666666666667], "xyz": [-3.8984999999999994, 2.250800024435756, -6.653436666666668], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [1.0, 0.5000000000000001, 0.17033333333333345], "xyz": [-3.898500000000001, -2.250800024435756, -2.2501033333333353], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.4999999999999999, 0.16300000000000014], "xyz": [-2.5989999999999998, -4.997780021910884e-16, -2.1532300000000024], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.5, 0.9999999999999999, 0.8296666666666667], "xyz": [-3.8984999999999994, 2.250800024435756, -10.959896666666667], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [1.0, 0.5000000000000001, 0.4963333333333335], "xyz": [-3.898500000000001, -2.250800024435756, -6.556563333333337], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8859, 0.11410000000000001, 1.156296424095416e-33], "xyz": [-2.5990000000000015, -3.474334917719034, -5.276222100262129e-16], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.11409999999999998, 0.22819999999999974, 0.6666666666666667], "xyz": [-0.8896376999999992, 0.5136325655762386, -8.806666666666668], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.22819999999999985, 0.11409999999999988, 0.3333333333333335], "xyz": [-0.8896376999999995, -0.5136325655762395, -4.403333333333336], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.11409999999999987, 0.8858999999999998, 1.0], "xyz": [-2.5989999999999984, 3.4743349177190335, -13.21], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.8858999999999999, 0.7718000000000002, 0.6666666666666667], "xyz": [-4.308362300000001, -0.5136325655762386, -8.806666666666668], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.7717999999999999, 0.8858999999999999, 0.3333333333333335], "xyz": [-4.3083623, 0.5136325655762394, -4.403333333333336], "label": "Mg"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -6.605], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.16666666666666685], "xyz": [0.0, 0.0, -2.2016666666666693], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.0, 0.0, 0.8333333333333335], "xyz": [0.0, 0.0, -11.008333333333336], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.4999999999999999, 0.5], "xyz": [-2.5989999999999998, -4.997780021910884e-16, -6.605], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.9999999999999999, 0.16666666666666685], "xyz": [-3.8984999999999994, 2.250800024435756, -2.2016666666666693], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [1.0, 0.5000000000000001, 0.8333333333333335], "xyz": [-3.898500000000001, -2.250800024435756, -11.008333333333336], "label": "Ni"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {J. Schefer and P. Fischer and W. H\\\"{a}lg and F. Stucki and L. Schlapbach and J. J. Didisheim and K. Yvon and A. F. Andresen},\n    title = \"  New structure results for hydrides and deuterides of the hydrogen storage material Mg$_2$Ni\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"74\",\n    year = \"1980\",\n    page_first = \"65\",\n    page_last = \"73\",\n    pages = \"65--73\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.546480"}}}, "tags": {"pearson": "hP18", "aflow": "A2B_hP18_180_fi_bd", "strukturbericht": "C_a", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5774999999999995, -1.5775, 1.5774999999999997], [-1.5775, 1.5775, -1.5775], [1.5775, -1.5775, -1.5775]], "a": 2.732310148939903, "b": 2.7323101489399035, "c": 2.7323101489399035, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 15.702474437499996}, "sites": [{"species": [{"element": "W", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "W"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Wheller P. Davey\",\n    title = \"  The Lattice Parameter and Density of Pure Tungsten\",\n    journal = \" Physical Review\",\n    volume = \"26\",\n    year = \"1925\",\n    page_first = \"736\",\n    page_last = \"738\",\n    pages = \"736--738\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.567708"}}}, "tags": {"pearson": "cI2", "aflow": "A_cI2_229_a", "strukturbericht": "A2", "mineral": "Tungsten"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.71136801331224e-16, -4.428, -2.71136801331224e-16], [-5.464, 0.0, -3.3457350552705694e-16], [0.0, 0.0, -7.472]], "a": 4.428, "b": 5.464, "c": 7.472, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 180.781991424}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.75, 0.94869, 0.6363800000000001], "xyz": [-5.183642160000001, -3.3209999999999997, -4.755031360000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.75, 0.44869000000000003, 0.86362], "xyz": [-2.45164216, -3.3209999999999997, -6.452968640000001], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.25, 0.05130999999999997, 0.36362000000000017], "xyz": [-0.28035783999999975, -1.107, -2.7169686400000015], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.25, 0.55131, 0.13638000000000006], "xyz": [-3.01235784, -1.107, -1.0190313600000007], "label": "Mg"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.77549, 0.34374000000000016], "xyz": [-4.23727736, -3.3209999999999997, -2.568425280000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.27549, 0.15625999999999995], "xyz": [-1.50527736, -3.3209999999999997, -1.16757472], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.2245100000000001, 0.65626], "xyz": [-1.2267226400000006, -1.107, -4.90357472], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.72451, 0.8437399999999999], "xyz": [-3.95872264, -1.107, -6.30442528], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.44199, 0.35340000000000005], "xyz": [-2.41503336, -3.3209999999999997, -2.6406048000000006], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.75, 0.9419900000000001, 0.14659999999999995], "xyz": [-5.147033360000001, -3.3209999999999997, -1.0953952000000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.5580099999999999, 0.6466000000000001], "xyz": [-3.0489666399999997, -1.107, -4.831395200000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.25, 0.05801000000000012, 0.8534000000000002], "xyz": [-0.3169666400000006, -1.107, -6.376604800000002], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9421, 0.86921, 0.93457], "xyz": [-4.749363440000001, -4.1716188, -6.983107040000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5579000000000001, 0.36921000000000004, 0.5654300000000001], "xyz": [-2.01736344, -2.4703812000000003, -4.224892960000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.44210000000000005, 0.13078999999999996, 0.06542999999999999], "xyz": [-0.7146365599999998, -1.9576188, -0.4888929600000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.05789999999999995, 0.63079, 0.43457], "xyz": [-3.44663656, -0.2563811999999998, -3.2471070400000004], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.05789999999999995, 0.13078999999999996, 0.0654300000000001], "xyz": [-0.7146365599999999, -0.2563811999999998, -0.4888929600000008], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.44210000000000005, 0.63079, 0.4345700000000001], "xyz": [-3.44663656, -1.9576188, -3.2471070400000013], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.5579000000000001, 0.86921, 0.93457], "xyz": [-4.749363440000001, -2.4703812000000003, -6.983107040000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.9421, 0.36921000000000004, 0.5654300000000001], "xyz": [-2.01736344, -4.1716188, -4.224892960000001], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Roger Naslain and Alain Guette and Michel Barret\",\n    title = \"  Sur le diborure et le t\\'{e}traborure de magn\\'{e}sium. Consid\\'{e}rations cristallochimiques sur les t\\'{e}traborures\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"8\",\n    year = \"1973\",\n    page_first = \"68\",\n    page_last = \"85\",\n    pages = \"68--85\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.580333"}}}, "tags": {"pearson": "oP20", "aflow": "A4B_oP20_62_2cd_c", "strukturbericht": "None", "mineral": "Magnesium tetraboride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.07925, 0.0, 2.49782022771092e-16], [-2.49782022771092e-16, 4.07925, 2.49782022771092e-16], [0.0, 0.0, 4.07925]], "a": 4.07925, "b": 4.07925, "c": 4.07925, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 67.87986448457812}, "sites": [{"species": [{"element": "Cs", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cs"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.5, 0.5, 0.5], "xyz": [2.039625, 2.039625, 2.0396250000000005], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. Ganesan and K. S. Girirajan\",\n    title = \"  Lattice parameter and thermal expansion of CsCl and CsBr by x-ray powder diffraction. I. Thermal expansion of CsCl from room temperature to 90$^{\\circ}$ K\",\n    journal = \" Paramana -- Journal of Physics\",\n    volume = \"27\",\n    year = \"1986\",\n    page_first = \"469\",\n    page_last = \"474\",\n    pages = \"469--474\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.598847"}}}, "tags": {"pearson": "cP2", "aflow": "AB_cP2_221_b_a", "strukturbericht": "B2", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.48688, 0.0, 2.7474216150791384e-16], [-2.7474216150791384e-16, 4.48688, 2.7474216150791384e-16], [0.0, 0.0, 4.48688]], "a": 4.48688, "b": 4.48688, "c": 4.48688, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 90.33028155599668}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.13652, 0.13652, 0.13652], "xyz": [0.6125488576, 0.6125488576, 0.6125488576000001], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.63652, 0.36348, 0.86348], "xyz": [2.8559888576, 1.6308911424, 3.8743311424000004], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.86348, 0.63652, 0.36348], "xyz": [3.8743311424000004, 2.8559888576, 1.6308911424000005], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.36348, 0.86348, 0.63652], "xyz": [1.6308911423999999, 3.8743311424000004, 2.8559888576000003], "label": "Fe"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8424, 0.8424, 0.8424], "xyz": [3.779747712, 3.7797477120000003, 3.7797477120000007], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.34240000000000004, 0.6576, 0.15759999999999996], "xyz": [1.536307712, 2.950572288, 0.7071322880000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.15759999999999996, 0.34240000000000004, 0.6576], "xyz": [0.7071322879999997, 1.5363077120000002, 2.950572288], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6576, 0.15759999999999996, 0.34240000000000004], "xyz": [2.950572288, 0.7071322879999998, 1.5363077120000004], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"L. Vo\\v{c}adlo and K. S. Knight and G. D. Price and I. G. Wood\",\n    title = \"  Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"29\",\n    year = \"2002\",\n    page_first = \"132\",\n    page_last = \"139\",\n    pages = \"132--139\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.608988"}}}, "tags": {"pearson": "cP8", "aflow": "AB_cP8_198_a_a", "strukturbericht": "B20", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.2054], [-2.425350000000001, -4.200829426137177, -5.940394228624066e-16], [-2.425349999999999, 4.200829426137177, 2.970197114312033e-16]], "a": 4.2054, "b": 4.850700000000001, "c": 4.8507, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 85.6932814507329}, "sites": [{"species": [{"element": "Fe", "occu": 1.0}], "abc": [3.284947157838121e-34, 0.6751, 0.6751], "xyz": [-3.27470757, -1.8380747020185076e-16, -2.0051800718720538e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.6750999999999999, 1.0], "xyz": [-4.062703784999999, 1.3648494805519689, -2.1027], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [3.4099826268033895e-33, 1.0, 0.3249], "xyz": [-3.2133462150000005, -2.835979945585208, -4.975377186184086e-16], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 0.32489999999999997, 0.32489999999999997], "xyz": [-1.5759924299999997, -3.823713472318055e-17, -2.1027], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [1.0, 0.32489999999999997, 1.248471689399845e-16], "xyz": [-0.7879962150000005, -1.3648494805519682, -4.2054], "label": "Fe"}, {"species": [{"element": "Fe", "occu": 1.0}], "abc": [0.5, 1.0, 0.6751000000000001], "xyz": [-4.062703785, -1.3648494805519682, -2.1027000000000005], "label": "Fe"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.66667, 0.33334], "xyz": [-2.4253742535000002, -1.4002624726143051, -3.1540500000000002], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.25, 0.33333999999999997, 0.6666699999999999], "xyz": [-2.4253742534999994, 1.400262472614305, -1.05135], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Marianne Reibold and Alexander A. Levin and Dirk C. Meyer and Peter Paufler and Werner Kochmann\",\n    title = \"  Microstructure of a Damascene sabre after annealing\",\n    journal = \" International Journal of Materials Research\",\n    volume = \"97\",\n    year = \"2006\",\n    page_first = \"1172\",\n    page_last = \"1182\",\n    pages = \"1172--1182\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.618847"}}}, "tags": {"pearson": "hP8", "aflow": "AB3_hP8_182_c_g", "strukturbericht": "None", "mineral": "Upper Bainite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.4211267219143175e-16, -3.954, -2.4211267219143175e-16], [-4.554067257133314, 1.977, 0.6044066656699457], [0.0, 0.0, -6.479]], "a": 3.954, "b": 5.001336321424506, "c": 6.479, "alpha": 96.94110529248438, "beta": 90.0, "gamma": 113.28433330012952, "volume": 116.6659401549545}, "sites": [{"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.85714, 0.71428, 0.57143], "xyz": [-3.252879160425183, -1.9769999999999999, -3.2705793768452716], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.14286, 0.28572, 0.4285699999999999], "xyz": [-1.3011880967081302, -5.271921565963567e-17, -2.6040139574847827], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.7142900000000001, 0.42857999999999996, 0.14285999999999988], "xyz": [-1.9517821450621953, -1.9770000000000003, -0.6665533312271741], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.28571, 0.57142, 0.85714], "xyz": [-2.6022851120711183, 2.3567672258195675e-17, -5.20804000310288], "label": "Au"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5714299999999999, 0.14286, 0.7142899999999999], "xyz": [-0.650594048354065, -1.9769999999999996, -4.541539373742391], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.42857, 0.85714, 0.2857099999999999], "xyz": [-3.9034732087792485, 8.187075906107566e-17, -1.3330539605876623], "label": "Mn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. G. Humble\",\n    title = \"  Establishment of an ordered phase of composition Au$_5$Mn$_2$ in the gold-manganese system\",\n    journal = \" Acta Crystallographica\",\n    volume = \"17\",\n    year = \"1964\",\n    page_first = \"1485\",\n    page_last = \"1486\",\n    pages = \"1485--1486\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.630944"}}}, "tags": {"pearson": "mC14", "aflow": "A5B2_mC14_12_a2i_i", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.820000000000001, -3.152332469775357, -4.457714348896366e-16], [-1.8199999999999992, 3.152332469775357, 2.228857174448183e-16], [0.0, 0.0, -12.28]], "a": 3.640000000000001, "b": 3.6399999999999997, "c": 12.28, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 140.90673953298264}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.66667, 0.3333400000000001, 0.875], "xyz": [-1.8200182000000005, -1.0507669821502197, -10.745], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.3333400000000001, 0.66667, 0.375], "xyz": [-1.8200182, 1.0507669821502195, -4.6049999999999995], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.3333400000000001, 0.66667, 0.125], "xyz": [-1.8200182, 1.0507669821502195, -1.535], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.66667, 0.33333000000000007, 0.625], "xyz": [-1.8200000000000005, -1.0507985054749174, -7.675], "label": "Ti"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -6.14], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.66667, 0.3333400000000001, 0.25], "xyz": [-1.8200182000000005, -1.0507669821502197, -3.0700000000000003], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.3333400000000001, 0.66667, 0.75], "xyz": [-1.8200182, 1.0507669821502195, -9.209999999999999], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"K. Bachmayer and H. Nowotny and A. Kohl\",\n    title = \"  Die Struktur von TiAs\",\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"86\",\n    year = \"1955\",\n    page_first = \"39\",\n    page_last = \"43\",\n    pages = \"39--43\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.645168"}}}, "tags": {"pearson": "hP8", "aflow": "AB_hP8_194_ad_f", "strukturbericht": "B_i", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.775, -1.775, 0.0], [-1.775, 0.0, -1.775], [0.0, -1.775, -1.775]], "a": 2.5102290732122436, "b": 2.5102290732122436, "c": 2.5102290732122436, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 11.184718749999998}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.875, 0.8750000000000001, 0.8749999999999998], "xyz": [-3.10625, -3.1062499999999993, -3.1062499999999997], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.12500000000000033, 0.12499999999999996, 0.12499999999999992], "xyz": [-0.4437500000000005, -0.4437500000000004, -0.44374999999999976], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. H. Bragg and W. L. Bragg\",\n    title = \"  The Structure of Diamond\",\n    journal = \" Proceedings of the Royal Society of London, Series A\",\n    volume = \"89\",\n    year = \"1913\",\n    page_first = \"277\",\n    page_last = \"291\",\n    pages = \"277--291\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.678719"}}}, "tags": {"pearson": "cF8", "aflow": "A_cF8_227_a", "strukturbericht": "A4", "mineral": "diamond"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.7402, 0.0, 2.2902119790854653e-16], [-2.2902119790854653e-16, 3.7402, 2.2902119790854653e-16], [0.0, 0.0, 3.7402]], "a": 3.7402, "b": 3.7402, "c": 3.7402, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 52.32201700880801}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [-1.1451059895427327e-16, 1.8701, 1.8701000000000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [1.8700999999999999, 1.8701, 2.2902119790854653e-16], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.0, 0.5], "xyz": [1.8701, 0.0, 1.8701000000000003], "label": "Cu"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Au"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"E. A. Owen and Y. H. Liu\",\n    title = \"  The Thermal Expansion of the Gold-Copper Alloy AuCu$_3$\",\n    journal = \" Philosophical Magazine\",\n    volume = \"38\",\n    year = \"1947\",\n    page_first = \"354\",\n    page_last = \"360\",\n    pages = \"354--360\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.690928"}}}, "tags": {"pearson": "cP4", "aflow": "AB3_cP4_221_a_c", "strukturbericht": "L1_2", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.4162, 0.0, 3.928789396344624e-16], [-3.928789396344624e-16, 6.4162, 3.928789396344624e-16], [0.0, 0.0, 6.4162]], "a": 6.4162, "b": 6.4162, "c": 6.4162, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 264.13969909952795}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6297, 0.6297, 0.6297], "xyz": [4.04028114, 4.04028114, 4.04028114], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.12970000000000015, 0.8703, 0.37029999999999996], "xyz": [0.8321811400000007, 5.58401886, 2.37591886], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.37029999999999996, 0.12970000000000015, 0.8703], "xyz": [2.3759188599999996, 0.832181140000001, 5.58401886], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.8703, 0.37029999999999996, 0.12970000000000015], "xyz": [5.58401886, 2.3759188599999996, 0.8321811400000014], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.37029999999999996, 0.37029999999999996, 0.37029999999999996], "xyz": [2.3759188599999996, 2.3759188599999996, 2.37591886], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.8703, 0.12970000000000015, 0.6297], "xyz": [5.58401886, 0.832181140000001, 4.04028114], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6297, 0.8703, 0.12970000000000015], "xyz": [4.04028114, 5.58401886, 0.8321811400000015], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.12970000000000015, 0.6297, 0.8703], "xyz": [0.8321811400000008, 4.04028114, 5.58401886], "label": "Cu"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.1527, 0.1527, 0.1527], "xyz": [0.9797537399999999, 0.97975374, 0.9797537400000002], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.6527000000000001, 0.3473, 0.8472999999999999], "xyz": [4.18785374, 2.22834626, 5.43644626], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.8472999999999999, 0.6527000000000001, 0.3473], "xyz": [5.436446259999999, 4.18785374, 2.2283462600000004], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.3473, 0.8472999999999999, 0.6527000000000001], "xyz": [2.2283462599999995, 5.436446259999999, 4.18785374], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.8472999999999999, 0.8472999999999999, 0.8472999999999999], "xyz": [5.436446259999999, 5.436446259999999, 5.43644626], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.3473, 0.6527000000000001, 0.1527], "xyz": [2.2283462599999995, 4.18785374, 0.9797537400000004], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.1527, 0.3473, 0.6527000000000001], "xyz": [0.9797537399999999, 2.22834626, 4.18785374], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.6527000000000001, 0.1527, 0.3473], "xyz": [4.18785374, 0.97975374, 2.2283462600000004], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"S. Hull and D. A. Keen\",\n    title = \"  High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa\",\n    journal = \" Physical Review B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"5868\",\n    page_last = \"5885\",\n    pages = \"5868--5885\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.704147"}}}, "tags": {"pearson": "cP16", "aflow": "AB_cP16_205_c_c", "strukturbericht": "None", "mineral": "SC16 CuCl, stable at 5GPa"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-5.325, -5.325, 0.0], [-5.325, 0.0, -5.325], [0.0, -5.325, -5.325]], "a": 7.530687219636731, "b": 7.530687219636731, "c": 7.530687219636731, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 301.98740625000005}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.7235, 0.7235, 0.27649999999999997], "xyz": [-7.705275, -5.325, -5.325], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.27649999999999975, 0.2764999999999999, 0.7235], "xyz": [-2.9447249999999983, -5.324999999999999, -5.325], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.27649999999999997, 0.7235, 0.7235], "xyz": [-5.325, -5.325, -7.705275], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7234999999999998, 0.2764999999999999, 0.27649999999999997], "xyz": [-5.324999999999999, -5.324999999999999, -2.9447249999999996], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.7235, 0.2764999999999999, 0.7235], "xyz": [-5.325, -7.705275, -5.325], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.27649999999999997, 0.7235, 0.27649999999999997], "xyz": [-5.325, -2.9447249999999996, -5.325], "label": "C"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.75, 0.7500000000000001, 0.75], "xyz": [-7.987500000000001, -7.987500000000001, -7.987500000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.25, 0.25, 0.25], "xyz": [-2.6625, -2.6625, -2.6625], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.3809, 0.3809, 0.38089999999999996], "xyz": [-4.056585, -4.056585, -4.056585], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.38090000000000024, 0.3809, 0.8573], "xyz": [-4.056585000000002, -6.593415000000001, -6.593415], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.3809, 0.8573, 0.3809], "xyz": [-6.593415, -4.056585, -6.593415], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.8573, 0.38089999999999996, 0.3809], "xyz": [-6.593415, -6.593415, -4.056585], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6191000000000002, 0.6190999999999998, 0.6191], "xyz": [-6.593415, -6.593415000000001, -6.5934149999999985], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6191, 0.6191, 0.14270000000000002], "xyz": [-6.593415, -4.056585, -4.056585], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6191, 0.1427, 0.6191], "xyz": [-4.056585, -6.593415, -4.056585], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.14270000000000005, 0.6191, 0.6191], "xyz": [-4.056585, -4.056585, -6.593415], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [2.220446049250313e-16, 5.237387141087193e-17, 0.6601999999999995], "xyz": [-1.4612783864886847e-15, -3.5155649999999983, -3.5155649999999974], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9999999999999998, 1.0, 0.3398000000000001], "xyz": [-10.649999999999999, -7.134435, -7.134435000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6601999999999998, 0.3398000000000002, 9.187883891366888e-19], "xyz": [-5.325, -3.515564999999999, -1.8094350000000012], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.3397999999999999, 0.6601999999999999, 1.0], "xyz": [-5.324999999999999, -7.134435, -8.840565], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6602000000000001, 0.9999999999999998, 0.9999999999999998], "xyz": [-8.840565, -8.840565, -10.649999999999999], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.6601999999999998, 0.3398000000000003], "xyz": [-3.515565, -1.809435000000003, -5.325000000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9999999999999996, 0.3398000000000003, 0.6601999999999998], "xyz": [-7.134434999999999, -8.840564999999996, -5.325000000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.3398000000000001, 3.2463462017686598e-18, 8.999674375580303e-18], "xyz": [-1.8094350000000006, -1.8094350000000006, -6.521005957438323e-17], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [2.220446049250313e-16, 0.6601999999999993, 0.9999999999999999], "xyz": [-3.515564999999998, -5.325000000000001, -8.840564999999996], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6601999999999998, 9.187883891366888e-19, 0.3398000000000002], "xyz": [-3.515564999999999, -5.325, -1.8094350000000012], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.9999999999999996, 0.33980000000000016, 0.9999999999999999], "xyz": [-7.134434999999998, -10.649999999999997, -7.134435000000001], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.3397999999999999, 1.0, 0.6601999999999999], "xyz": [-7.134435, -5.324999999999999, -8.840565], "label": "Cr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. L. Bowman and G. P. Arnold and E. K. Storms and N. G. Nereson\",\n    title = \"  The crystal structure of Cr$_{23}$C$_6$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"28\",\n    year = \"1972\",\n    page_first = \"3102\",\n    page_last = \"3103\",\n    pages = \"3102--3103\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.817414"}}}, "tags": {"pearson": "cF116", "aflow": "A6B23_cF116_225_e_acfh", "strukturbericht": "D8_4", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.8664800000000006, 1.654962999626679, 2.371483333333334], [-2.8664799999999997, 1.6549629996266788, 2.371483333333333], [-8.881784197001252e-16, -3.309925999253358, 2.3714833333333325]], "a": 4.0717985363732225, "b": 4.071798536373222, "c": 4.0717985363732225, "alpha": 89.49500212809546, "beta": 89.49500212809548, "gamma": 89.49500212809545, "volume": 67.50073965621434}, "sites": [{"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.2448999999999999, 0.7550999999999999, 0.4999999999999998], "xyz": [-1.4624780960000001, 2.9086200098523875e-16, 3.557224999999998], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.5, 0.2448999999999999, 0.7551], "xyz": [0.731239048, -1.2665431836142977, 3.5572249999999994], "label": "Ni"}, {"species": [{"element": "Ni", "occu": 1.0}], "abc": [0.7551, 0.4999999999999999, 0.24489999999999992], "xyz": [0.7312390480000007, 1.2665431836142973, 3.5572249999999994], "label": "Ni"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2521, 0.2521, 0.25209999999999994], "xyz": [3.4871121101787194e-17, 1.4458976713311405e-16, 1.7935528449999996], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7479000000000001, 0.7479000000000001, 0.7479], "xyz": [9.097487918552368e-17, 3.7221494296325826e-16, 5.320897155], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"John B. Parise\",\n    title = \"  Structure of Hazelwoodite (Ni$_3$S$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"36\",\n    year = \"1980\",\n    page_first = \"1179\",\n    page_last = \"1180\",\n    pages = \"1179--1180\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.831462"}}}, "tags": {"pearson": "hR5", "aflow": "A3B2_hR5_155_e_c", "strukturbericht": "D5_e", "mineral": "Hazelwoodite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.118500000000001, -3.6693496358346676, -5.188828487987336e-16], [-2.118499999999999, 3.6693496358346676, 2.594414243993668e-16], [0.0, 0.0, -7.247]], "a": 4.237000000000001, "b": 4.237000000000001, "c": 7.247, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 112.66935834775718}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.66667, 0.33333999999999997, 0.84], "xyz": [-2.118521185, -1.2231043141127698, -6.08748], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.84], "xyz": [-2.118521184999999, 1.2231043141127693, -6.087479999999999], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.16000000000000003], "xyz": [-2.118521184999999, 1.2231043141127693, -1.15952], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.66667, 0.33332999999999996, 0.16000000000000003], "xyz": [-2.1185000000000005, -1.2231410076091283, -1.1595200000000006], "label": "Cu"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0, 0.0, 0.6940000000000001], "xyz": [0.0, 0.0, -5.029418000000001], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.0, 0.0, 0.30600000000000005], "xyz": [0.0, 0.0, -2.217582], "label": "Te"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Nowotny\",\n    title = \"  Die Kristallstruktur von Cu$_2$Te\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"37\",\n    year = \"1946\",\n    page_first = \"40\",\n    page_last = \"42\",\n    pages = \"40--42\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.840587"}}}, "tags": {"pearson": "hP6", "aflow": "A2B_hP6_191_h_e", "strukturbericht": "C_h", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.4580400000000004, -4.257450167036604, -0.0], [2.4580399999999987, -4.257450167036604, -0.0], [-4.440892098500626e-16, -2.8383001113577357, 4.151490000000001]], "a": 4.916080000000001, "b": 4.91608, "c": 5.028997588211127, "alpha": 60.74001070523973, "beta": 60.74001070523973, "gamma": 59.999999999999986, "volume": 86.89054296000559}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.7630000000000001, 0.763, 0.7109999999999999], "xyz": [-1.845231061281538e-15, -8.514900334073207, 2.95170939], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.2370000000000001, 0.237, 0.28899999999999926], "xyz": [-8.193041978188372e-16, -2.838300111357734, 1.1997806099999972], "label": "Al"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.5700000000000001, 0.4299999999999998, 0.9999999999999998], "xyz": [-0.34412560000000186, -7.095750278394338, 4.15149], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [4.440892098500626e-16, 0.57, 0.0], "xyz": [1.401082799999998, -2.4267465952108656, 0.0], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.42999999999999994, 1.1102230246251565e-16, 0.9999999999999998], "xyz": [-1.0569572000000003, -4.669003683183475, 4.15149], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.9299999999999999, 0.07000000000000006, 0.4999999999999998], "xyz": [-2.1139144, -5.676600222715471, 2.0757449999999995], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.5000000000000002, 0.9300000000000003, 0.49999999999999956], "xyz": [1.0569571999999985, -7.507303794541212, 2.0757449999999986], "label": "F"}, {"species": [{"element": "F", "occu": 1.0}], "abc": [0.0700000000000005, 0.5, 0.4999999999999991], "xyz": [1.0569571999999978, -3.845896650889731, 2.075744999999997], "label": "F"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"J. A. A. Ketelaar\",\n    title = \"  Die Kristallstruktur der Aluminiumhalogenide: I. Die Kristallstruktur von AlF$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"85\",\n    year = \"1933\",\n    page_first = \"119\",\n    page_last = \"131\",\n    pages = \"119--131\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.858466"}}}, "tags": {"pearson": "hR8", "aflow": "AB3_hR8_155_c_de", "strukturbericht": "D0_14", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -2.796], [-2.9854999999999996, -3.378, -3.8965199531870914e-16], [-2.9855, 3.378, 2.4033693433266794e-17]], "a": 2.796, "b": 4.508225177384111, "c": 4.508225177384111, "alpha": 97.05905233795487, "beta": 90.0, "gamma": 90.0, "volume": 56.39542624799999}, "sites": [{"species": [{"element": "Ir", "occu": 1.0}], "abc": [0.5, 0.78, 0.21999999999999995], "xyz": [-2.9854999999999996, -1.8916800000000003, -1.3980000000000001], "label": "Ir"}, {"species": [{"element": "Ir", "occu": 1.0}], "abc": [0.5, 0.21999999999999997, 0.7799999999999999], "xyz": [-2.9854999999999996, 1.8916799999999998, -1.398], "label": "Ir"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [1.0, 0.72, 0.72], "xyz": [-4.299119999999999, -1.077715694464132e-16, -2.7960000000000003], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [1.0, 0.28, 0.27999999999999997], "xyz": [-1.67188, -1.907674018752914e-16, -2.796], "label": "V"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"B. C. Giessen and N. J. Grant\",\n    title = \"  New intermediate phases in transition metal systems, III\",\n    journal = \" Acta Crytallographica\",\n    volume = \"18\",\n    year = \"1965\",\n    page_first = \"1080\",\n    page_last = \"1081\",\n    pages = \"1080--1081\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.870972"}}}, "tags": {"pearson": "oC8", "aflow": "AB_oC8_65_j_g", "strukturbericht": "None", "mineral": "alpha iridium vanadium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.112999999999999, -3.113, 3.1129999999999995], [-3.113, 3.113, -3.113], [3.113, -3.113, -3.113]], "a": 5.391874163961914, "b": 5.391874163961915, "c": 5.391874163961915, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 120.66945558799999}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.5000000000000001, 0.5000000000000001], "xyz": [-1.5564999999999996, -1.5565, -1.5565000000000009], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [1.0, 1.0, 0.5], "xyz": [-4.669499999999999, -1.5565, -1.5565000000000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [2.3782043543668614e-17, 0.5, 1.0], "xyz": [1.5565, -1.5565, -4.6695], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 1.9072509481726677e-16, 5.194721673912219e-17], "xyz": [-1.5565, -1.5564999999999996, 1.5564999999999989], "label": "O"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 0.5000000000000002, 1.863805180434008e-16], "xyz": [-3.113, 1.1102230246251575e-16, -1.4934720127257604e-15], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.0, 0.5, 0.5], "xyz": [0.0, 0.0, -3.113], "label": "Pt"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.5, 1.1102230246251565e-16, 0.5000000000000002], "xyz": [6.912248551316225e-16, -3.1130000000000004, -1.3573586699067163e-15], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Ernesto E. Galloni and Angel E. Roffo Jr.\",\n    title = \"  The Crystalline Structure of Pt$_3$O$_4$\",\n    journal = \" The Journal of Chemical Physics\",\n    volume = \"9\",\n    year = \"1941\",\n    page_first = \"875\",\n    page_last = \"877\",\n    pages = \"875--877\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.895726"}}}, "tags": {"pearson": "cI14", "aflow": "A4B3_cI14_229_c_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.498850000000001, -4.32813516049349, -6.120417308098727e-16], [-2.498849999999999, 4.32813516049349, 3.0602086540493634e-16], [0.0, 0.0, -5.4601]], "a": 4.997700000000002, "b": 4.9977, "c": 5.4601, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 118.10590023223597}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 0.5, 8.622602100830194e-33], "xyz": [-2.49885, 0.0, -1.5301043270246822e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5, 1.0, 0.6666666666666667], "xyz": [-3.7482749999999996, 2.164067580246745, -3.640066666666667], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [1.0, 0.5, 0.33333333333333337], "xyz": [-3.7482750000000005, -2.164067580246745, -1.8200333333333338], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7928, 0.20720000000000002, 0.5], "xyz": [-2.4988500000000005, -2.5345559499849877, -2.7300500000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.20720000000000005, 0.4144, 0.16666666666666674], "xyz": [-1.55328516, 0.8967896052542509, -0.910016666666667], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4143999999999999, 0.20719999999999997, 0.8333333333333335], "xyz": [-1.55328516, -0.8967896052542508, -4.550083333333334], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.20720000000000005, 0.7928000000000002, 0.5], "xyz": [-2.49885, 2.5345559499849886, -2.73005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7928, 0.5856, 0.16666666666666674], "xyz": [-3.44441484, -0.896789605254251, -0.9100166666666674], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5856, 0.7928000000000001, 0.8333333333333335], "xyz": [-3.44441484, 0.8967896052542516, -4.550083333333334], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. F. Wright and M. S. Lehmann\",\n    title = \"  The Structure of Quartz at 25 and 590$^\\circ$C Determined by Neutron Diffraction\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"36\",\n    year = \"1981\",\n    page_first = \"371\",\n    page_last = \"380\",\n    pages = \"371--380\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.907831"}}}, "tags": {"pearson": "hP9", "aflow": "A2B_hP9_180_j_c", "strukturbericht": "C8", "mineral": "quartz (beta)"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.734, 0.0, 2.2864155740081087e-16], [-2.2864155740081087e-16, 3.734, 2.2864155740081087e-16], [0.0, 0.0, 3.734]], "a": 3.734, "b": 3.734, "c": 3.734, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 52.062250903999995}, "sites": [{"species": [{"element": "Re", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Re"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [1.867, 0.0, 1.1432077870040543e-16], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 1.867], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.1432077870040543e-16, 1.867, 1.1432077870040543e-16], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Karl Meisel\",\n    title = {  Rheniumtrioxyd. III. Mitteilung. \\\"{U}ber die Kristallstruktur des Rheniumtrioxyds},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"207\",\n    year = \"1932\",\n    page_first = \"121\",\n    page_last = \"128\",\n    pages = \"121--128\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.922529"}}}, "tags": {"pearson": "cP4", "aflow": "A3B_cP4_221_d_a", "strukturbericht": "D0_9", "mineral": "alpha Rhenium trioxide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[1.9273491324981045e-16, -3.1476, -1.9273491324981045e-16], [-4.7549, 0.0, -2.911536532632875e-16], [0.0, 0.0, -4.8546]], "a": 3.1476, "b": 4.7549, "c": 4.8546, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 72.65648372090399}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.5, 0.75, 0.6875], "xyz": [-3.566175, -1.5738, -3.3375375], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.5, 0.25, 0.3125], "xyz": [-1.188725, -1.5738, -1.5170625], "label": "Cd"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.75, 0.1875], "xyz": [-3.5661750000000003, 0.0, -0.9102375000000001], "label": "Au"}, {"species": [{"element": "Au", "occu": 1.0}], "abc": [0.0, 0.25, 0.8125], "xyz": [-1.188725, 0.0, -3.9443624999999995], "label": "Au"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"L.-C. Chang\",\n    title = \"  Atomic displacements and crystallographic mechanisms in diffusionless transformation of gold-cadium single crystals containing 47.5 atomic per cent cadmium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"4\",\n    year = \"1951\",\n    page_first = \"320\",\n    page_last = \"324\",\n    pages = \"320--324\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.929904"}}}, "tags": {"pearson": "oP4", "aflow": "AB_oP4_51_e_f", "strukturbericht": "B19", "mineral": "beta-prime cadmium gold"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.13355, 2.4, -0.0], [-4.13355, 2.4, -0.0], [1.4695761589768238e-16, -2.4, 4.27525]], "a": 4.779773593225938, "b": 4.779773593225938, "c": 4.902832096095072, "alpha": 104.22865646402582, "beta": 104.22865646402582, "gamma": 119.71983720068012, "volume": 84.82540625999998}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.7115000000000001, 0.7885000000000001, 0.25000000000000017], "xyz": [-0.31828334999999974, 3.0, 1.0688125000000006], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.03850000000000003, 0.4615, 0.25], "xyz": [-1.7484916499999998, 0.6000000000000002, 1.0688125], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.2885, 0.21150000000000005, 0.75], "xyz": [0.31828334999999974, -0.6, 3.2064375], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9614999999999999, 0.5384999999999999, 0.7499999999999999], "xyz": [1.74849165, 1.8, 3.2064374999999994], "label": "Si"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.375, 0.125, 0.25], "xyz": [1.0333875, 0.6, 1.0688125], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.625, 0.875, 0.75], "xyz": [-1.0333875, 1.8000000000000003, 3.2064375], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. Jeitschko\",\n    title = \"  Refinement of the crystal structure of TiSi$_2$ and some comments on bonding in TiSi$_2$ and related compounds\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"33\",\n    year = \"1977\",\n    page_first = \"2347\",\n    page_last = \"2348\",\n    pages = \"2347--2348\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.947909"}}}, "tags": {"pearson": "oF24", "aflow": "A2B_oF24_70_e_a", "strukturbericht": "C54", "mineral": "Titanium Disilicide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-0.0, -0.0, 3.594], [4.158, -0.0, 2.5460406954273475e-16], [-2.5460406954273475e-16, 4.158, 2.5460406954273475e-16]], "a": 3.594, "b": 4.158, "c": 4.158, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 62.136536616000015}, "sites": [{"species": [{"element": "Ti", "occu": 1.0}], "abc": [1.0, 0.5, 0.5], "xyz": [2.079, 2.079, 3.594], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5000000000000001, 4.011780186474048e-33, 0.5], "xyz": [-1.2730203477136735e-16, 2.079, 1.7970000000000006], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.5000000000000001, 0.5, 0.0], "xyz": [2.079, 0.0, 1.7970000000000006], "label": "Ti"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Cu"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"N. Karlsson\",\n    title = \"  An X-ray study of the phases in the copper-titanium system\",\n    journal = \" Journal of the Institute of Metals (London)\",\n    volume = \"79\",\n    year = \"1951\",\n    page_first = \"391\",\n    page_last = \"405\",\n    pages = \"391--405\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.956949"}}}, "tags": {"pearson": "tP4", "aflow": "AB3_tP4_123_a_ce", "strukturbericht": "L6_0", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[7.464, 0.0, 4.570381854417922e-16], [-4.570381854417922e-16, 7.464, 4.570381854417922e-16], [0.0, 0.0, 8.62]], "a": 7.464, "b": 7.464, "c": 8.62, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 480.23137152}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.41, 0.41, 0.0], "xyz": [3.06024, 3.06024, 3.747713120622696e-16], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.9099999999999999, 0.09000000000000002, 0.25], "xyz": [6.79224, 0.6717600000000002, 2.1550000000000002], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.09000000000000002, 0.9099999999999999, 0.75], "xyz": [0.6717599999999998, 6.79224, 6.465], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.5900000000000001, 0.5900000000000001, 0.5], "xyz": [4.403760000000001, 4.403760000000001, 4.3100000000000005], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.326, 0.12, 0.248], "xyz": [2.4332640000000003, 0.89568, 2.13776], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8260000000000001, 0.38, 0.0020000000000000018], "xyz": [6.1652640000000005, 2.83632, 0.017240000000000564], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.174, 0.62, 0.502], "xyz": [1.2987359999999997, 4.62768, 4.32724], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6739999999999999, 0.88, 0.748], "xyz": [5.030736, 6.568320000000001, 6.44776], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.88, 0.6739999999999999, 0.252], "xyz": [6.568320000000001, 5.030736, 2.1722400000000004], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.38, 0.8260000000000001, 0.998], "xyz": [2.8363199999999997, 6.1652640000000005, 8.60276], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.62, 0.174, 0.498], "xyz": [4.62768, 1.298736, 4.29276], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.12, 0.326, 0.752], "xyz": [0.8956799999999999, 2.4332640000000003, 6.48224], "label": "Si"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.445, 0.132, 0.4], "xyz": [3.32148, 0.9852480000000001, 3.448], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9450000000000001, 0.368, 0.85], "xyz": [7.05348, 2.7467520000000003, 7.327], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.05499999999999999, 0.632, 0.35], "xyz": [0.4105199999999997, 4.7172480000000006, 3.017], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.5549999999999999, 0.868, 0.9], "xyz": [4.14252, 6.478752, 7.758], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.868, 0.5549999999999999, 0.09999999999999998], "xyz": [6.478752, 4.14252, 0.8620000000000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.368, 0.9450000000000001, 0.1499999999999999], "xyz": [2.746752, 7.05348, 1.2929999999999997], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.632, 0.05499999999999999, 0.65], "xyz": [4.7172480000000006, 0.41052, 5.603], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.132, 0.445, 0.6], "xyz": [0.9852479999999999, 3.32148, 5.172], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.117, 0.123, 0.296], "xyz": [0.873288, 0.918072, 2.5515199999999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.617, 0.377, 0.954], "xyz": [4.605288, 2.813928, 8.223479999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.383, 0.623, 0.454], "xyz": [2.8587119999999997, 4.650072000000001, 3.9134800000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.883, 0.877, 0.796], "xyz": [6.590712000000001, 6.545928, 6.8615200000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.877, 0.883, 0.20400000000000001], "xyz": [6.545928, 6.590712000000001, 1.7584800000000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.377, 0.617, 0.04600000000000004], "xyz": [2.8139279999999998, 4.605288, 0.39652000000000076], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.623, 0.383, 0.546], "xyz": [4.650072000000001, 2.858712, 4.70652], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.123, 0.117, 0.704], "xyz": [0.918072, 0.8732880000000001, 6.068479999999999], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.344, 0.297, 0.143], "xyz": [2.567616, 2.216808, 1.23266], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.844, 0.203, 0.10700000000000001], "xyz": [6.299616, 1.515192, 0.9223400000000005], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.15600000000000003, 0.7969999999999999, 0.607], "xyz": [1.1643839999999999, 5.948808, 5.23234], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.656, 0.7030000000000001, 0.643], "xyz": [4.896384, 5.247192000000001, 5.542660000000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7030000000000001, 0.656, 0.357], "xyz": [5.247192000000001, 4.896384, 3.0773400000000004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.203, 0.844, 0.893], "xyz": [1.5151919999999997, 6.299616, 7.69766], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7969999999999999, 0.15600000000000003, 0.393], "xyz": [5.948808, 1.1643840000000003, 3.3876600000000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.297, 0.344, 0.857], "xyz": [2.216808, 2.567616, 7.387339999999999], "label": "O"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Joseph Shropshire and Paul P. Keat and Philip A. Vaughan\",\n    title = \"  The crystal structure of keatite, a new form of silica\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"112\",\n    year = \"1959\",\n    page_first = \"409\",\n    page_last = \"413\",\n    pages = \"409--413\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.975139"}}}, "tags": {"pearson": "tP36", "aflow": "A2B_tP36_96_3b_ab", "strukturbericht": "None", "mineral": "Keatite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.108, -0.0, -0.0], [-1.9031011258749869e-16, 3.108, 1.9031011258749869e-16], [-1.5539999999999998, -1.554, 8.47]], "a": 3.108, "b": 3.108, "c": 8.750470387356328, "alpha": 100.22944185329895, "beta": 100.22944185329897, "gamma": 90.0, "volume": 81.81735408000002}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.22699999999999992, 0.4769999999999999, 0.45399999999999985], "xyz": [1.3974599255561744e-17, 0.7769999999999999, 3.845379999999999], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.773, 0.5229999999999999, 0.546], "xyz": [1.5540000000000003, 0.7769999999999996, 4.624620000000001], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.523, 0.773, 0.04600000000000004], "xyz": [1.5539999999999998, 2.3310000000000004, 0.3896200000000005], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.4769999999999999, 0.22699999999999987, 0.9539999999999998], "xyz": [1.249969017180774e-16, -0.7770000000000002, 8.08038], "label": "B"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.07099999999999998, 0.32099999999999995, 0.14199999999999996], "xyz": [-2.0466295325149993e-17, 0.7769999999999999, 1.20274], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.929, 0.679, 0.8580000000000001], "xyz": [1.5540000000000003, 0.7769999999999999, 7.267260000000001], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.679, 0.929, 0.3580000000000001], "xyz": [1.554, 2.331, 3.0322600000000013], "label": "Mo"}, {"species": [{"element": "Mo", "occu": 1.0}], "abc": [0.32099999999999995, 0.07099999999999995, 0.6419999999999999], "xyz": [1.490647605351114e-16, -0.777, 5.43774], "label": "Mo"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structure of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:14.992827"}}}, "tags": {"pearson": "tI16", "aflow": "AB_tI16_141_e_e", "strukturbericht": "B_g", "mineral": "delta Molybdenum Boride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.9880000000000009, -3.4433170054469286, -4.869195673409876e-16], [-1.987999999999999, 3.4433170054469286, 2.434597836704938e-16], [0.0, 0.0, -16.382]], "a": 3.976000000000001, "b": 3.976, "c": 16.382, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 224.2798746725288}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.25], "xyz": [-1.9880198800000002, -1.1477608574256244, -4.0955], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.75], "xyz": [-1.98801988, 1.1477608574256248, -12.286500000000002], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.89276], "xyz": [-1.9880198800000002, -1.1477608574256244, -14.625194320000002], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.39276], "xyz": [-1.98801988, 1.1477608574256248, -6.4341943200000005], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.10724], "xyz": [-1.98801988, 1.1477608574256248, -1.7568056800000003], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.66667, 0.33333000000000007, 0.60724], "xyz": [-1.9880000000000004, -1.147795290595679, -9.947805680000002], "label": "Cu"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.6666699999999999, 0.33334, 0.75], "xyz": [-1.9880198800000002, -1.1477608574256244, -12.286500000000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.3333400000000001, 0.6666700000000001, 0.25], "xyz": [-1.98801988, 1.1477608574256248, -4.0955], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.9363], "xyz": [0.0, 0.0, -15.338466600000002], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.4363], "xyz": [0.0, 0.0, -7.147466600000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.06369999999999998], "xyz": [0.0, 0.0, -1.0435333999999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.0, 0.0, 0.5637], "xyz": [0.0, 0.0, -9.2345334], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Masaaki Ohmasa and Masatoshi Suzuki and Yoshio Tak\\'{e}uchi\",\n    title = \"  A refinement of the crystal structure of covellite, CuS\",\n    journal = \" Mineralogical Journal\",\n    volume = \"8\",\n    year = \"1977\",\n    page_first = \"311\",\n    page_last = \"319\",\n    pages = \"311--319\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.012647"}}}, "tags": {"pearson": "hP12", "aflow": "AB_hP12_194_df_ce", "strukturbericht": "B18", "mineral": "Covellite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.4300000000000006, -2.476832654823495, -3.50248984556143e-16], [-1.4299999999999993, 2.476832654823495, 1.751244922780715e-16], [0.0, 0.0, -12.82]], "a": 2.8600000000000008, "b": 2.8600000000000003, "c": 12.82, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 90.81356465563441}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.6666699999999999, 0.3333399999999999, 0.25], "xyz": [-1.4300142999999998, -0.8256026288323154, -3.205], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.75], "xyz": [-1.4300142999999994, 0.8256026288323154, -9.615], "label": "Al"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6666699999999999, 0.3333399999999999, 0.914], "xyz": [-1.4300142999999998, -0.8256026288323154, -11.71748], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.4139999999999999], "xyz": [-1.4300142999999994, 0.8256026288323154, -5.307479999999999], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.08599999999999997], "xyz": [-1.4300142999999994, 0.8256026288323154, -1.1025199999999995], "label": "Cr"}, {"species": [{"element": "Cr", "occu": 1.0}], "abc": [0.6666699999999999, 0.33332999999999996, 0.5859999999999999], "xyz": [-1.43, -0.8256273971588635, -7.5125199999999985], "label": "Cr"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -6.41], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. Jeitschko and H. Nowotny and F. Benesovsky\",\n    title = {  Kohlenstoffhaltige tern\\\"{a}re Verbindungen (H-Phase)},\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"94\",\n    year = \"1963\",\n    page_first = \"672\",\n    page_last = \"676\",\n    pages = \"672--676\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.028096"}}}, "tags": {"pearson": "hP8", "aflow": "ABC2_hP8_194_d_a_f", "strukturbericht": "None", "mineral": "H-Phase"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.1305, 0.0, 3.1415252015127475e-16], [-3.1415252015127475e-16, 5.1305, 3.1415252015127475e-16], [0.0, 0.0, 5.1305]], "a": 5.1305, "b": 5.1305, "c": 5.1305, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 135.04517619762498}, "sites": [{"species": [{"element": "H", "occu": 1.0}], "abc": [0.3689, 0.2671, 0.1159], "xyz": [1.89264145, 1.37035655, 0.5946249500000002], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.8689, 0.2329, 0.8841], "xyz": [4.45789145, 1.19489345, 4.53587505], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.6311, 0.7671, 0.3841], "xyz": [3.2378585499999994, 3.9356065499999997, 1.9706250500000002], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.1311, 0.7329, 0.6159], "xyz": [0.6726085499999997, 3.7601434499999997, 3.15987495], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.2671, 0.1159, 0.3689], "xyz": [1.37035655, 0.5946249499999999, 1.89264145], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.7671, 0.3841, 0.6311], "xyz": [3.9356065499999997, 1.9706250499999998, 3.23785855], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.7329, 0.6159, 0.1311], "xyz": [3.7601434499999997, 3.15987495, 0.6726085500000003], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.2329, 0.8841, 0.8689], "xyz": [1.1948934499999997, 4.53587505, 4.45789145], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.1159, 0.3689, 0.2671], "xyz": [0.5946249499999998, 1.89264145, 1.3703565500000001], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.6159, 0.1311, 0.7329], "xyz": [3.15987495, 0.67260855, 3.7601434499999997], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.8841, 0.8689, 0.2329], "xyz": [4.53587505, 4.45789145, 1.1948934500000004], "label": "H"}, {"species": [{"element": "H", "occu": 1.0}], "abc": [0.3841, 0.6311, 0.7671], "xyz": [1.9706250499999995, 3.23785855, 3.93560655], "label": "H"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.2107, 0.2107, 0.2107], "xyz": [1.08099635, 1.08099635, 1.08099635], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.7107, 0.2893, 0.7893], "xyz": [3.6462463499999997, 1.4842536499999999, 4.04950365], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.7893, 0.7107, 0.2893], "xyz": [4.04950365, 3.6462463499999997, 1.4842536500000003], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.2893, 0.7893, 0.7107], "xyz": [1.4842536499999996, 4.04950365, 3.64624635], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {R. Boese and N. Niederpr\\\"{u}m and D. Bl\\\"{a}ser and Andreas Maulitz and Mikhael Yu. Antipin and Paul R. Mallinson},\n    title = \"  Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data\",\n    journal = \" Journal of Physical Chemistry B\",\n    volume = \"101\",\n    year = \"1997\",\n    page_first = \"5794\",\n    page_last = \"5799\",\n    pages = \"5794--5799\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.040129"}}}, "tags": {"pearson": "cP16", "aflow": "A3B_cP16_198_b_a", "strukturbericht": "D1", "mineral": "Ammonia"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[5.3912, 0.0, 3.3011579117816055e-16], [-3.3011579117816055e-16, 5.3912, 3.3011579117816055e-16], [0.0, 0.0, 5.3912]], "a": 5.3912, "b": 5.3912, "c": 5.3912, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 156.69542984652804}, "sites": [{"species": [{"element": "V", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "V"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5, 0.0, 0.0], "xyz": [2.6956, 0.0, 1.6505789558908028e-16], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, 2.6956], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.0, 0.5, 0.0], "xyz": [-1.6505789558908028e-16, 2.6956, 1.6505789558908028e-16], "label": "Cu"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2372, 0.2372, 0.2372], "xyz": [1.27879264, 1.27879264, 1.2787926400000003], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.2372, 0.7628, 0.7628], "xyz": [1.2787926399999998, 4.112407360000001, 4.112407360000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7628, 0.2372, 0.7628], "xyz": [4.112407360000001, 1.27879264, 4.112407360000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.7628, 0.7628, 0.2372], "xyz": [4.112407360000001, 4.112407360000001, 1.2787926400000005], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Felix J. Trojer\",\n    title = \"  Refinement of the Structure of Sulvanite\",\n    journal = \" American Mineralogist\",\n    volume = \"51\",\n    year = \"1966\",\n    page_first = \"890\",\n    page_last = \"894\",\n    pages = \"890--894\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.051959"}}}, "tags": {"pearson": "cP8", "aflow": "A3B4C_cP8_215_d_e_a", "strukturbericht": "H2_4", "mineral": "Sulvanite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.568], [-2.458500000000001, -4.258246910408086, -6.021588311407535e-16], [-2.458499999999999, 4.258246910408086, 3.0107941557037677e-16]], "a": 4.568, "b": 4.917000000000001, "c": 4.917000000000001, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 95.6438706671209}, "sites": [{"species": [{"element": "V", "occu": 1.0}], "abc": [0.728, 0.675, 0.675], "xyz": [-3.318975, -1.4396275680858725e-16, -3.325504], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.728, 1.0, 0.32500000000000007], "xyz": [-3.2575125000000007, -2.8743166645254576, -3.325504], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.728, 0.32499999999999984, 8.60740134563217e-18], "xyz": [-0.7990124999999999, -1.3839302458826273, -3.3255039999999996], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.272, 0.6749999999999999, 4.0642786903202736e-19], "xyz": [-1.6594875000000004, -2.8743166645254576, -1.2424960000000005], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.272, 0.32499999999999996, 0.32499999999999996], "xyz": [-1.5980249999999998, -7.808184811644406e-17, -1.2424960000000003], "label": "V"}, {"species": [{"element": "V", "occu": 1.0}], "abc": [0.272, 1.0, 0.6750000000000002], "xyz": [-4.117987500000001, -1.3839302458826273, -1.2424960000000005], "label": "V"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.5, 0.66667, 0.33334], "xyz": [-2.458524585, -1.4194014426463268, -2.2840000000000003], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.5, 0.33333, 0.66666], "xyz": [-2.4584754149999997, 1.419401442646327, -2.284], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A. N{\\o}rlund Christensen and B. Lebech\",\n    title = \"  The structure of $\\beta$-Vanadium Nitride\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"35\",\n    year = \"1979\",\n    page_first = \"2677\",\n    page_last = \"2678\",\n    pages = \"2677--2678\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.062679"}}}, "tags": {"pearson": "hP9", "aflow": "AB2_hP9_162_ad_k", "strukturbericht": "None", "mineral": "beta Vanadium nitride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.267500000000001, -3.92742520616243, -5.553773234133247e-16], [-2.267499999999999, 3.92742520616243, 2.7768866170666233e-16], [0.0, 0.0, -4.884]], "a": 4.535000000000001, "b": 4.535, "c": 4.884, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 86.9883052457793}, "sites": [{"species": [{"element": "Ba", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ba"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.33333, 0.6666600000000001, 0.5], "xyz": [-2.267477325, 1.3091286439701235, -2.442], "label": "Sb"}, {"species": [{"element": "Pt", "occu": 1.0}], "abc": [0.6666700000000001, 0.33333999999999997, 0.5], "xyz": [-2.2675226750000004, -1.3091286439701235, -2.4420000000000006], "label": "Pt"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"G. Wenski and A. Mewis\",\n    title = \"  Trigonal-planar koordiniertes Platin: Darstellung und Struktur von SrPtAs (Sb), BaPtP (As, Sb), SrPt$_x$P$_{2-x}$, SrPt$_x$As$_{0.90}$ und BaPt$_x$As$_{0.90}$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"535\",\n    year = \"1986\",\n    page_first = \"110\",\n    page_last = \"122\",\n    pages = \"110--122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.072173"}}}, "tags": {"pearson": "hP3", "aflow": "ABC_hP3_187_a_d_f", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.8537, -0.0, -0.0], [-2.3597106849370774e-16, 3.8537, 2.3597106849370774e-16], [-1.92685, -1.92685, 4.29195]], "a": 3.8537, "b": 3.8537, "c": 5.083929252802403, "alpha": 112.27225115264855, "beta": 112.27225115264855, "gamma": 90.0, "volume": 63.73976528729549}, "sites": [{"species": [{"element": "Al", "occu": 1.0}], "abc": [0.5, 0.5, 0.0], "xyz": [1.9268499999999997, 1.92685, 1.1798553424685387e-16], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.25, 0.75, 0.5], "xyz": [-2.220446049250313e-16, 1.92685, 2.145975], "label": "Al"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.75, 0.25, 0.5], "xyz": [1.92685, 0.0, 2.145975], "label": "Al"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"P. Norby and A. N{\\o}rlund Christensen\",\n    title = \"  Preparation and Structure of Al$_3$Ti\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"A40\",\n    year = \"1986\",\n    page_first = \"157\",\n    page_last = \"159\",\n    pages = \"157--159\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.086684"}}}, "tags": {"pearson": "tI8", "aflow": "A3B_tI8_139_bd_a", "strukturbericht": "D0_22", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.344953691007352e-16, 3.8296, 2.344953691007352e-16], [-0.0, -0.0, 11.225], [11.282, -0.0, 6.90823259399022e-16]], "a": 3.8296, "b": 11.225, "c": 11.282, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 484.98226732}, "sites": [{"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.24999999999999997, 0.17398, 0.97063], "xyz": [10.95064766, 0.9573999999999999, 1.9529255000000005], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.24999999999999997, 0.32602, 0.47062999999999994], "xyz": [5.3096476599999995, 0.9573999999999999, 3.6595745], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.82602, 0.02937], "xyz": [0.3313523399999998, 2.8722000000000003, 9.2720745], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.67398, 0.52937], "xyz": [5.97235234, 2.8722000000000003, 7.5654255], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.24999999999999997, 0.9639699999999999, 0.64939], "xyz": [7.32641798, 0.9573999999999999, 10.820563249999998], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.24999999999999997, 0.53603, 0.1493899999999999], "xyz": [1.6854179799999989, 0.9573999999999999, 6.01693675], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.03603, 0.35061], "xyz": [3.9555820199999996, 2.8722000000000003, 0.4044367500000004], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.46396999999999994, 0.85061], "xyz": [9.59658202, 2.8722000000000003, 5.20806325], "label": "Sb"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.19181, 0.2922], "xyz": [3.2966004, 0.9573999999999999, 2.15306725], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.30818999999999996, 0.7922000000000001], "xyz": [8.937600400000001, 0.9573999999999999, 3.45943275], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.80819, 0.7078], "xyz": [7.9853996, 2.8722000000000003, 9.07193275], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.69181, 0.20780000000000004], "xyz": [2.3443996000000005, 2.8722000000000003, 7.76556725], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.8769999999999999, 0.45039999999999997], "xyz": [5.0814128, 0.9573999999999999, 9.844324999999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.623, 0.9504], "xyz": [10.7224128, 0.9573999999999999, 6.993175000000001], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.123, 0.5496], "xyz": [6.200587199999999, 2.8722000000000003, 1.3806750000000005], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.37699999999999995, 0.04959999999999997], "xyz": [0.5595871999999995, 2.8722000000000003, 4.231825], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.5611, 0.6246], "xyz": [7.046737200000001, 0.9573999999999999, 6.2983475], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.24999999999999997, 0.9389, 0.12460000000000004], "xyz": [1.4057372000000004, 0.9573999999999999, 10.539152499999998], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.4388999999999999, 0.37539999999999996], "xyz": [4.235262799999999, 2.8722000000000003, 4.9266524999999985], "label": "S"}, {"species": [{"element": "S", "occu": 1.0}], "abc": [0.75, 0.061100000000000154, 0.8754], "xyz": [9.8762628, 2.8722000000000003, 0.6858475000000024], "label": "S"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Atsushi Kyono and Mitsuyoshi Kimata\",\n    title = \"  Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)$_2$S$_3$\",\n    journal = \" American Mineralogist\",\n    volume = \"89\",\n    year = \"2004\",\n    page_first = \"932\",\n    page_last = \"940\",\n    pages = \"932--940\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.098944"}}}, "tags": {"pearson": "oP20", "aflow": "A3B2_oP20_62_3c_2c", "strukturbericht": "D5_8", "mineral": "Stibnite"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.183100000000001, -3.781240118003617, -5.347052854437173e-16], [-2.183099999999999, 3.781240118003617, 2.6735264272185866e-16], [0.0, 0.0, -4.9536]], "a": 4.366200000000001, "b": 4.3662, "c": 4.9536, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 81.7822052281472}, "sites": [{"species": [{"element": "Se", "occu": 1.0}], "abc": [0.7746, 0.7746, 0.66667], "xyz": [-3.3820585199999997, 2.1176438207658928e-16, -3.302416512], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [1.0, 0.2254, 0.3333366666666666], "xyz": [-2.675170740000001, -2.928948595405602, -1.6512165120000002], "label": "Se"}, {"species": [{"element": "Se", "occu": 1.0}], "abc": [0.22540000000000004, 1.9287008415882214e-19, 3.3333333332441484e-06], "xyz": [-0.4920707400000003, -0.8522915225980154, -1.6511999999678734e-05], "label": "Se"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Paul Cherin and Phyllis Unger\",\n    title = \"  The crystal structure of trigonal selenium\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"6\",\n    year = \"1967\",\n    page_first = \"1589\",\n    page_last = \"1591\",\n    pages = \"1589--1591\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.106860"}}}, "tags": {"pearson": "hP3", "aflow": "A_hP3_152_a", "strukturbericht": "A8", "mineral": "alpha Selenium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.8609119308875566, -2.854785, 0.024866927941120984], [-2.860911930887557, 2.854785, 0.024866927941121334], [0.0, 0.0, -4.13651]], "a": 4.041686880081755, "b": 4.041686880081756, "c": 4.13651, "alpha": 90.35252087851715, "beta": 90.35252087851715, "gamma": 89.87499956924049, "volume": 67.56814083010696}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.4485000000000001, 0.44849999999999995, 0.09940000000000015], "xyz": [-2.5662380020061386, -4.465507319473261e-16, -0.388863459636815], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.4686, 0.9554, 0.6271], "xyz": [-4.073938589583881, 1.389709338, -2.5585949156118435], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.9554, 0.4685999999999999, 0.6271], "xyz": [-4.07393858958388, -1.3897093380000005, -2.558594915611844], "label": "O"}, {"species": [{"element": "Pb", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Pb"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.47699999999999987, 0.477, 0.5508000000000001], "xyz": [-2.7293099820667286, 3.2226660895418035e-16, -2.254666658744171], "label": "Zr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"B. Noheda and J. A. Gonzalo and L. E. Cross and R. Guo and S.-E. Park and D. E. Cox and G. Shirane\",\n    title = \"  Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr$_{0.52}$Ti$_{0.48}$O$_3$\",\n    journal = \" Physical Review B\",\n    volume = \"61\",\n    year = \"2000\",\n    page_first = \"8687\",\n    page_last = \"8695\",\n    pages = \"8687--8695\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.117466"}}}, "tags": {"pearson": "mC10", "aflow": "A3BC_mC10_8_ab_a_a", "strukturbericht": "None", "mineral": "Pb (Zr_0.50 Ti_0.48) O_3"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.957, 0.0, 2.4229636921130384e-16], [-2.4229636921130384e-16, 3.957, 2.4229636921130384e-16], [0.0, 0.0, 5.109]], "a": 3.957, "b": 3.957, "c": 5.109, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 79.995950541}, "sites": [{"species": [{"element": "N", "occu": 1.0}], "abc": [0.098, 0.098, 0.0], "xyz": [0.387786, 0.387786, 4.7490088365415553e-17], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.598, 0.402, 0.5], "xyz": [2.3662859999999997, 1.590714, 2.5545000000000004], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.402, 0.598, 0.5], "xyz": [1.5907139999999997, 2.3662859999999997, 2.5545000000000004], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.902, 0.902, 0.0], "xyz": [3.569214, 3.569214, 4.3710265005719213e-16], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. L. Mills and A. F. Schuch\",\n    title = \"  Crystal Structure of Gamma Nitrogen\",\n    journal = \" Physical Review Letters\",\n    volume = \"23\",\n    year = \"1969\",\n    page_first = \"1154\",\n    page_last = \"1156\",\n    pages = \"1154--1156\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.124964"}}}, "tags": {"pearson": "tP4", "aflow": "A_tP4_136_f", "strukturbericht": "None", "mineral": "gamma nitrogen"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.7481300000000006, -6.4919515933731375, -0.0], [3.748129999999999, -6.4919515933731375, -0.0], [-4.440892098500626e-16, -4.327967728915425, 6.894076666666667]], "a": 7.496260000000001, "b": 7.49626, "c": 8.139999861696014, "alpha": 62.58331923373104, "beta": 62.58331923373106, "gamma": 59.999999999999986, "volume": 335.5027025226405}, "sites": [{"species": [{"element": "Bi", "occu": 1.0}], "abc": [0.6666699999999999, 0.6666700000000001, 0.99999], "xyz": [-5.761496261413868e-16, -12.983903186746275, 6.894007725900001], "label": "Bi"}, {"species": [{"element": "Bi", "occu": 1.0}], "abc": [0.33332999999999924, 0.33333000000000046, 9.999999999732445e-06], "xyz": [3.989047368335718e-15, -4.327967728915422, 6.894076666482212e-05], "label": "Bi"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.9119999999999995, 0.245, 0.2640000000000001], "xyz": [-2.500002709999999, -8.65377147396639, 1.820036240000001], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.5789999999999995, 0.912, 0.2639999999999999], "xyz": [1.2481272900000002, -10.822083306153017, 1.8200362399999994], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.24499999999999944, 0.5790000000000004, 0.2639999999999998], "xyz": [1.2518754200000026, -6.491951593373136, 1.8200362399999985], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.08800000000000008, 0.7550000000000003, 0.7359999999999998], "xyz": [2.5000027099999995, -8.65809944169531, 5.074040426666665], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.4209999999999996, 0.08800000000000041, 0.736], "xyz": [-1.2481272899999976, -6.48978760950868, 5.0740404266666665], "label": "I"}, {"species": [{"element": "I", "occu": 1.0}], "abc": [0.7549999999999997, 0.42100000000000004, 0.7360000000000002], "xyz": [-1.2518754199999997, -10.819919322288563, 5.074040426666668], "label": "I"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"H. Br\\aekken\",\n    title = \"  IX. Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"67\",\n    page_last = \"72\",\n    pages = \"67--72\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.140594"}}}, "tags": {"pearson": "hR8", "aflow": "AB3_hR8_148_c_f", "strukturbericht": "D0_5", "mineral": "Bismuth triodide"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, -4.2597], [-2.6395000000000013, -4.5717481065780525, -6.464910452698877e-16], [-2.6394999999999986, 4.5717481065780525, 3.2324552263494387e-16]], "a": 4.2597, "b": 5.279000000000002, "c": 5.279, "alpha": 120.00000000000001, "beta": 90.0, "gamma": 90.0, "volume": 102.8046998872284}, "sites": [{"species": [{"element": "Co", "occu": 1.0}], "abc": [1.0, 0.5, 0.4999999999999999], "xyz": [-2.6394999999999995, -5.075660010709418e-16, -4.2597], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [1.0, 0.5, 1.0], "xyz": [-3.959249999999999, 2.2858740532890263, -4.2597], "label": "Co"}, {"species": [{"element": "Co", "occu": 1.0}], "abc": [1.060662855767045e-32, 1.0, 0.5000000000000001], "xyz": [-3.959250000000001, -2.285874053289026, -4.848682839524157e-16], "label": "Co"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.5, 0.6666699999999999, 0.33334], "xyz": [-2.6395263950000003, -1.5239007963656614, -2.1298500000000002], "label": "Sn"}, {"species": [{"element": "Sn", "occu": 1.0}], "abc": [0.5, 0.33333999999999997, 0.6666699999999999], "xyz": [-2.639526394999999, 1.523900796365662, -2.12985], "label": "Sn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"A.K. Larsson and M. Haeberlein and S. Lidin and U. Schwarz\",\n    title = \"  Single crystal structure refinement and high-pressure properties of CoSn\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"240\",\n    year = \"1996\",\n    page_first = \"79\",\n    page_last = \"84\",\n    pages = \"79--84\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.152157"}}}, "tags": {"pearson": "hP6", "aflow": "AB_hP6_191_f_ad", "strukturbericht": "B35", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.2519950000000006, -2.1685189508221967, -3.066503338596981e-16], [-1.2519949999999993, 2.1685189508221967, 1.5332516692984906e-16], [0.0, 0.0, -6.6612]], "a": 2.5039900000000004, "b": 2.50399, "c": 6.6612, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 36.16998139239856}, "sites": [{"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333999999999997, 0.75], "xyz": [-1.25200751995, -0.7228324218775627, -4.9959], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.2500000000000001], "xyz": [-1.2520075199499996, 0.7228324218775626, -1.6653000000000007], "label": "B"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333999999999997, 0.2500000000000001], "xyz": [-1.25200751995, -0.7228324218775627, -1.665300000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.33333999999999997, 0.6666699999999999, 0.75], "xyz": [-1.2520075199499996, 0.7228324218775626, -4.9959], "label": "N"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. S. Pease\",\n    title = \"  An X-ray study of boron nitride\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"356\",\n    page_last = \"361\",\n    pages = \"356--361\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.161230"}}}, "tags": {"pearson": "hP4", "aflow": "AB_hP4_194_c_d", "strukturbericht": "B_k", "mineral": "Boron Nitride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.51, -3.51, 0.0], [-3.51, 0.0, -3.51], [0.0, -3.51, -3.51]], "a": 4.963889603929563, "b": 4.963889603929563, "c": 4.963889603929563, "alpha": 59.99999999999999, "beta": 59.99999999999999, "gamma": 59.99999999999999, "volume": 86.48710199999998}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.4999999999999998, 0.5, 0.5], "xyz": [-3.509999999999999, -3.509999999999999, -3.51], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5000000000000002, 0.49999999999999994, 0.9999999999999998], "xyz": [-3.5100000000000007, -5.265, -5.264999999999999], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.5000000000000002, 9.680844287018146e-18, 0.49999999999999983], "xyz": [-1.7550000000000008, -3.5100000000000002, -1.7549999999999994], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [1.1102230246251565e-16, 0.49999999999999994, 0.5], "xyz": [-1.7550000000000001, -1.7550000000000003, -3.51], "label": "Cu"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.875, 0.875, 0.875], "xyz": [-6.1425, -6.1425, -6.1425], "label": "Mg"}, {"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.1250000000000001, 0.12499999999999997, 0.12500000000000003], "xyz": [-0.8775000000000003, -0.8775000000000004, -0.8775], "label": "Mg"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"James B. Friauf\",\n    title = \"  The Crystal Structures of Two Intermetallic Compounds\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"49\",\n    year = \"1927\",\n    page_first = \"3107\",\n    page_last = \"3114\",\n    pages = \"3107--3114\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.204583"}}}, "tags": {"pearson": "cF24", "aflow": "A2B_cF24_227_d_a", "strukturbericht": "C15", "mineral": "Cubic Laves"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[2.4370471303032327e-16, -3.98, -2.4370471303032327e-16], [-5.68, 0.0, -3.477996909578483e-16], [0.0, 0.0, -5.74]], "a": 3.98, "b": 5.68, "c": 5.74, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 129.76073599999998}, "sites": [{"species": [{"element": "C", "occu": 1.0}], "abc": [0.75, 0.75, 0.8501], "xyz": [-4.26, -2.985, -4.879574000000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.2500000000000001, 0.25, 0.14990000000000003], "xyz": [-1.42, -0.9950000000000004, -0.8604260000000004], "label": "C"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.75, 0.75, 0.37450000000000006], "xyz": [-4.26, -2.985, -2.149630000000001], "label": "N"}, {"species": [{"element": "N", "occu": 1.0}], "abc": [0.2500000000000001, 0.25, 0.6255], "xyz": [-1.42, -0.9950000000000004, -3.59037], "label": "N"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.75, 0.75, 0.5763], "xyz": [-4.26, -2.985, -3.3079620000000007], "label": "Cl"}, {"species": [{"element": "Cl", "occu": 1.0}], "abc": [0.2500000000000001, 0.25, 0.42369999999999997], "xyz": [-1.42, -0.9950000000000004, -2.432038], "label": "Cl"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"R. B. Heiart and G. B. Carpenter\",\n    title = \"  The crystal structure of cyanogen chloride\",\n    journal = \" Acta Crystallographica\",\n    volume = \"9\",\n    year = \"1956\",\n    page_first = \"889\",\n    page_last = \"895\",\n    pages = \"889--895\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.213152"}}}, "tags": {"pearson": "oP6", "aflow": "ABC_oP6_59_a_a_a", "strukturbericht": "None", "mineral": "Cyanogen Chloride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-3.3021, 3.3021, -2.9898], [3.3021, -3.3021, -2.9898], [-3.3020999999999994, -3.3021, 2.9897999999999993]], "a": 5.544964640103668, "b": 5.544964640103668, "c": 5.544964640103667, "alpha": 106.90153942466651, "beta": 106.90153942466651, "gamma": 114.74271066992485, "volume": 130.40149525207198}, "sites": [{"species": [{"element": "O", "occu": 1.0}], "abc": [0.8049, 0.7389, 0.9339999999999999], "xyz": [-3.302099999999999, -2.8662228, -1.8231800400000002], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.19510000000000005, 0.26110000000000033, 0.06600000000000007], "xyz": [7.282761838034447e-16, -0.43587720000000113, -1.166619960000001], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.19510000000000005, 0.6291000000000002, 0.43400000000000005], "xyz": [5.80136916283891e-16, -2.8662228000000005, -1.1666199600000007], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.8049, 0.37089999999999995, 0.5660000000000001], "xyz": [-3.3020999999999994, -0.4358772000000005, -1.8231800399999996], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.2611000000000001, 0.1951000000000003, 0.5660000000000002], "xyz": [-2.0869271999999994, -1.651050000000001, 0.3282800399999991], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.3709000000000001, 0.8049000000000002, 0.06600000000000016], "xyz": [1.2151727999999995, -1.6510500000000006, -3.3180800400000003], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.7388999999999999, 0.8049, 0.4339999999999999], "xyz": [-1.215172799999999, -1.65105, -3.31808004], "label": "O"}, {"species": [{"element": "O", "occu": 1.0}], "abc": [0.6291, 0.19510000000000002, 0.9339999999999999], "xyz": [-4.517272799999999, -1.65105, 0.32828003999999944], "label": "O"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.625, 0.37499999999999994, 0.75], "xyz": [-3.3021, -1.6510499999999997, -0.7474499999999998], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.375, 0.625, 0.24999999999999994], "xyz": [1.8330337248073644e-16, -1.6510499999999997, -2.24235], "label": "Si"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.875, 0.12500000000000008, 0.25000000000000006], "xyz": [-3.3020999999999994, 1.6510499999999995, -2.24235], "label": "Zr"}, {"species": [{"element": "Zr", "occu": 1.0}], "abc": [0.125, 0.875, 0.7500000000000001], "xyz": [7.748246488858975e-17, -4.95315, -0.74745], "label": "Zr"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Robert M. Hazen and Larry W. Finger\",\n    title = \"  Crystal structure and compressibility of zircon at high pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"64\",\n    year = \"1979\",\n    page_first = \"196\",\n    page_last = \"201\",\n    pages = \"196--201\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.230805"}}}, "tags": {"pearson": "tI24", "aflow": "A4BC_tI24_141_h_b_a", "strukturbericht": "None", "mineral": "Zircon"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.6357999999999993, -2.6358, 2.6357999999999997], [-2.6358, 2.6358, -2.6358], [2.6358, -2.6358, -2.6358]], "a": 4.565339518590046, "b": 4.565339518590047, "c": 4.565339518590047, "alpha": 109.47122063449069, "beta": 109.47122063449069, "gamma": 109.47122063449069, "volume": 73.248266698848}, "sites": [{"species": [{"element": "Li", "occu": 1.0}], "abc": [0.9019999999999999, 0.9019999999999999, 0.902], "xyz": [-2.3774915999999986, -2.3774916000000004, -2.377491600000001], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [1.0, 0.5, 0.5980000000000001], "xyz": [-2.377491599999999, -2.8941084000000004, -0.2583084000000007], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.4999999999999999, 0.598, 8.740819662607226e-17], "xyz": [-2.894108399999999, 0.25830839999999994, -0.2583084000000006], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.598, 0.9999999999999999, 0.5], "xyz": [-2.8941083999999995, -0.2583084000000002, -2.3774916], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.4019999999999998, 0.4019999999999998, 0.4019999999999999], "xyz": [-1.059591599999999, -1.0595915999999999, -1.0595915999999999], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [1.0, 0.5, 0.09800000000000005], "xyz": [-3.6953915999999993, -1.5762084000000003, 1.0595915999999994], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.4999999999999999, 0.09800000000000006, 2.7933723245906583e-16], "xyz": [-1.576208399999999, -1.0595916000000003, 1.0595915999999987], "label": "Li"}, {"species": [{"element": "Li", "occu": 1.0}], "abc": [0.09799999999999986, 0.9999999999999999, 0.5000000000000002], "xyz": [-1.5762083999999987, 1.0595915999999996, -3.695391600000001], "label": "Li"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"M. Hanfland and K. Syassen and N. E. Christensen and D. L. Novikov\",\n    title = \"  New high-pressure phases of lithium\",\n    journal = \" Nature\",\n    volume = \"408\",\n    year = \"2000\",\n    page_first = \"174\",\n    page_last = \"178\",\n    pages = \"174--178\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.248843"}}}, "tags": {"pearson": "cI16", "aflow": "A_cI16_220_c", "strukturbericht": "None", "mineral": "High pressure (38.9 GPa) phase of lithium"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.315, 0.0, 3.866822268307768e-16], [-3.866822268307768e-16, 6.315, 3.866822268307768e-16], [0.0, 0.0, 6.315]], "a": 6.315, "b": 6.315, "c": 6.315, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 251.83730587500006}, "sites": [{"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.06361, 0.06361, 0.06361], "xyz": [0.40169715, 0.40169715, 0.40169715000000006], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.5636099999999999, 0.43639, 0.9363900000000001], "xyz": [3.5591971499999997, 2.7558028500000002, 5.913302850000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.9363900000000001, 0.5636099999999999, 0.43639], "xyz": [5.913302850000001, 3.5591971499999997, 2.7558028500000007], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.43639, 0.9363900000000001, 0.5636099999999999], "xyz": [2.75580285, 5.913302850000001, 3.5591971500000006], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.6863900000000001, 0.6863900000000001, 0.6863900000000001], "xyz": [4.334552850000001, 4.334552850000001, 4.3345528500000015], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.18639, 0.8136099999999999, 0.31361], "xyz": [1.17705285, 5.13794715, 1.9804471500000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.31361, 0.18639, 0.8136099999999999], "xyz": [1.98044715, 1.1770528500000002, 5.1379471500000005], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.8136099999999999, 0.31361, 0.18639], "xyz": [5.13794715, 1.98044715, 1.1770528500000006], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.125, 0.20224, 0.45224], "xyz": [0.7893749999999999, 1.2771456, 2.8558956], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.625, 0.29776, 0.54776], "xyz": [3.9468750000000004, 1.8803544000000003, 3.4591044000000006], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.875, 0.70224, 0.047760000000000025], "xyz": [5.525625000000001, 4.4346456000000005, 0.30160440000000077], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.375, 0.79776, 0.95224], "xyz": [2.3681249999999996, 5.0378544000000005, 6.013395600000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.20224, 0.45224, 0.125], "xyz": [1.2771455999999999, 2.8558956, 0.7893750000000003], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.70224, 0.047760000000000025, 0.875], "xyz": [4.4346456000000005, 0.30160440000000016, 5.525625000000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.79776, 0.95224, 0.375], "xyz": [5.0378544000000005, 6.0133956, 2.368125000000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.29776, 0.54776, 0.625], "xyz": [1.8803544, 3.4591044, 3.9468750000000004], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.45224, 0.125, 0.20224], "xyz": [2.8558956, 0.789375, 1.2771456000000003], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.95224, 0.375, 0.79776], "xyz": [6.0133956, 2.368125, 5.037854400000001], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.54776, 0.625, 0.29776], "xyz": [3.4591043999999997, 3.9468750000000004, 1.8803544000000008], "label": "Mn"}, {"species": [{"element": "Mn", "occu": 1.0}], "abc": [0.047760000000000025, 0.875, 0.70224], "xyz": [0.30160439999999983, 5.525625000000001, 4.4346456000000005], "label": "Mn"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Clara Brink Shoemaker and David P. Shoemaker and Ted E. Hopkins and Somrat Yindepit\",\n    title = \"  Refinement of the structure of $\\beta$-manganese and of a related phase in the Mn-Ni-Si system\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"34\",\n    year = \"1978\",\n    page_first = \"3573\",\n    page_last = \"3576\",\n    pages = \"3573--3576\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.267589"}}}, "tags": {"pearson": "cP20", "aflow": "A_cP20_213_cd", "strukturbericht": "A13", "mineral": "beta"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[6.471, 0.0, 3.9623447186412616e-16], [-5.053505016681553e-16, 8.253, 5.053505016681553e-16], [0.0, 0.0, 8.526]], "a": 6.471, "b": 8.253, "c": 8.526, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 455.332419738}, "sites": [{"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.136, 0.072, 0.108], "xyz": [0.8800560000000001, 0.594216, 0.9208080000000001], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.636, 0.428, 0.892], "xyz": [4.115556, 3.5322839999999998, 7.605192000000001], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.864, 0.572, 0.392], "xyz": [5.590944, 4.7207159999999995, 3.3421920000000007], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.364, 0.928, 0.608], "xyz": [2.3554439999999994, 7.658784000000001, 5.183808], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.864, 0.928, 0.892], "xyz": [5.5909439999999995, 7.658784000000001, 7.605192000000001], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.364, 0.572, 0.108], "xyz": [2.3554439999999994, 4.7207159999999995, 0.9208080000000004], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.136, 0.428, 0.608], "xyz": [0.8800559999999998, 3.5322839999999998, 5.183808], "label": "Cd"}, {"species": [{"element": "Cd", "occu": 1.0}], "abc": [0.636, 0.072, 0.392], "xyz": [4.115556, 0.594216, 3.3421920000000003], "label": "Cd"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.456, 0.119, 0.872], "xyz": [2.9507760000000003, 0.982107, 7.434672], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.956, 0.381, 0.128], "xyz": [6.186275999999999, 3.144393, 1.0913280000000005], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.544, 0.619, 0.628], "xyz": [3.520224, 5.108607, 5.354328000000001], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.043999999999999984, 0.881, 0.3719999999999999], "xyz": [0.2847239999999995, 7.270893, 3.1716719999999996], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.544, 0.881, 0.128], "xyz": [3.520224, 7.270893, 1.0913280000000007], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.043999999999999984, 0.619, 0.872], "xyz": [0.2847239999999996, 5.108607, 7.434672], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.456, 0.381, 0.3719999999999999], "xyz": [2.9507760000000003, 3.144393, 3.171671999999999], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.956, 0.119, 0.628], "xyz": [6.186275999999999, 0.982107, 5.354328000000001], "label": "Sb"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Karl Erik Almin\",\n    title = \"  The Crystal Structure of CdSb and ZnSb\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"2\",\n    year = \"1948\",\n    page_first = \"400\",\n    page_last = \"407\",\n    pages = \"400--407\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.278496"}}}, "tags": {"pearson": "oP16", "aflow": "AB_oP16_61_c_c", "strukturbericht": "B_e", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[3.34916, -0.0, -0.0], [-2.0507690369161748e-16, 3.34916, 2.0507690369161748e-16], [-1.6745799999999997, -1.67458, 3.252325]], "a": 3.34916, "b": 3.34916, "c": 4.023189562825122, "alpha": 114.59692164970937, "beta": 114.59692164970937, "gamma": 90.0, "volume": 36.48091552224052}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.8189999999999997, 0.8189999999999998, 0.6379999999999997], "xyz": [1.67458, 1.6745799999999997, 2.0749833499999992], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.181, 0.18100000000000002, 0.36200000000000004], "xyz": [-5.3194524340938176e-17, -2.2552368861283865e-17, 1.1773416500000002], "label": "Si"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"L. L. Boyer and Efthimios Kaxiras and J. L. Feldman and J. Q. Broughton and M. J. Mehl\",\n    title = \"  New low-energy crystal structure for silicon\",\n    journal = \" Physical Review Letters\",\n    volume = \"67\",\n    year = \"1991\",\n    page_first = \"715\",\n    page_last = \"718\",\n    pages = \"715--718\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.289263"}}}, "tags": {"pearson": "tI4", "aflow": "A_tI4_139_e", "strukturbericht": "None", "mineral": "BCT5"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.8797500000000005, -3.255822505527598, -0.0], [1.8797499999999991, -3.2558225055275978, -0.0], [-4.440892098500626e-16, -2.1705483370183987, 3.4857666666666667]], "a": 3.7595000000000014, "b": 3.7595000000000005, "c": 4.106318221689325, "alpha": 62.75668586099982, "beta": 62.756685860999816, "gamma": 59.999999999999986, "volume": 42.666706715659515}, "sites": [{"species": [{"element": "As", "occu": 1.0}], "abc": [0.7724600000000001, 0.7724600000000001, 0.6826199999999996], "xyz": [-1.2606239963020015e-15, -6.5116450110551956, 2.3794540419999985], "label": "As"}, {"species": [{"element": "As", "occu": 1.0}], "abc": [0.22754000000000074, 0.2275400000000003, 0.31737999999999955], "xyz": [-1.2907795365890707e-15, -2.1705483370184013, 1.106312624666665], "label": "As"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"D. Schiferl and C. S. Barrett\",\n    title = \"  The crystal structure of arsenic at 4.2, 78 and 299 K\",\n    journal = \" Journal of Applied Crystallography\",\n    volume = \"2\",\n    year = \"1969\",\n    page_first = \"30\",\n    page_last = \"36\",\n    pages = \"30--36\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.302174"}}}, "tags": {"pearson": "hR2", "aflow": "A_hR2_166_c", "strukturbericht": "A7", "mineral": "alpha As"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5402550000000006, -2.6677999166120014, -3.772536711241413e-16], [-1.5402549999999993, 2.6677999166120014, 1.8862683556207064e-16], [0.0, 0.0, -10.0848]], "a": 3.0805100000000007, "b": 3.08051, "c": 10.0848, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 82.87874524165554}, "sites": [{"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -5.0424], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.6666699999999999, 0.3333399999999999, 0.75018], "xyz": [-1.5402704025499998, -0.8892577462042783, -7.565415263999999], "label": "Si"}, {"species": [{"element": "Si", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.25018000000000007], "xyz": [-1.5402704025499991, 0.8892577462042784, -2.5230152640000005], "label": "Si"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.81216], "xyz": [0.0, 0.0, -8.190471168], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.0, 0.0, 0.31216], "xyz": [0.0, 0.0, -3.148071168], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.6666699999999999, 0.3333399999999999, 0.5632900000000001], "xyz": [-1.5402704025499998, -0.8892577462042783, -5.680666992000001], "label": "C"}, {"species": [{"element": "C", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.06329000000000007], "xyz": [-1.5402704025499991, 0.8892577462042784, -0.6382669920000007], "label": "C"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = {A. Bauer and P. Reischauer and J. Kr\\\"{a}usslich and N. Schell and W. Matz and K. Goetz},\n    title = \"  Structure refinement of the silicon carbide polytypes 4H and 6H: unambiguous determination of the refinement parameters\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"57\",\n    year = \"2001\",\n    page_first = \"60\",\n    page_last = \"67\",\n    pages = \"60--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.313448"}}}, "tags": {"pearson": "hP8", "aflow": "AB_hP8_186_ab_ab", "strukturbericht": "B5", "mineral": "Moissanite-4H"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-1.5221800000000008, -2.6364930982651944, -3.7282657294522364e-16], [-1.5221799999999994, 2.6364930982651944, 1.8641328647261182e-16], [0.0, 0.0, -6.71248]], "a": 3.044360000000001, "b": 3.0443600000000006, "c": 6.71248, "alpha": 90.0, "beta": 90.0, "gamma": 120.00000000000001, "volume": 53.87727855977737}, "sites": [{"species": [{"element": "Mg", "occu": 1.0}], "abc": [0.0, 0.0, 0.5], "xyz": [0.0, 0.0, -3.35624], "label": "Mg"}, {"species": [{"element": "Al", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Al"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333999999999997, 0.7586999999999999], "xyz": [-1.5221952217999999, -0.878822244444737, -5.092758576], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.7586999999999999], "xyz": [-1.5221952217999994, 0.8788222444447373, -5.092758576], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.33333999999999986, 0.6666699999999999, 0.24129999999999996], "xyz": [-1.5221952217999994, 0.8788222444447373, -1.6197214239999997], "label": "B"}, {"species": [{"element": "B", "occu": 1.0}], "abc": [0.6666699999999999, 0.33333, 0.24129999999999996], "xyz": [-1.52218, -0.8788486093757195, -1.619721424], "label": "B"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"Serena Margadonna and Kosmas Prassides and Ioannis Arvanitidis and Michael Pissas and Georgios Papavassiliou and Andrew N. Fitch\",\n    title = \"  Crystal structure of the Mg$_{1-x}$Al$_x$B$_2$ superconductors near $x \\approx 0.5$\",\n    journal = \" Physical Review B\",\n    volume = \"66\",\n    year = \"2002\",\n    page_first = \"014518\",\n    page_last = \"014518\",\n    pages = \"014518--014518\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.326979"}}}, "tags": {"pearson": "hP6", "aflow": "AB4C_hP6_191_a_h_b", "strukturbericht": "None", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[4.0006, 0.0, 2.449660992334451e-16], [-2.449660992334451e-16, 4.0006, 2.449660992334451e-16], [0.0, 0.0, 6.1043]], "a": 4.0006, "b": 4.0006, "c": 6.1043, "alpha": 90.0, "beta": 90.0, "gamma": 90.0, "volume": 97.69810283754803}, "sites": [{"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.25, 0.0], "xyz": [3.0004500000000003, 1.00015, 2.449660992334451e-16], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.75, 0.0], "xyz": [1.0001499999999999, 3.0004500000000003, 2.449660992334451e-16], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.25, 0.25, 0.27], "xyz": [1.00015, 1.00015, 1.6481610000000002], "label": "Cu"}, {"species": [{"element": "Cu", "occu": 1.0}], "abc": [0.75, 0.75, 0.73], "xyz": [3.0004500000000003, 3.0004500000000003, 4.456139], "label": "Cu"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.25, 0.25, 0.7], "xyz": [1.00015, 1.00015, 4.27301], "label": "Sb"}, {"species": [{"element": "Sb", "occu": 1.0}], "abc": [0.75, 0.75, 0.30000000000000004], "xyz": [3.0004500000000003, 3.0004500000000003, 1.8312900000000008], "label": "Sb"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"W. B. Pearson\",\n    title = \"  The Cu$_2$Sb and related structures\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"171\",\n    year = \"1985\",\n    page_first = \"23\",\n    page_last = \"39\",\n    pages = \"23--39\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.337757"}}}, "tags": {"pearson": "tP6", "aflow": "A2B_tP6_129_ac_c", "strukturbericht": "C38", "mineral": ""}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[0.0, 0.0, 3.772], [-5.082, 5.082, 1.886], [-5.081999999999999, -5.082, 1.8859999999999992]], "a": 3.772, "b": 7.430373072733293, "c": 7.430373072733292, "alpha": 86.3060954640227, "beta": 75.2961431175098, "gamma": 75.29614311750977, "volume": 194.83680585599996}, "sites": [{"species": [{"element": "Te", "occu": 1.0}], "abc": [0.27970000000000006, 0.6614, 0.7791999999999999], "xyz": [-7.321129199999998, -0.5986595999999997, 3.7719999999999994], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.7202999999999999, 0.3385999999999998, 0.2208000000000002], "xyz": [-2.8428707999999996, 0.598659599999998, 3.7719999999999994], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.05889999999999995, 0.22080000000000008, 0.6614], "xyz": [-4.4833403999999994, -2.2391291999999994, 1.8859999999999995], "label": "Te"}, {"species": [{"element": "Te", "occu": 1.0}], "abc": [0.9411, 0.7791999999999999, 0.3386], "xyz": [-5.6806595999999985, 2.239129199999999, 5.6579999999999995], "label": "Te"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.3752, 0.31039999999999995, 0.9391999999999999], "xyz": [-6.350467199999998, -3.1955616, 3.771999999999999], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.6248, 0.6896, 0.06079999999999996], "xyz": [-3.8135327999999995, 3.1955616, 3.772], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.3143999999999999, 0.060799999999999944, 0.3104000000000001], "xyz": [-1.8864384, -1.2684672000000008, 1.8859999999999992], "label": "Ti"}, {"species": [{"element": "Ti", "occu": 1.0}], "abc": [0.6856, 0.9391999999999999, 0.6895999999999999], "xyz": [-8.277561599999999, 1.2684672, 5.657999999999999], "label": "Ti"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"F. Gr\\onvold and A. Kjekshus and F. Raaum\",\n    title = \"  The crystal structure of Ti$_5$Te$_4$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"930\",\n    page_last = \"934\",\n    pages = \"930--934\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.353613"}}}, "tags": {"pearson": "tI18", "aflow": "A4B5_tI18_87_h_ah", "strukturbericht": "None", "mineral": "Titanium telluride"}}, {"snl": {"@module": "pymatgen.util.provenance", "@class": "StructureNL", "charge": null, "lattice": {"matrix": [[-2.300099999999999, -2.3001, 2.4731499999999995], [-2.3001, 2.3001, -2.47315], [2.3001, -2.3001, -2.47315]], "a": 4.086244111956601, "b": 4.086244111956602, "c": 4.086244111956602, "alpha": 105.50806729351963, "beta": 111.48840768130603, "gamma": 111.48840768130606, "volume": 52.33640469492599}, "sites": [{"species": [{"element": "In", "occu": 1.0}], "abc": [0.0, 0.0, 0.0], "xyz": [0.0, 0.0, 0.0], "label": "In"}], "about": {"authors": [{"name": "AFLOW Library of Crystallographic Prototypes", "email": ""}], "projects": [], "references": "@article{reference0,\n    author = \"V. T. Deshpande and R. R. Pawar\",\n    title = \"  Anisotropic Thermal Expansion of Indium\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"415\",\n    page_last = \"416\",\n    pages = \"415--416\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n", "remarks": ["Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."], "history": [], "created_at": {"@module": "datetime", "@class": "datetime", "string": "2018-01-17 19:44:15.363933"}}}, "tags": {"pearson": "tI2", "aflow": "A_tI2_139_a", "strukturbericht": "A6", "mineral": "Indium"}}]
+[
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.0725000000000007,
+                        -3.5896752986864984,
+                        -5.076160982465778e-16
+                    ],
+                    [
+                        -2.072499999999999,
+                        3.5896752986864984,
+                        2.538080491232889e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -9.496
+                    ]
+                ],
+                "a": 4.1450000000000005,
+                "b": 4.145,
+                "c": 9.496,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 141.29292225757536
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2802000000000002,
+                        0.2801999999999999,
+                        0.33333
+                    ],
+                    "xyz": [
+                        -1.1614290000000003,
+                        -1.1019124286649907e-15,
+                        -3.1653016800000002
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999999,
+                        0.7198000000000001,
+                        0.6666633333333334
+                    ],
+                    "xyz": [
+                        -3.5642854999999996,
+                        -1.005827018691956,
+                        -6.3306350133333344
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7198,
+                        1.9537414457130542e-18,
+                        0.9999966666666666
+                    ],
+                    "xyz": [
+                        -1.4917855000000004,
+                        -2.5838482799945415,
+                        -9.495968346666666
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5111000000000001,
+                        0.5110999999999999,
+                        0.83333
+                    ],
+                    "xyz": [
+                        -2.1185094999999996,
+                        -8.4113601217869895e-16,
+                        -7.913301680000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999999,
+                        0.4889000000000001,
+                        0.16666333333333339
+                    ],
+                    "xyz": [
+                        -3.08574525,
+                        -1.8346830451586684,
+                        -1.5826350133333342
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4889,
+                        1.0,
+                        0.49999666666666664
+                    ],
+                    "xyz": [
+                        -3.0857452499999996,
+                        1.8346830451586693,
+                        -4.747968346666667
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Auvray and F. Genet\",\n    title = \"  Affinement de la structure cristalline du cinabre $\\alpha$-HgS\",\n    journal = \" Bulletin de la Societe Francaise de Mineralogie et de Cristallographie\",\n    volume = \"96\",\n    year = \"1973\",\n    page_first = \"218\",\n    page_last = \"219\",\n    pages = \"218--219\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.074386"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB_hP6_154_a_b",
+            "strukturbericht": "B9",
+            "mineral": "Cinnabar"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.2064,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -1.9633537483930366e-16,
+                        3.2064,
+                        1.9633537483930366e-16
+                    ],
+                    [
+                        -1.6031999999999997,
+                        -1.6032,
+                        3.9239
+                    ]
+                ],
+                "a": 3.2064,
+                "b": 3.2064,
+                "c": 4.531830942345489,
+                "alpha": 110.71773016459983,
+                "beta": 110.71773016459983,
+                "gamma": 90.0,
+                "volume": 40.341619666944005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33529999999999993,
+                        0.33529999999999993,
+                        0.6705999999999999
+                    ],
+                    "xyz": [
+                        1.117631143188191e-16,
+                        -3.7139997743906866e-17,
+                        2.6313673399999997
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6647000000000001,
+                        0.6647000000000001,
+                        0.32940000000000014
+                    ],
+                    "xyz": [
+                        1.6031999999999997,
+                        1.6031999999999997,
+                        1.2925326600000007
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Y. Harada and M. Morinaga and D. Saso and M. Takata and M. Sakata\",\n    title = \"  Refinement of crystal structure in MoSi$_2$\",\n    journal = \" Intermetallics\",\n    volume = \"6\",\n    year = \"1998\",\n    page_first = \"523\",\n    page_last = \"527\",\n    pages = \"523--527\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.091941"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI6",
+            "aflow": "AB2_tI6_139_a_e",
+            "strukturbericht": "C11_b",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.74,
+                        0.0,
+                        3.514736313552904e-16
+                    ],
+                    [
+                        -3.514736313552904e-16,
+                        5.74,
+                        3.514736313552904e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.74
+                    ]
+                ],
+                "a": 5.74,
+                "b": 5.74,
+                "c": 5.74,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 189.119224
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.87,
+                        0.0,
+                        1.757368156776452e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        2.87
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.757368156776452e-16,
+                        2.87,
+                        1.757368156776452e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.245,
+                        0.245
+                    ],
+                    "xyz": [
+                        1.4063,
+                        1.4063,
+                        1.4063
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.755,
+                        0.755
+                    ],
+                    "xyz": [
+                        1.4062999999999999,
+                        4.3337,
+                        4.3337
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.245,
+                        0.755
+                    ],
+                    "xyz": [
+                        4.3337,
+                        1.4063,
+                        4.3337
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.755,
+                        0.245
+                    ],
+                    "xyz": [
+                        4.3337,
+                        4.3337,
+                        1.4063000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.755,
+                        0.755
+                    ],
+                    "xyz": [
+                        4.3337,
+                        4.3337,
+                        4.3337
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.245,
+                        0.245
+                    ],
+                    "xyz": [
+                        4.3337,
+                        1.4063,
+                        1.4063000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.755,
+                        0.245
+                    ],
+                    "xyz": [
+                        1.4062999999999999,
+                        4.3337,
+                        1.4063000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.245,
+                        0.755
+                    ],
+                    "xyz": [
+                        1.4063,
+                        1.4063,
+                        4.3337
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.757368156776452e-16,
+                        2.87,
+                        2.87
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.87,
+                        2.87,
+                        3.514736313552904e-16
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.87,
+                        0.0,
+                        2.87
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.87,
+                        2.87,
+                        2.8700000000000006
+                    ],
+                    "label": "Mo"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cP16 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.118643"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP16",
+            "aflow": "AB11CD3_cP16_221_a_dg_b_c",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        2.635
+                    ],
+                    [
+                        -2.46,
+                        2.395,
+                        1.3175
+                    ],
+                    [
+                        -2.4599999999999995,
+                        -2.395,
+                        1.3174999999999997
+                    ]
+                ],
+                "a": 2.635,
+                "b": 3.6774218210588785,
+                "c": 3.6774218210588785,
+                "alpha": 81.27507147249617,
+                "beta": 69.00617672446863,
+                "gamma": 69.00617672446863,
+                "volume": 31.049258999999992
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42500000000000027,
+                        0.4999999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.4599999999999995,
+                        -2.220446049250313e-16,
+                        2.4373750000000003
+                    ],
+                    "label": "Ga"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Samuel T. Weir and Yogesh K. Vohra and Craig A. Vanderborgh and Arthur L. Ruoff\",\n    title = \"  Structural phase transitions in GaAs to 108 GPa\",\n    journal = \" Physical Review B\",\n    volume = \"39\",\n    year = \"1989\",\n    page_first = \"1280\",\n    page_last = \"1285\",\n    pages = \"1280--1285\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.128544"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oI4",
+            "aflow": "AB_oI4_44_a_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.100528604728859,
+                        0.0,
+                        0.14675956956230699
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.76
+                    ],
+                    [
+                        4.600385700997032e-16,
+                        -7.513,
+                        -4.600385700997032e-16
+                    ]
+                ],
+                "a": 3.1039999999999996,
+                "b": 4.76,
+                "c": 7.513,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 92.71,
+                "volume": 110.8807318988809
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.52,
+                        0.77
+                    ],
+                    "xyz": [
+                        -2.325396453546644,
+                        -5.78501,
+                        -2.36513032282827
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.48,
+                        0.27
+                    ],
+                    "xyz": [
+                        -0.775132151182215,
+                        -2.0285100000000003,
+                        -2.248110107609423
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.52,
+                        0.98,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.6122748744590067,
+                        0.0,
+                        -4.5884850238276
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.48,
+                        0.019999999999999907,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.4882537302698522,
+                        -3.7565,
+                        -0.024755406610092425
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Katsutoshi Aoki and Osamu Shimomura and Shigeru Minomura\",\n    title = \"  Crystal Structure of the High-Pressure Phase of Tellurium\",\n    journal = \" Journal of the Physical Society of Japan\",\n    volume = \"48\",\n    year = \"1980\",\n    page_first = \"551\",\n    page_last = \"556\",\n    pages = \"551--556\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.134632"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP4",
+            "aflow": "A_mP4_4_2a",
+            "strukturbericht": "None",
+            "mineral": "High Pressure (4-7GPa) Tellurium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.2615,
+                        -3.8305,
+                        -3.7302741502028373e-16
+                    ],
+                    [
+                        -2.2615000000000003,
+                        3.8305,
+                        9.607354139310985e-17
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.524
+                    ]
+                ],
+                "a": 4.448270731419121,
+                "b": 4.448270731419121,
+                "c": 4.524,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 118.88539872839286,
+                "volume": 78.37989018599998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8451,
+                        0.15490000000000004,
+                        0.919
+                    ],
+                    "xyz": [
+                        -2.2615,
+                        -2.6438110999999997,
+                        -4.1575560000000005
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15490000000000004,
+                        0.8451,
+                        0.08099999999999996
+                    ],
+                    "xyz": [
+                        -2.2615000000000003,
+                        2.6438110999999997,
+                        -0.3664439999999998
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34509999999999996,
+                        0.6549,
+                        0.581
+                    ],
+                    "xyz": [
+                        -2.2615000000000003,
+                        1.1866889,
+                        -2.628444
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6549,
+                        0.34509999999999996,
+                        0.41900000000000004
+                    ],
+                    "xyz": [
+                        -2.2615,
+                        -1.1866889,
+                        -1.8955560000000005
+                    ],
+                    "label": "Ga"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Brahama D. Sharma and Jerry Donohue\",\n    title = \"  A refinement of the crystal structure of gallium\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"117\",\n    year = \"1962\",\n    page_first = \"293\",\n    page_last = \"300\",\n    pages = \"293--300\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.144129"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "A_oC8_64_f",
+            "strukturbericht": "A11",
+            "mineral": "alpha"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.765,
+                        0.0,
+                        0.0
+                    ],
+                    [
+                        -3.5300443985422453e-16,
+                        5.765,
+                        3.5300443985422453e-16
+                    ],
+                    [
+                        2.8825,
+                        -2.8825,
+                        -4.721
+                    ]
+                ],
+                "a": 5.765,
+                "b": 5.765,
+                "c": 6.237423626786945,
+                "alpha": 117.52463212738073,
+                "beta": 117.52463212738073,
+                "gamma": 90.0,
+                "volume": 156.903497225
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8750000000000001,
+                        0.625,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        -2.8825000000000003,
+                        1.4412499999999997,
+                        -3.5407500000000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500000000000033,
+                        0.3750000000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.9984014443252818e-15,
+                        1.4412500000000006,
+                        -1.1802499999999998
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000003,
+                        0.5000000000000002,
+                        2.220446049250313e-16
+                    ],
+                    "xyz": [
+                        -2.882500000000001,
+                        2.8825000000000007,
+                        -8.717703599239605e-16
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        2.220446049250313e-16,
+                        2.220446049250313e-16
+                    ],
+                    "xyz": [
+                        -2.8825000000000007,
+                        6.400435736964027e-16,
+                        -1.0482725798510728e-15
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.0,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -1.4412500000000006,
+                        -1.4412500000000006,
+                        -2.360500000000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.438528826486723e-17,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.4412499999999995,
+                        4.3237499999999995,
+                        -2.3604999999999996
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7411000000000001,
+                        0.7689,
+                        0.48219999999999985
+                    ],
+                    "xyz": [
+                        -2.8825000000000007,
+                        3.042767,
+                        -2.276466199999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25890000000000046,
+                        0.2311000000000003,
+                        0.5178000000000003
+                    ],
+                    "xyz": [
+                        -1.8968862036672363e-15,
+                        -0.16026699999999894,
+                        -2.444533800000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25890000000000035,
+                        0.7867000000000002,
+                        0.5178000000000003
+                    ],
+                    "xyz": [
+                        -1.4527969938171737e-15,
+                        3.042767,
+                        -2.444533800000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7411000000000001,
+                        0.21330000000000016,
+                        0.4822000000000001
+                    ],
+                    "xyz": [
+                        -2.8825000000000003,
+                        -0.16026699999999924,
+                        -2.2764662
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2867000000000004,
+                        0.7589000000000001,
+                        0.01780000000000015
+                    ],
+                    "xyz": [
+                        -1.601517000000002,
+                        4.32375,
+                        -0.08403380000000044
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26890000000000025,
+                        0.24109999999999987,
+                        0.9822
+                    ],
+                    "xyz": [
+                        1.2809829999999982,
+                        -1.4412500000000004,
+                        -4.6369662
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7132999999999999,
+                        0.24109999999999998,
+                        0.9821999999999997
+                    ],
+                    "xyz": [
+                        -1.280983,
+                        -1.4412499999999995,
+                        -4.636966199999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7311000000000003,
+                        0.7589000000000002,
+                        0.01780000000000037
+                    ],
+                    "xyz": [
+                        -4.163483,
+                        4.32375,
+                        -0.08403380000000149
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"D. Jarosch\",\n    title = \"  Crystal structure refinement and reflectance measurements of hausmannite, Mn$_3$O$_4$\",\n    journal = \" Mineralogy and Petrology\",\n    volume = \"37\",\n    year = \"1987\",\n    page_first = \"15\",\n    page_last = \"23\",\n    pages = \"15--23\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.163370"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI28",
+            "aflow": "A3B4_tI28_141_ad_h",
+            "strukturbericht": "None",
+            "mineral": "Hausmannite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        5.4043
+                    ],
+                    [
+                        5.4224,
+                        -0.0,
+                        3.320262401848304e-16
+                    ],
+                    [
+                        -4.684886330138199e-16,
+                        7.651,
+                        4.684886330138199e-16
+                    ]
+                ],
+                "a": 5.4043,
+                "b": 5.4224,
+                "c": 7.651,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 224.20701812432
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9916,
+                        0.4877,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.64450448,
+                        1.91275,
+                        5.358903880000001
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5084,
+                        0.9877,
+                        0.25
+                    ],
+                    "xyz": [
+                        5.35570448,
+                        1.91275,
+                        2.7475461200000004
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0084,
+                        0.5123,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.777895519999999,
+                        5.73825,
+                        0.045396120000000525
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4915999999999999,
+                        0.012299999999999976,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.06669551999999952,
+                        5.73825,
+                        2.65675388
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.49999999999999994,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.711199999999999,
+                        3.8255,
+                        2.7021500000000005
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        1.730897694946506e-33,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.3424431650690996e-16,
+                        3.8255,
+                        5.4043
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.7112,
+                        0.0,
+                        2.7021499999999996
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0586,
+                        0.0313,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.1697211199999999,
+                        1.91275,
+                        0.3166919800000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4414,
+                        0.5313,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.88092112,
+                        1.91275,
+                        2.38545802
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9414,
+                        0.9687,
+                        0.75
+                    ],
+                    "xyz": [
+                        5.2526788799999995,
+                        5.73825,
+                        5.08760802
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5586,
+                        0.46869999999999995,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.541478879999999,
+                        5.73825,
+                        3.0188419800000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.213,
+                        0.288,
+                        0.537
+                    ],
+                    "xyz": [
+                        1.5616511999999996,
+                        4.108587,
+                        1.1511159000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28700000000000003,
+                        0.7879999999999999,
+                        0.963
+                    ],
+                    "xyz": [
+                        4.272851199999998,
+                        7.367913,
+                        1.551034100000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7869999999999999,
+                        0.712,
+                        0.03699999999999992
+                    ],
+                    "xyz": [
+                        3.8607487999999996,
+                        0.28308699999999937,
+                        4.2531840999999995
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.713,
+                        0.212,
+                        0.46299999999999997
+                    ],
+                    "xyz": [
+                        1.1495487999999996,
+                        3.542413,
+                        3.8532659
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7869999999999999,
+                        0.712,
+                        0.46299999999999997
+                    ],
+                    "xyz": [
+                        3.8607487999999996,
+                        3.542413,
+                        4.2531840999999995
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7129999999999999,
+                        0.21200000000000002,
+                        0.03699999999999992
+                    ],
+                    "xyz": [
+                        1.1495488,
+                        0.28308699999999937,
+                        3.8532658999999994
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.213,
+                        0.2879999999999999,
+                        0.963
+                    ],
+                    "xyz": [
+                        1.5616511999999991,
+                        7.367913,
+                        1.1511159000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28700000000000003,
+                        0.788,
+                        0.537
+                    ],
+                    "xyz": [
+                        4.2728512,
+                        4.108587,
+                        1.5510341000000007
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Takamitsu Yamanaka and Noriyuki Hirai and Yutaka Komatsu\",\n    title = \"  Structure change of Ca$_{1-x}$Sr$_x$TiO$_3$ perovskite with composition and pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"87\",\n    year = \"2002\",\n    page_first = \"1183\",\n    page_last = \"1189\",\n    pages = \"1183--1189\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.177818"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP20",
+            "aflow": "AB3C_oP20_62_c_cd_a",
+            "strukturbericht": "None",
+            "mineral": "Orthorhombic Perovskite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.8187,
+                        0.0,
+                        2.338279365951999e-16
+                    ],
+                    [
+                        -2.3778354575644586e-16,
+                        3.8833,
+                        2.3778354575644586e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        11.6687
+                    ]
+                ],
+                "a": 3.8187,
+                "b": 3.8833,
+                "c": 11.6687,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 173.03699257067703
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.18445
+                    ],
+                    "xyz": [
+                        1.9093499999999999,
+                        1.94165,
+                        2.152291715
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.81555
+                    ],
+                    "xyz": [
+                        1.9093499999999999,
+                        1.94165,
+                        9.516408284999999
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Y",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.9093499999999999,
+                        1.94165,
+                        5.83435
+                    ],
+                    "label": "Y"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.3554
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        4.147055979999999
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.6446000000000001
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        7.52164402
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.1889177287822293e-16,
+                        1.94165,
+                        1.1889177287822293e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.1579
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        1.84248773
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.8421
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        9.82621227
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.3771
+                    ],
+                    "xyz": [
+                        -1.1889177287822293e-16,
+                        1.94165,
+                        4.40026677
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.6229
+                    ],
+                    "xyz": [
+                        -1.1889177287822293e-16,
+                        1.94165,
+                        7.26843323
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.3788
+                    ],
+                    "xyz": [
+                        1.90935,
+                        0.0,
+                        4.42010356
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.6212
+                    ],
+                    "xyz": [
+                        1.90935,
+                        0.0,
+                        7.248596439999999
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. I. F. David and W. T. A. Harrison and J. M. F. Gunn and O. Moze, A. K. Soper and P. Day and J. D. Jorgensen and D. G. Hinks and M. A. Beno and L. Soderholm and D. W. Capone II and I. K. Schuller and C. U. Segre and K. Zhang and J. D. Grace\",\n    title = \"  Structure and crystal chemistry of the high-Tc superconductor YBa$_2$Cu$_3$O$_{7-x}$\",\n    journal = \" Nature\",\n    volume = \"327\",\n    year = \"1987\",\n    page_first = \"310\",\n    page_last = \"312\",\n    pages = \"310--312\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.191996"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP13",
+            "aflow": "A2B3C7D_oP13_47_t_aq_eqrs_h",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.7817,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.315623400167773e-16,
+                        3.7817,
+                        2.315623400167773e-16
+                    ],
+                    [
+                        -1.89085,
+                        -1.89085,
+                        6.62435
+                    ]
+                ],
+                "a": 3.7817,
+                "b": 3.7817,
+                "c": 7.143713345837723,
+                "alpha": 105.3483713038484,
+                "beta": 105.34837130384841,
+                "gamma": 90.0,
+                "volume": 94.73651783057149
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36075,
+                        0.36075,
+                        0.7215
+                    ],
+                    "xyz": [
+                        1.1067680105725233e-17,
+                        1.1067680105725233e-17,
+                        4.779468525
+                    ],
+                    "label": "La"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63925,
+                        0.63925,
+                        0.27849999999999997
+                    ],
+                    "xyz": [
+                        1.89085,
+                        1.89085,
+                        1.8448814749999998
+                    ],
+                    "label": "La"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        1.89085,
+                        0.0,
+                        6.62435
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.89085,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18239999999999998,
+                        0.18239999999999998,
+                        0.36479999999999996
+                    ],
+                    "xyz": [
+                        -3.748686250304445e-17,
+                        -3.748686250304445e-17,
+                        2.41656288
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8176,
+                        0.8176,
+                        0.6352
+                    ],
+                    "xyz": [
+                        1.89085,
+                        1.89085,
+                        4.20778712
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {J. D. Jorgensen and H.-B. Sch\\\"{u}ttler and D. G. Hinks and D. W. Capone, II and K. Zhang and M. B. Brodsky},\n    title = \"  Lattice instability and high-$T_c$ superconductivity in La$_{2-x}$Ba$_x$CuO$_4$\",\n    journal = \" Physical Review Letters\",\n    volume = \"58\",\n    year = \"1987\",\n    page_first = \"1024\",\n    page_last = \"1029\",\n    pages = \"1024--1029\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.211581"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI14",
+            "aflow": "AB2C4_tI14_139_a_e_ce",
+            "strukturbericht": "None",
+            "mineral": "(La,Ba)CuO4"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.3864
+                    ],
+                    [
+                        4.4446,
+                        -0.0,
+                        2.721532581745163e-16
+                    ],
+                    [
+                        -3.321609513327366e-16,
+                        5.4246,
+                        3.321609513327366e-16
+                    ]
+                ],
+                "a": 3.3864,
+                "b": 4.4446,
+                "c": 5.4246,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 81.64670393462401
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.2223,
+                        2.7123,
+                        1.6932000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        3.802738100459824e-33,
+                        0.2004,
+                        0.3787
+                    ],
+                    "xyz": [
+                        0.89069784,
+                        2.05429602,
+                        1.8032886520788042e-16
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.7003999999999999,
+                        0.12130000000000002
+                    ],
+                    "xyz": [
+                        3.11299784,
+                        0.65800398,
+                        1.6932
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.2996,
+                        0.8787
+                    ],
+                    "xyz": [
+                        1.3316021599999999,
+                        4.76659602,
+                        1.6932000000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.9996194434847605e-32,
+                        0.7996,
+                        0.6213
+                    ],
+                    "xyz": [
+                        3.5539021600000003,
+                        3.3703039799999996,
+                        4.2398534429937256e-16
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Milan Rieder and John C. Crelling and Ond\\v{r}ej \\v{S}ustai and Milan Dr\\'{a}bek and Zden\\v{e}k Weiss and Mariana Klementov\\'{a},\",\n    title = \"  Arsenic in iron disulfides in a brown coal from the North Bohemian Basin, Czech Republic\",\n    journal = \" International Journal of Coal Geology\",\n    volume = \"71\",\n    year = \"2007\",\n    page_first = \"115\",\n    page_last = \"121\",\n    pages = \"115--121\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.221853"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP6",
+            "aflow": "AB2_oP6_58_a_g",
+            "strukturbericht": "C18",
+            "mineral": "Marcasite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        6.12
+                    ],
+                    [
+                        8.56,
+                        -0.0,
+                        5.241488300350672e-16
+                    ],
+                    [
+                        -5.241488300350672e-16,
+                        8.56,
+                        5.241488300350672e-16
+                    ]
+                ],
+                "a": 6.12,
+                "b": 8.56,
+                "c": 8.56,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 448.4344320000001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.857,
+                        0.375,
+                        0.9170000000000001
+                    ],
+                    "xyz": [
+                        3.2099999999999995,
+                        7.849520000000002,
+                        5.244840000000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.643,
+                        0.875,
+                        0.08300000000000002
+                    ],
+                    "xyz": [
+                        7.49,
+                        0.7104800000000002,
+                        3.9351600000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.643,
+                        0.6250000000000001,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        5.350000000000001,
+                        3.5695200000000007,
+                        3.9351600000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.857,
+                        0.12500000000000003,
+                        0.583
+                    ],
+                    "xyz": [
+                        1.07,
+                        4.99048,
+                        5.24484
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14300000000000002,
+                        0.08300000000000002,
+                        0.6250000000000001
+                    ],
+                    "xyz": [
+                        0.7104799999999999,
+                        5.350000000000001,
+                        0.8751600000000005
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.357,
+                        0.583,
+                        0.375
+                    ],
+                    "xyz": [
+                        4.99048,
+                        3.21,
+                        2.1848400000000003
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.357,
+                        0.9170000000000001,
+                        0.125
+                    ],
+                    "xyz": [
+                        7.849520000000002,
+                        1.07,
+                        2.1848400000000003
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14300000000000002,
+                        0.41700000000000004,
+                        0.875
+                    ],
+                    "xyz": [
+                        3.5695200000000002,
+                        7.49,
+                        0.8751600000000008
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14300000000000002,
+                        0.6250000000000001,
+                        0.08300000000000002
+                    ],
+                    "xyz": [
+                        5.350000000000001,
+                        0.7104800000000002,
+                        0.8751600000000005
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.357,
+                        0.12500000000000003,
+                        0.9170000000000001
+                    ],
+                    "xyz": [
+                        1.0699999999999998,
+                        7.849520000000002,
+                        2.1848400000000003
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.357,
+                        0.375,
+                        0.583
+                    ],
+                    "xyz": [
+                        3.2099999999999995,
+                        4.99048,
+                        2.1848400000000003
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14300000000000002,
+                        0.875,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        7.49,
+                        3.5695200000000007,
+                        0.8751600000000008
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.857,
+                        0.9170000000000001,
+                        0.375
+                    ],
+                    "xyz": [
+                        7.849520000000002,
+                        3.21,
+                        5.244840000000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.643,
+                        0.41700000000000004,
+                        0.6250000000000001
+                    ],
+                    "xyz": [
+                        3.5695200000000002,
+                        5.350000000000001,
+                        3.9351600000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.643,
+                        0.08300000000000002,
+                        0.875
+                    ],
+                    "xyz": [
+                        0.7104799999999998,
+                        7.49,
+                        3.9351600000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.857,
+                        0.583,
+                        0.125
+                    ],
+                    "xyz": [
+                        4.99048,
+                        1.07,
+                        5.24484
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Keesom and K. W. Taconis\",\n    title = \"  On the crystal structure of chlorine\",\n    journal = \" Physica\",\n    volume = \"3\",\n    year = \"1936\",\n    page_first = \"237\",\n    page_last = \"242\",\n    pages = \"237--242\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.235533"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP16",
+            "aflow": "A_tP16_138_j",
+            "strukturbericht": "A18",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.9993,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.4488649719150047e-16,
+                        3.9993,
+                        2.4488649719150047e-16
+                    ],
+                    [
+                        -1.99965,
+                        -1.99965,
+                        8.6415
+                    ]
+                ],
+                "a": 3.9993,
+                "b": 3.9993,
+                "c": 9.092454151382894,
+                "alpha": 102.70457638053004,
+                "beta": 102.70457638053004,
+                "gamma": 90.0,
+                "volume": 138.215611834335
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.085911806718652e-33,
+                        0.49999999999999994,
+                        1.0903357024177269e-33
+                    ],
+                    "xyz": [
+                        -1.224432485957502e-16,
+                        1.9996499999999997,
+                        1.224432485957502e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999999,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.9996499999999997,
+                        3.9992999999999994,
+                        2.448864971915004e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.7499999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        1.9996499999999995,
+                        4.32075
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.99965,
+                        0.0,
+                        4.32075
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3749799999999999,
+                        0.37497999999999987,
+                        0.7499599999999998
+                    ],
+                    "xyz": [
+                        4.8086411297276743e-17,
+                        -1.7395819362775456e-16,
+                        6.480779339999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.62502,
+                        0.62502,
+                        0.25004000000000004
+                    ],
+                    "xyz": [
+                        1.99965,
+                        1.99965,
+                        2.160720660000001
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11885999999999998,
+                        0.11885999999999997,
+                        0.23771999999999996
+                    ],
+                    "xyz": [
+                        -4.2735690986006606e-17,
+                        -4.2735690986006606e-17,
+                        2.0542573799999997
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8811400000000001,
+                        0.88114,
+                        0.7622800000000003
+                    ],
+                    "xyz": [
+                        1.9996499999999997,
+                        1.9996499999999993,
+                        6.587242620000003
+                    ],
+                    "label": "Zr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Y. Ma and C. R{\\o}mming and B. Lebech and J. Gj{\\o}nnes and J. Taft{\\o}\",\n    title = \"  Structure Refinement of AI3Zr using Single-Crystal X-ray Diffraction, Powder Neutron Diffraction and CBED\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"48\",\n    year = \"1992\",\n    page_first = \"11\",\n    page_last = \"16\",\n    pages = \"11--16\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.258394"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "A3B_tI16_139_cde_e",
+            "strukturbericht": "D0_23",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        4.2
+                    ],
+                    [
+                        6.24,
+                        -0.0,
+                        3.820898013339742e-16
+                    ],
+                    [
+                        -3.9372394592587406e-16,
+                        6.43,
+                        3.9372394592587406e-16
+                    ]
+                ],
+                "a": 4.2,
+                "b": 6.24,
+                "c": 6.43,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 168.51744
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        3.12,
+                        3.2149999999999994,
+                        2.1
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.130026741941844e-32,
+                        0.27499999999999997,
+                        0.325
+                    ],
+                    "xyz": [
+                        1.7159999999999995,
+                        2.08975,
+                        2.33034977792752e-16
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.775,
+                        0.175
+                    ],
+                    "xyz": [
+                        4.836,
+                        1.1252499999999999,
+                        2.1000000000000005
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.22499999999999998,
+                        0.8249999999999998
+                    ],
+                    "xyz": [
+                        1.4039999999999997,
+                        5.3047499999999985,
+                        2.1000000000000005
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.3956327971514242e-32,
+                        0.725,
+                        0.675
+                    ],
+                    "xyz": [
+                        4.524,
+                        4.34025,
+                        5.427787694670964e-16
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. K. van Bever and W. Nieuwenkamp\",\n    title = \"  Die Kristallstruktur von Calciumchlorid, CaCl$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"90\",\n    year = \"1935\",\n    page_first = \"374\",\n    page_last = \"376\",\n    pages = \"374--376\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.266415"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP6",
+            "aflow": "AB2_oP6_58_a_g",
+            "strukturbericht": "C35",
+            "mineral": "Hydrophilite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.46,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -3.343285761672274e-16,
+                        5.46,
+                        3.343285761672274e-16
+                    ],
+                    [
+                        -2.7299999999999995,
+                        -2.73,
+                        5.3625
+                    ]
+                ],
+                "a": 5.46,
+                "b": 5.46,
+                "c": 6.607738361194396,
+                "alpha": 114.40298987790366,
+                "beta": 114.40298987790366,
+                "gamma": 90.0,
+                "volume": 159.864705
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999994,
+                        0.7499999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        2.7299999999999995,
+                        2.6812500000000004
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.24999999999999978,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.73,
+                        -1.1102230246251565e-15,
+                        2.68125
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37699999999999995,
+                        0.377,
+                        0.264
+                    ],
+                    "xyz": [
+                        1.3376999999999997,
+                        1.3377,
+                        1.4157000000000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.113,
+                        0.623,
+                        0.736
+                    ],
+                    "xyz": [
+                        -1.3922999999999999,
+                        1.3923,
+                        3.9468
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.623,
+                        0.11299999999999993,
+                        0.736
+                    ],
+                    "xyz": [
+                        1.3923000000000003,
+                        -1.3923000000000003,
+                        3.9467999999999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8869999999999999,
+                        0.8869999999999999,
+                        0.264
+                    ],
+                    "xyz": [
+                        4.122299999999999,
+                        4.122299999999999,
+                        1.4157000000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.49999999999999994,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.7299999999999995,
+                        2.7299999999999995,
+                        1.6716428808361368e-16
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"L. O. Brockway\",\n    title = \"  The Crystal Structure of Stannite, Cu$_2$FeSnS$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"89\",\n    year = \"1934\",\n    page_first = \"434\",\n    page_last = \"441\",\n    pages = \"434--441\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.285488"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "A2BC4D_tI16_121_d_a_i_b",
+            "strukturbericht": "H2_6",
+            "mineral": "Stannite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.1665200000000002,
+                        -3.7525227156141243,
+                        -1.7763568394002505e-15
+                    ],
+                    [
+                        2.1665199999999984,
+                        -3.7525227156141243,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.501681810409416,
+                        4.524433333333333
+                    ]
+                ],
+                "a": 4.3330400000000004,
+                "b": 4.33304,
+                "c": 5.1700008576702485,
+                "alpha": 65.22499536555267,
+                "beta": 65.22499536555269,
+                "gamma": 59.999999999999986,
+                "volume": 73.5665214959334
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8333300000000003,
+                        0.16666999999999998,
+                        0.49999999999999956
+                    ],
+                    "xyz": [
+                        -1.4443322232000015,
+                        -5.003363620818832,
+                        2.2622166666666628
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000007,
+                        0.8333299999999998,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        0.7221661115999966,
+                        -6.25419201761449,
+                        2.2622166666666645
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16667000000000032,
+                        0.5,
+                        0.49999999999999956
+                    ],
+                    "xyz": [
+                        0.7221661115999982,
+                        -3.7525352240231764,
+                        2.262216666666664
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16666999999999987,
+                        0.83333,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.4443322231999987,
+                        -5.003363620818832,
+                        2.262216666666666
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.16666999999999976,
+                        0.5
+                    ],
+                    "xyz": [
+                        -0.7221661116000011,
+                        -3.752535224023175,
+                        2.2622166666666654
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8333300000000001,
+                        0.4999999999999999,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -0.7221661116000018,
+                        -6.254192017614488,
+                        2.2622166666666637
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"N. Emery and C. H\\'{e}rold and M. d'Astuto and V. Garcia and Ch. Bellin and J. F. Mar\\^{e}ch\\'{e} and P. Lagrange, and G. Loupias\",\n    title = \"  Superconductivity of Bulk CaC6\",\n    journal = \" Physical Review Letters\",\n    volume = \"95\",\n    year = \"2005\",\n    page_first = \"087003\",\n    page_last = \"087003\",\n    pages = \"087003--087003\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.304573"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR7",
+            "aflow": "A6B_hR7_166_g_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.0084999999999997,
+                        -3.0085,
+                        -3.684349895234812e-16
+                    ],
+                    [
+                        -3.0085,
+                        3.0085,
+                        0.0
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.3395
+                    ]
+                ],
+                "a": 4.254661502399457,
+                "b": 4.254661502399457,
+                "c": 4.3395,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 78.55425605775001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.0084999999999997,
+                        0.0,
+                        -2.16975
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.16975
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.923672474663107e-17,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.5042500000000003,
+                        1.5042499999999999,
+                        -4.3395
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        3.524097574245019e-17,
+                        7.20327785850815e-33
+                    ],
+                    "xyz": [
+                        -1.5042499999999999,
+                        -1.50425,
+                        -1.8421749476174063e-16
+                    ],
+                    "label": "U"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. VIII. Crystal structure studies of uranium silicides and of CeSi$_2$, NpSi$_2$, and PuSi$_2$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"2\",\n    year = \"1949\",\n    page_first = \"94\",\n    page_last = \"99\",\n    pages = \"94--99\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.322148"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "AB3_tI16_140_b_ah",
+            "strukturbericht": "D0_c",
+            "mineral": "Uranium Silicide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5050000000000006,
+                        -2.6067364653911604,
+                        -3.686186865433533e-16
+                    ],
+                    [
+                        -1.5049999999999992,
+                        2.6067364653911604,
+                        1.8430934327167666e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -14.61
+                    ]
+                ],
+                "a": 3.0100000000000002,
+                "b": 3.01,
+                "c": 14.61,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 114.6341034756882
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -10.9575
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.6525000000000016
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.41700000000000015
+                    ],
+                    "xyz": [
+                        -1.5050150500000001,
+                        -0.8689034660088356,
+                        -6.0923700000000025
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.917
+                    ],
+                    "xyz": [
+                        -1.5050150499999995,
+                        0.8689034660088353,
+                        -13.39737
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.583
+                    ],
+                    "xyz": [
+                        -1.5050150499999995,
+                        0.8689034660088353,
+                        -8.517629999999999
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33332999999999996,
+                        0.08300000000000007
+                    ],
+                    "xyz": [
+                        -1.5050000000000001,
+                        -0.8689295333734895,
+                        -1.2126300000000012
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -7.305
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.8340000000000001
+                    ],
+                    "xyz": [
+                        -1.5050150500000001,
+                        -0.8689034660088356,
+                        -12.184740000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.3340000000000001
+                    ],
+                    "xyz": [
+                        -1.5050150499999995,
+                        0.8689034660088353,
+                        -4.879740000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.16600000000000004
+                    ],
+                    "xyz": [
+                        -1.5050150499999995,
+                        0.8689034660088353,
+                        -2.4252600000000006
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33332999999999996,
+                        0.6660000000000001
+                    ],
+                    "xyz": [
+                        -1.5050000000000001,
+                        -0.8689295333734895,
+                        -9.730260000000001
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Nowotny and R. Parth\\'{e} and R. Kieffer and F. Benesovsky\",\n    title = {  Das Dreistoffsystem: Molybd\\\"{a}n--Silizium--Kohlenstoff},\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"85\",\n    year = \"1954\",\n    page_first = \"255\",\n    page_last = \"272\",\n    pages = \"255--272\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.336113"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP12",
+            "aflow": "AB_hP12_194_af_bf",
+            "strukturbericht": "None",
+            "mineral": "Molybdenum Carbide MAX Phase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.70465,
+                        -2.70465,
+                        0.0
+                    ],
+                    [
+                        -2.70465,
+                        0.0,
+                        -2.70465
+                    ],
+                    [
+                        0.0,
+                        -2.70465,
+                        -2.70465
+                    ]
+                ],
+                "a": 3.8249527114723914,
+                "b": 3.8249527114723914,
+                "c": 3.8249527114723914,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 39.56974148558925
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999996,
+                        0.7500000000000002,
+                        0.7500000000000002
+                    ],
+                    "xyz": [
+                        -4.0569749999999996,
+                        -4.0569749999999996,
+                        -4.056975000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Zn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Brian J. Skinner\",\n    title = \"  Unit-Cell Edges of Natural and Synthetic Sphalerites\",\n    journal = \" American Mineralogist\",\n    volume = \"46\",\n    year = \"1961\",\n    page_first = \"1399\",\n    page_last = \"1411\",\n    pages = \"1399--1411\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.357808"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF8",
+            "aflow": "AB_cF8_216_c_a",
+            "strukturbericht": "B3",
+            "mineral": "Zincblende, Sphalerite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.2101,
+                        0.0,
+                        2.577942744545136e-16
+                    ],
+                    [
+                        -2.577942744545136e-16,
+                        4.2101,
+                        2.577942744545136e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.2101
+                    ]
+                ],
+                "a": 4.2101,
+                "b": 4.2101,
+                "c": 4.2101,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 74.62377835630099
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.288971372272568e-16,
+                        2.10505,
+                        2.10505
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.10505,
+                        2.10505,
+                        2.577942744545136e-16
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.10505,
+                        0.0,
+                        2.10505
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.10505,
+                        0.0,
+                        1.288971372272568e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        2.10505
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.288971372272568e-16,
+                        2.10505,
+                        1.288971372272568e-16
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. L. Bowman and T. C. Wallace and J. L. Yarnell and R. G. Wenzel\",\n    title = \"  The crystal structure of niobium monoxide\",\n    journal = \" Acta Crystallographica\",\n    volume = \"21\",\n    year = \"1966\",\n    page_first = \"843\",\n    page_last = \"843\",\n    pages = \"843--843\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.370464"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP6",
+            "aflow": "AB_cP6_221_c_d",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.3,
+                        -4.3,
+                        0.0
+                    ],
+                    [
+                        -4.3,
+                        0.0,
+                        -4.3
+                    ],
+                    [
+                        0.0,
+                        -4.3,
+                        -4.3
+                    ]
+                ],
+                "a": 6.081118318204308,
+                "b": 6.081118318204308,
+                "c": 6.081118318204308,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 159.01399999999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.9999999999999999,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -4.299999999999999,
+                        -2.1499999999999995,
+                        -6.449999999999998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.49999999999999994,
+                        1.3958472620650587e-17
+                    ],
+                    "xyz": [
+                        -2.1499999999999995,
+                        -6.002143226879753e-17,
+                        -2.1499999999999995
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.9999999999999998,
+                        1.3893924770381684e-16
+                    ],
+                    "xyz": [
+                        -6.4499999999999975,
+                        -2.1499999999999995,
+                        -4.3
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7549999999999999,
+                        0.7549999999999999,
+                        0.7549999999999999
+                    ],
+                    "xyz": [
+                        -6.4929999999999986,
+                        -6.4929999999999986,
+                        -6.4929999999999986
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7550000000000001,
+                        0.7550000000000001,
+                        0.235
+                    ],
+                    "xyz": [
+                        -6.493,
+                        -4.257,
+                        -4.257
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7549999999999997,
+                        0.235,
+                        0.7550000000000001
+                    ],
+                    "xyz": [
+                        -4.256999999999998,
+                        -6.4929999999999986,
+                        -4.257000000000001
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2350000000000001,
+                        0.7549999999999999,
+                        0.7549999999999999
+                    ],
+                    "xyz": [
+                        -4.257,
+                        -4.257,
+                        -6.4929999999999986
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2450000000000001,
+                        0.24499999999999997,
+                        0.24499999999999997
+                    ],
+                    "xyz": [
+                        -2.107,
+                        -2.107,
+                        -2.1069999999999998
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2450000000000001,
+                        0.24500000000000005,
+                        0.7649999999999997
+                    ],
+                    "xyz": [
+                        -2.1070000000000007,
+                        -4.342999999999999,
+                        -4.342999999999998
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24500000000000033,
+                        0.765,
+                        0.2449999999999996
+                    ],
+                    "xyz": [
+                        -4.343000000000002,
+                        -2.1069999999999998,
+                        -4.342999999999998
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7650000000000006,
+                        0.24499999999999988,
+                        0.24499999999999983
+                    ],
+                    "xyz": [
+                        -4.343000000000002,
+                        -4.343000000000002,
+                        -2.106999999999999
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Goretzki\",\n    title = \"  Neutron Diffraction Studies on Titanium-Carbon and Zirconium-Carbon Alloys\",\n    journal = \" Physica Status Solidi B\",\n    volume = \"20\",\n    year = \"1967\",\n    page_first = \"K141\",\n    page_last = \"K143\",\n    pages = \"K141--K143\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.418550"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF48",
+            "aflow": "AB2_cF48_227_c_e",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        5.634
+                    ],
+                    [
+                        10.59,
+                        -0.0,
+                        6.484504801485235e-16
+                    ],
+                    [
+                        -6.484504801485235e-16,
+                        10.59,
+                        6.484504801485235e-16
+                    ]
+                ],
+                "a": 5.634,
+                "b": 10.59,
+                "c": 10.59,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 631.8423954000001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        2.817
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.295,
+                        5.295,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.1033,
+                        0.1033
+                    ],
+                    "xyz": [
+                        1.093947,
+                        1.093947,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.6033,
+                        0.3967
+                    ],
+                    "xyz": [
+                        6.388946999999999,
+                        4.201053,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.39670000000000005,
+                        0.6033
+                    ],
+                    "xyz": [
+                        4.201053000000001,
+                        6.388946999999999,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.8967,
+                        0.8967
+                    ],
+                    "xyz": [
+                        9.496053,
+                        9.496053,
+                        5.634000000000002
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.3667,
+                        0.0383
+                    ],
+                    "xyz": [
+                        3.883353,
+                        0.405597,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8667,
+                        0.4617
+                    ],
+                    "xyz": [
+                        9.178353,
+                        4.889403,
+                        2.817000000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.13329999999999997,
+                        0.5383
+                    ],
+                    "xyz": [
+                        1.4116469999999992,
+                        5.700597,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.3115450709911884e-33,
+                        0.6333,
+                        0.9617
+                    ],
+                    "xyz": [
+                        6.7066469999999985,
+                        10.184403,
+                        1.034278515836895e-15
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.9617,
+                        0.6333
+                    ],
+                    "xyz": [
+                        10.184403,
+                        6.706646999999999,
+                        5.634000000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4617,
+                        0.8667
+                    ],
+                    "xyz": [
+                        4.889402999999999,
+                        9.178353,
+                        2.817000000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5383,
+                        0.13329999999999997
+                    ],
+                    "xyz": [
+                        5.700597,
+                        1.4116469999999997,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.0383,
+                        0.3667
+                    ],
+                    "xyz": [
+                        0.40559699999999976,
+                        3.883353,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5608000000000001,
+                        0.2354
+                    ],
+                    "xyz": [
+                        5.938872000000001,
+                        2.492886,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.060799999999999965,
+                        0.2646
+                    ],
+                    "xyz": [
+                        0.6438719999999994,
+                        2.802114,
+                        2.8169999999999997
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.9392,
+                        0.7354
+                    ],
+                    "xyz": [
+                        9.946128,
+                        7.787886,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.4392,
+                        0.7646
+                    ],
+                    "xyz": [
+                        4.651127999999999,
+                        8.097114,
+                        5.634000000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.7646,
+                        0.43920000000000003
+                    ],
+                    "xyz": [
+                        8.097114,
+                        4.651128,
+                        5.634000000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.2646,
+                        0.06079999999999997
+                    ],
+                    "xyz": [
+                        2.802114,
+                        0.6438719999999997,
+                        2.8169999999999997
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.7354,
+                        0.9392
+                    ],
+                    "xyz": [
+                        7.787885999999999,
+                        9.946128,
+                        2.8170000000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.2354,
+                        0.5608000000000001
+                    ],
+                    "xyz": [
+                        2.4928859999999995,
+                        5.938872000000001,
+                        5.634
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27,
+                        0.3183,
+                        0.3183
+                    ],
+                    "xyz": [
+                        3.370797,
+                        3.370797,
+                        1.5211800000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22999999999999998,
+                        0.8183,
+                        0.18169999999999997
+                    ],
+                    "xyz": [
+                        8.665797,
+                        1.9242029999999997,
+                        1.2958200000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22999999999999998,
+                        0.1817,
+                        0.8183
+                    ],
+                    "xyz": [
+                        1.9242029999999994,
+                        8.665797,
+                        1.2958200000000006
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27,
+                        0.6817,
+                        0.6817
+                    ],
+                    "xyz": [
+                        7.219202999999999,
+                        7.219202999999999,
+                        1.521180000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.73,
+                        0.6817,
+                        0.6817
+                    ],
+                    "xyz": [
+                        7.219202999999999,
+                        7.219202999999999,
+                        4.11282
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77,
+                        0.1817,
+                        0.8183
+                    ],
+                    "xyz": [
+                        1.9242029999999994,
+                        8.665797,
+                        4.338180000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77,
+                        0.8183,
+                        0.18169999999999997
+                    ],
+                    "xyz": [
+                        8.665797,
+                        1.9242029999999997,
+                        4.338180000000001
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7299999999999999,
+                        0.3183,
+                        0.3183
+                    ],
+                    "xyz": [
+                        3.370797,
+                        3.370797,
+                        4.112819999999999
+                    ],
+                    "label": "U"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Charles W. Tucker, Jr. and Peter Senio\",\n    title = \"  An improved determination of the crystal structure of $\\beta$-uranium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"6\",\n    year = \"1953\",\n    page_first = \"753\",\n    page_last = \"760\",\n    pages = \"753--760\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.448074"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP30",
+            "aflow": "A_tP30_136_bf2ij",
+            "strukturbericht": "A_b",
+            "mineral": "beta Uranium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.388,
+                        -0.0,
+                        3.911521876476646e-16
+                    ],
+                    [
+                        -3.9305039018634297e-16,
+                        6.419,
+                        -0.0
+                    ],
+                    [
+                        1.9652519509317149e-16,
+                        -3.2095,
+                        5.6785
+                    ]
+                ],
+                "a": 6.388,
+                "b": 6.419,
+                "c": 6.522748845387196,
+                "alpha": 119.47522404517704,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 232.84446210199997
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.49999999999999994,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.194,
+                        3.2094999999999994,
+                        1.955760938238323e-16
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6729999999999999,
+                        0.703,
+                        0.752
+                    ],
+                    "xyz": [
+                        4.299123999999999,
+                        2.0990129999999994,
+                        4.270232
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3269999999999999,
+                        0.04899999999999993,
+                        0.7519999999999998
+                    ],
+                    "xyz": [
+                        2.0888759999999995,
+                        -2.099013,
+                        4.270231999999998
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17300000000000001,
+                        0.5489999999999999,
+                        0.7519999999999999
+                    ],
+                    "xyz": [
+                        1.105124,
+                        1.110487,
+                        4.270231999999999
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.827,
+                        0.20299999999999999,
+                        0.752
+                    ],
+                    "xyz": [
+                        5.282876,
+                        -1.110487,
+                        4.270232
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.827,
+                        0.7979999999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        5.282876,
+                        4.319986999999999,
+                        1.4196250000000001
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17300000000000001,
+                        0.45199999999999996,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        1.1051239999999998,
+                        2.0990129999999994,
+                        1.4196250000000004
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3269999999999999,
+                        0.9519999999999998,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.088875999999999,
+                        5.308512999999999,
+                        1.4196250000000001
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6729999999999999,
+                        0.29800000000000004,
+                        0.25
+                    ],
+                    "xyz": [
+                        4.299123999999999,
+                        1.110487,
+                        1.4196250000000001
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {K. Schubert and U. R\\\"{o}sler},\n    title = \"  Die Kristallstruktur von PtSn$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"41\",\n    year = \"1950\",\n    page_first = \"298\",\n    page_last = \"300\",\n    pages = \"298--300\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.461486"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC20",
+            "aflow": "AB4_oC20_41_a_2b",
+            "strukturbericht": "D1_c",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.911,
+                        0.0,
+                        -3.0071202153063257e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.412
+                    ],
+                    [
+                        7.631998852286305e-16,
+                        -12.464,
+                        -7.631998852286305e-16
+                    ]
+                ],
+                "a": 4.911,
+                "b": 5.412,
+                "c": 12.464,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 331.27233004799996
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.956,
+                        0.821,
+                        0.872
+                    ],
+                    "xyz": [
+                        -4.694915999999998,
+                        -10.868608,
+                        -4.443252000000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45599999999999985,
+                        0.679,
+                        0.128
+                    ],
+                    "xyz": [
+                        -2.239415999999999,
+                        -1.5953920000000001,
+                        -3.674748
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.04400000000000015,
+                        0.679,
+                        0.3719999999999999
+                    ],
+                    "xyz": [
+                        -0.21608400000000044,
+                        -4.636607999999999,
+                        -3.6747480000000006
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.544,
+                        0.821,
+                        0.628
+                    ],
+                    "xyz": [
+                        -2.6715839999999997,
+                        -7.827392000000001,
+                        -4.443252000000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.04400000000000015,
+                        0.17900000000000005,
+                        0.128
+                    ],
+                    "xyz": [
+                        -0.2160840000000006,
+                        -1.5953920000000001,
+                        -0.9687480000000004
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.544,
+                        0.32099999999999995,
+                        0.872
+                    ],
+                    "xyz": [
+                        -2.6715839999999997,
+                        -10.868608,
+                        -1.7372520000000005
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.956,
+                        0.32099999999999995,
+                        0.628
+                    ],
+                    "xyz": [
+                        -4.694915999999998,
+                        -7.827392000000001,
+                        -1.7372520000000005
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45599999999999985,
+                        0.17900000000000005,
+                        0.3719999999999999
+                    ],
+                    "xyz": [
+                        -2.2394159999999985,
+                        -4.636607999999999,
+                        -0.9687480000000007
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.971,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.6832499999999992,
+                        -9.348,
+                        -5.255052000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.529,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -1.2277499999999997,
+                        -3.1159999999999988,
+                        -2.8629480000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.028999999999999915,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -1.2277499999999997,
+                        -3.1159999999999988,
+                        -0.1569479999999998
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.471,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.6832499999999992,
+                        -9.348,
+                        -2.5490520000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.853,
+                        0.139,
+                        0.942
+                    ],
+                    "xyz": [
+                        -4.189082999999998,
+                        -11.741088,
+                        -0.7522680000000009
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3530000000000001,
+                        0.361,
+                        0.05800000000000005
+                    ],
+                    "xyz": [
+                        -1.7335830000000003,
+                        -0.7229120000000007,
+                        -1.953732
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1469999999999999,
+                        0.361,
+                        0.44199999999999984
+                    ],
+                    "xyz": [
+                        -0.7219169999999991,
+                        -5.509087999999998,
+                        -1.9537320000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.647,
+                        0.139,
+                        0.5579999999999999
+                    ],
+                    "xyz": [
+                        -3.1774169999999993,
+                        -6.954911999999999,
+                        -0.7522680000000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14700000000000013,
+                        0.861,
+                        0.05800000000000005
+                    ],
+                    "xyz": [
+                        -0.7219170000000006,
+                        -0.7229120000000007,
+                        -4.659732
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.647,
+                        0.639,
+                        0.942
+                    ],
+                    "xyz": [
+                        -3.177416999999999,
+                        -11.741088,
+                        -3.4582680000000012
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.853,
+                        0.639,
+                        0.5579999999999999
+                    ],
+                    "xyz": [
+                        -4.189082999999999,
+                        -6.954911999999999,
+                        -3.458268000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.353,
+                        0.861,
+                        0.44199999999999984
+                    ],
+                    "xyz": [
+                        -1.7335829999999992,
+                        -5.509087999999998,
+                        -4.659732
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. Svensson\",\n    title = \"  The crystal structure of orthorhombic antimony trioxide, Sb$_2$O$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"30\",\n    year = \"1974\",\n    page_first = \"458\",\n    page_last = \"461\",\n    pages = \"458--461\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.470970"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP20",
+            "aflow": "A3B2_oP20_56_ce_e",
+            "strukturbericht": "D5_11",
+            "mineral": "Antimony trioxide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.288864867606403e-16,
+                        -3.738,
+                        -2.288864867606403e-16
+                    ],
+                    [
+                        -4.918,
+                        0.0,
+                        -3.0114064791033416e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.109
+                    ]
+                ],
+                "a": 3.738,
+                "b": 4.918,
+                "c": 7.109,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 130.688187756
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.962,
+                        0.7180000000000001
+                    ],
+                    "xyz": [
+                        -4.731116,
+                        -2.8035,
+                        -5.104262000000001
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.46199999999999997,
+                        0.782
+                    ],
+                    "xyz": [
+                        -2.2721159999999996,
+                        -2.8035,
+                        -5.559238000000001
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.038000000000000034,
+                        0.28200000000000003
+                    ],
+                    "xyz": [
+                        -0.1868840000000001,
+                        -0.9344999999999996,
+                        -2.004738
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.538,
+                        0.21799999999999997
+                    ],
+                    "xyz": [
+                        -2.645884,
+                        -0.9344999999999996,
+                        -1.549762
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.32599999999999996,
+                        0.43799999999999994
+                    ],
+                    "xyz": [
+                        -1.6032679999999997,
+                        -2.8035,
+                        -3.113742
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8260000000000001,
+                        0.062000000000000166
+                    ],
+                    "xyz": [
+                        -4.062268,
+                        -2.8035,
+                        -0.4407580000000016
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.674,
+                        0.562
+                    ],
+                    "xyz": [
+                        -3.3147320000000002,
+                        -0.9344999999999996,
+                        -3.9952580000000006
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.17400000000000015,
+                        0.938
+                    ],
+                    "xyz": [
+                        -0.8557320000000007,
+                        -0.9344999999999996,
+                        -6.668241999999999
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.798,
+                        0.389
+                    ],
+                    "xyz": [
+                        -3.924564,
+                        -2.8035,
+                        -2.7654010000000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.29800000000000004,
+                        0.11099999999999999
+                    ],
+                    "xyz": [
+                        -1.465564,
+                        -2.8035,
+                        -0.7890990000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.20200000000000007,
+                        0.611
+                    ],
+                    "xyz": [
+                        -0.9934360000000003,
+                        -0.9344999999999996,
+                        -4.343599
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.702,
+                        0.889
+                    ],
+                    "xyz": [
+                        -3.4524359999999996,
+                        -0.9344999999999996,
+                        -6.319901000000001
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. Geller and V. M. Wolontis\",\n    title = \"  The Crystal Structure of Co$_2$Si\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"83\",\n    page_last = \"87\",\n    pages = \"83--87\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.481662"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP12",
+            "aflow": "A2B_oP12_62_2c_c",
+            "strukturbericht": "C37",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.51889,
+                        0.0,
+                        3.379345486673168e-16
+                    ],
+                    [
+                        -3.379345486673168e-16,
+                        5.51889,
+                        3.379345486673168e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.9538
+                    ]
+                ],
+                "a": 5.51889,
+                "b": 5.51889,
+                "c": 6.9538,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 211.79986144105698
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0849,
+                        0.0849,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.46855376099999996,
+                        0.468553761,
+                        5.738128636371039e-17
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5849,
+                        0.4151,
+                        0.25
+                    ],
+                    "xyz": [
+                        3.227998761,
+                        2.290891239,
+                        1.7384500000000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4151,
+                        0.5849,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.290891239,
+                        3.227998761,
+                        5.215350000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9151,
+                        0.9151,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.050336239,
+                        5.050336239,
+                        3.4769000000000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1752,
+                        0.3792,
+                        0.2742
+                    ],
+                    "xyz": [
+                        0.9669095279999999,
+                        2.092763088,
+                        1.9067319600000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6752,
+                        0.12080000000000002,
+                        0.9758
+                    ],
+                    "xyz": [
+                        3.726354528,
+                        0.666681912,
+                        6.78551804
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3248,
+                        0.8792,
+                        0.4758
+                    ],
+                    "xyz": [
+                        1.7925354719999995,
+                        4.852208087999999,
+                        3.3086180400000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8248,
+                        0.6208,
+                        0.7742
+                    ],
+                    "xyz": [
+                        4.5519804719999994,
+                        3.426126912,
+                        5.383631960000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6208,
+                        0.8248,
+                        0.2258
+                    ],
+                    "xyz": [
+                        3.4261269119999995,
+                        4.5519804719999994,
+                        1.5701680400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12080000000000002,
+                        0.6752,
+                        0.0242
+                    ],
+                    "xyz": [
+                        0.6666819119999998,
+                        3.726354528,
+                        0.16828196000000026
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8792,
+                        0.3248,
+                        0.5242
+                    ],
+                    "xyz": [
+                        4.852208087999999,
+                        1.7925354719999997,
+                        3.6451819600000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3792,
+                        0.1752,
+                        0.7258
+                    ],
+                    "xyz": [
+                        2.092763088,
+                        0.966909528,
+                        5.04706804
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. Crain and S. J. Clark and G. J. Ackland and M. C. Payne and V. Milman and P. D. Hatton and B. J. Reid\",\n    title = \"  Theoretical study of high-density phases of covalent semiconductors. I. {\\em Ab initio treatment}\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"5329\",\n    page_last = \"5340\",\n    pages = \"5329--5340\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.496268"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP12",
+            "aflow": "A_tP12_96_ab",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.213790000000001,
+                        -3.8343967572879056,
+                        -5.422221674968838e-16
+                    ],
+                    [
+                        -2.213789999999999,
+                        3.8343967572879056,
+                        2.711110837484419e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.36805
+                    ]
+                ],
+                "a": 4.427580000000001,
+                "b": 4.42758,
+                "c": 6.36805,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 108.1110114319413
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.21379,
+                        0.0,
+                        -3.184025
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.16666666666666685
+                    ],
+                    "xyz": [
+                        -3.320684999999999,
+                        1.9171983786439528,
+                        -1.061341666666668
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.7693254218219873e-17,
+                        0.5,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -1.1068949999999995,
+                        1.9171983786439528,
+                        -5.306708333333335
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.83441,
+                        0.16559,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.2137900000000004,
+                        -2.5645212392092973,
+                        -3.1840250000000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16559000000000001,
+                        0.33118000000000003,
+                        0.16666666666666685
+                    ],
+                    "xyz": [
+                        -1.0997444583,
+                        0.6349377590393043,
+                        -1.061341666666668
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33118000000000003,
+                        0.1655900000000001,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -1.0997444583000004,
+                        -0.634937759039304,
+                        -5.306708333333335
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16559000000000001,
+                        0.83441,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.2137899999999995,
+                        2.564521239209297,
+                        -3.184025
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8344100000000001,
+                        0.6688200000000001,
+                        0.16666666666666685
+                    ],
+                    "xyz": [
+                        -3.3278355417000003,
+                        -0.6349377590393046,
+                        -1.0613416666666682
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66882,
+                        0.83441,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -3.3278355416999994,
+                        0.6349377590393044,
+                        -5.306708333333335
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Dasgupta and J. Etourneau and B. Chevalier and S. F. Matar and A. M. Umarji\",\n    title = \"  Structural, thermal, and electrical properties of CrSi$_2$\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"103\",\n    year = \"2008\",\n    page_first = \"113516\",\n    page_last = \"113516\",\n    pages = \"113516--113516\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.506779"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "AB2_hP9_180_d_j",
+            "strukturbericht": "C40",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        2.793
+                    ],
+                    [
+                        3.295159144724235,
+                        -0.0,
+                        0.27959830282075565
+                    ],
+                    [
+                        0.5474217186002578,
+                        7.390756913070903,
+                        0.12159652091809482
+                    ]
+                ],
+                "a": 2.793,
+                "b": 3.307,
+                "c": 7.411999999999999,
+                "alpha": 85.69999999999999,
+                "beta": 89.06,
+                "gamma": 85.15000000000002,
+                "volume": 68.01994059831068
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.8158289196668283e-18,
+                        7.225327688588089e-19,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        0.27371085930012884,
+                        3.695378456535451,
+                        0.06079826045904741
+                    ],
+                    "label": "Cf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.433,
+                        0.5720000000000001,
+                        0.259
+                    ],
+                    "xyz": [
+                        2.0266132558997296,
+                        1.914206040485364,
+                        1.400792728131259
+                    ],
+                    "label": "Cf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5669999999999998,
+                        0.428,
+                        0.741
+                    ],
+                    "xyz": [
+                        1.8159676074247635,
+                        5.476550872585539,
+                        1.7934020956075913
+                    ],
+                    "label": "Cf"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. B. Roof\",\n    title = \"  Concerning the Structure of a High Pressure Phase in Californium Metal\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"120\",\n    year = \"1986\",\n    page_first = \"345\",\n    page_last = \"349\",\n    pages = \"345--349\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.513884"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "aP4",
+            "aflow": "A_aP4_2_aci",
+            "strukturbericht": "None",
+            "mineral": "High Pressure Californium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.0416,
+                        -4.0416,
+                        0.0
+                    ],
+                    [
+                        -4.0416,
+                        0.0,
+                        -4.0416
+                    ],
+                    [
+                        0.0,
+                        -4.0416,
+                        -4.0416
+                    ]
+                ],
+                "a": 5.7156855336871,
+                "b": 5.7156855336871,
+                "c": 5.7156855336871,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 132.03527742259197
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.041599999999999,
+                        -4.041599999999999,
+                        -4.0416
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.3339553795163635e-18
+                    ],
+                    "xyz": [
+                        -4.0416,
+                        -2.0208,
+                        -2.0208
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.3339553795163635e-18,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.0208,
+                        -4.0416,
+                        -2.0208
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.0208,
+                        -2.0208,
+                        -4.0416
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.8749999999999999,
+                        0.8750000000000002
+                    ],
+                    "xyz": [
+                        -7.072799999999999,
+                        -7.072800000000001,
+                        -7.0728
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12499999999999978,
+                        0.12500000000000003,
+                        0.12500000000000008
+                    ],
+                    "xyz": [
+                        -1.0103999999999993,
+                        -1.0103999999999995,
+                        -1.0104000000000004
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2624000000000002,
+                        0.26239999999999997,
+                        0.26239999999999986
+                    ],
+                    "xyz": [
+                        -2.1210316800000006,
+                        -2.12103168,
+                        -2.1210316799999993
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26239999999999974,
+                        0.2623999999999999,
+                        0.7128000000000001
+                    ],
+                    "xyz": [
+                        -2.1210316799999984,
+                        -3.941368319999999,
+                        -3.94136832
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26239999999999997,
+                        0.7128000000000001,
+                        0.26239999999999997
+                    ],
+                    "xyz": [
+                        -3.94136832,
+                        -2.1210316799999998,
+                        -3.94136832
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7128000000000001,
+                        0.26239999999999997,
+                        0.2624
+                    ],
+                    "xyz": [
+                        -3.94136832,
+                        -3.94136832,
+                        -2.1210316799999998
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7376,
+                        0.7376,
+                        0.7376
+                    ],
+                    "xyz": [
+                        -5.96216832,
+                        -5.96216832,
+                        -5.96216832
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7376,
+                        0.7376000000000003,
+                        0.2871999999999998
+                    ],
+                    "xyz": [
+                        -5.962168320000001,
+                        -4.141831679999999,
+                        -4.14183168
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7376,
+                        0.28719999999999984,
+                        0.7376
+                    ],
+                    "xyz": [
+                        -4.141831679999999,
+                        -5.96216832,
+                        -4.141831679999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2872000000000001,
+                        0.7376,
+                        0.7376
+                    ],
+                    "xyz": [
+                        -4.14183168,
+                        -4.14183168,
+                        -5.96216832
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Roderick J. Hill and James R. Craig and G. V. Gibbs\",\n    title = \"  Systematics of the Spinel Structure Type\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"4\",\n    year = \"1979\",\n    page_first = \"317\",\n    page_last = \"339\",\n    pages = \"317--339\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.574650"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF56",
+            "aflow": "A2BC4_cF56_227_d_a_e",
+            "strukturbericht": "H1_1",
+            "mineral": "Spinel"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.28,
+                        -5.28,
+                        0.0
+                    ],
+                    [
+                        -5.28,
+                        0.0,
+                        -5.28
+                    ],
+                    [
+                        0.0,
+                        -5.28,
+                        -5.28
+                    ]
+                ],
+                "a": 7.467047609329942,
+                "b": 7.467047609329942,
+                "c": 7.467047609329942,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 294.39590400000003
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6749999999999998,
+                        0.675,
+                        0.325
+                    ],
+                    "xyz": [
+                        -7.127999999999999,
+                        -5.279999999999999,
+                        -5.28
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32499999999999996,
+                        0.325,
+                        0.675
+                    ],
+                    "xyz": [
+                        -3.432,
+                        -5.28,
+                        -5.28
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32499999999999973,
+                        0.675,
+                        0.6750000000000002
+                    ],
+                    "xyz": [
+                        -5.279999999999999,
+                        -5.279999999999999,
+                        -7.128000000000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.675,
+                        0.32499999999999996,
+                        0.32499999999999996
+                    ],
+                    "xyz": [
+                        -5.28,
+                        -5.28,
+                        -3.4319999999999995
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6749999999999998,
+                        0.32499999999999984,
+                        0.6750000000000002
+                    ],
+                    "xyz": [
+                        -5.2799999999999985,
+                        -7.128,
+                        -5.28
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32499999999999996,
+                        0.6750000000000002,
+                        0.3249999999999999
+                    ],
+                    "xyz": [
+                        -5.280000000000001,
+                        -3.4319999999999995,
+                        -5.28
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        1.0,
+                        0.6799999999999997
+                    ],
+                    "xyz": [
+                        -5.28,
+                        -3.5903999999999985,
+                        -8.870399999999998
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        1.0,
+                        0.32
+                    ],
+                    "xyz": [
+                        -10.559999999999999,
+                        -6.9696,
+                        -6.969600000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6800000000000002,
+                        0.3200000000000001,
+                        1.9034470969100682e-16
+                    ],
+                    "xyz": [
+                        -5.280000000000002,
+                        -3.590400000000002,
+                        -1.6896000000000018
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31999999999999995,
+                        0.68,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.28,
+                        -6.9696,
+                        -8.8704
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6799999999999997,
+                        0.9999999999999999,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -8.870399999999998,
+                        -8.870399999999998,
+                        -10.559999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.68,
+                        0.3200000000000002
+                    ],
+                    "xyz": [
+                        -8.8704,
+                        -6.969600000000001,
+                        -5.280000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.3200000000000001,
+                        0.68
+                    ],
+                    "xyz": [
+                        -6.9696,
+                        -8.8704,
+                        -5.280000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32000000000000006,
+                        1.999208879252282e-17,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.6896000000000004,
+                        -6.969600000000001,
+                        -5.28
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.6799999999999997,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.5903999999999985,
+                        -5.28,
+                        -8.870399999999998
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6800000000000002,
+                        1.491318852920427e-16,
+                        0.3200000000000003
+                    ],
+                    "xyz": [
+                        -3.590400000000002,
+                        -5.280000000000003,
+                        -1.6896000000000024
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.32000000000000006,
+                        3.6427426731610136e-17
+                    ],
+                    "xyz": [
+                        -1.6896000000000015,
+                        -1.364732327147067e-15,
+                        -1.6896000000000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32000000000000006,
+                        1.0437442156354805e-17,
+                        0.6799999999999999
+                    ],
+                    "xyz": [
+                        -1.6896000000000004,
+                        -5.28,
+                        -3.5904
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3416699999999999,
+                        0.3416700000000002,
+                        0.3416699999999999
+                    ],
+                    "xyz": [
+                        -3.6080352000000007,
+                        -3.6080351999999993,
+                        -3.6080352000000007
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34167000000000014,
+                        0.34167000000000014,
+                        0.9749899999999997
+                    ],
+                    "xyz": [
+                        -3.6080352000000016,
+                        -6.951964799999999,
+                        -6.951964799999999
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3416699999999999,
+                        0.97499,
+                        0.34167000000000025
+                    ],
+                    "xyz": [
+                        -6.9519648,
+                        -3.608035200000001,
+                        -6.951964800000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9749899999999996,
+                        0.3416700000000002,
+                        0.34167000000000025
+                    ],
+                    "xyz": [
+                        -6.951964799999999,
+                        -6.9519648,
+                        -3.6080352000000024
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6583299999999996,
+                        0.6583300000000001,
+                        0.6583300000000002
+                    ],
+                    "xyz": [
+                        -6.951964799999999,
+                        -6.951964799999999,
+                        -6.951964800000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6583299999999999,
+                        0.6583300000000001,
+                        0.0250100000000003
+                    ],
+                    "xyz": [
+                        -6.9519648,
+                        -3.608035200000001,
+                        -3.6080352000000024
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6583300000000001,
+                        0.025010000000000285,
+                        0.6583299999999999
+                    ],
+                    "xyz": [
+                        -3.6080352000000024,
+                        -6.9519648,
+                        -3.608035200000001
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0250100000000002,
+                        0.6583299999999999,
+                        0.6583299999999999
+                    ],
+                    "xyz": [
+                        -3.6080352000000007,
+                        -3.6080352000000007,
+                        -6.951964799999999
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cF108 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.672927"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF108",
+            "aflow": "AB18C8_cF108_225_a_eh_f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.6405000000000007,
+                        -2.8414293498167438,
+                        -4.018066148002466e-16
+                    ],
+                    [
+                        -1.6404999999999994,
+                        2.8414293498167438,
+                        2.009033074001233e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -21.58
+                    ]
+                ],
+                "a": 3.281000000000001,
+                "b": 3.281,
+                "c": 21.58,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 201.18450685583775
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.845
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -18.2351
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.345
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -7.445099999999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.655
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -14.1349
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.15499999999999992
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.3448999999999978
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33334,
+                        0.955
+                    ],
+                    "xyz": [
+                        -1.6405164050000005,
+                        -0.9471336451744153,
+                        -20.6089
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.45499999999999996
+                    ],
+                    "xyz": [
+                        -1.640516405,
+                        0.9471336451744152,
+                        -9.818899999999998
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33334,
+                        0.739
+                    ],
+                    "xyz": [
+                        -1.6405164050000005,
+                        -0.9471336451744153,
+                        -15.947619999999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.23899999999999988
+                    ],
+                    "xyz": [
+                        -1.640516405,
+                        0.9471336451744152,
+                        -5.157619999999997
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33334,
+                        0.5449999999999999
+                    ],
+                    "xyz": [
+                        -1.6405164050000005,
+                        -0.9471336451744153,
+                        -11.761099999999997
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.04499999999999993
+                    ],
+                    "xyz": [
+                        -1.640516405,
+                        0.9471336451744152,
+                        -0.9710999999999984
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -10.79
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.752
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -16.22816
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.252
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.43816
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33334,
+                        0.633
+                    ],
+                    "xyz": [
+                        -1.6405164050000005,
+                        -0.9471336451744153,
+                        -13.660139999999998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.133
+                    ],
+                    "xyz": [
+                        -1.640516405,
+                        0.9471336451744152,
+                        -2.87014
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33334,
+                        0.863
+                    ],
+                    "xyz": [
+                        -1.6405164050000005,
+                        -0.9471336451744153,
+                        -18.62354
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.363
+                    ],
+                    "xyz": [
+                        -1.640516405,
+                        0.9471336451744152,
+                        -7.833539999999999
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. A. Jeffrey and Victor Y. Wu\",\n    title = \"  The structure of the aluminum carbonitrides. II\",\n    journal = \" Acta Crystallographica\",\n    volume = \"20\",\n    year = \"1966\",\n    page_first = \"538\",\n    page_last = \"547\",\n    pages = \"538--547\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.699161"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP18",
+            "aflow": "A5B3C_hP18_186_2a3b_2ab_b",
+            "strukturbericht": "E9_4",
+            "mineral": "Aluminum carbonitride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.544200000000001,
+                        -4.4066836646167395,
+                        -0.0
+                    ],
+                    [
+                        2.544199999999999,
+                        -4.406683664616739,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.937789109744493,
+                        4.695166666666667
+                    ]
+                ],
+                "a": 5.088400000000002,
+                "b": 5.088400000000001,
+                "c": 5.5385191956976305,
+                "alpha": 62.653882081469504,
+                "beta": 62.653882081469504,
+                "gamma": 59.999999999999986,
+                "volume": 105.27957736319968
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6446300000000003,
+                        0.6446299999999998,
+                        0.06610999999999989
+                    ],
+                    "xyz": [
+                        -2.274809766333874e-15,
+                        -5.875578219488986,
+                        0.31039746833333287
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3553700000000002,
+                        0.35536999999999996,
+                        0.9338899999999999
+                    ],
+                    "xyz": [
+                        -1.6207851913918602e-15,
+                        -5.875578219488986,
+                        4.384769198333333
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77826,
+                        0.4375100000000005,
+                        0.73518
+                    ],
+                    "xyz": [
+                        -0.8669361500000001,
+                        -7.517317596633052,
+                        3.45179263
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.04905000000000004,
+                        0.77826,
+                        0.7351799999999997
+                    ],
+                    "xyz": [
+                        1.8552560819999988,
+                        -5.80549726027603,
+                        3.451792629999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4375100000000003,
+                        0.04905000000000026,
+                        0.73518
+                    ],
+                    "xyz": [
+                        -0.9883199320000009,
+                        -4.303919801557879,
+                        3.45179263
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22174000000000027,
+                        0.5624899999999999,
+                        0.2648199999999997
+                    ],
+                    "xyz": [
+                        0.8669361499999984,
+                        -4.233838842344921,
+                        1.2433740366666655
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9509500000000004,
+                        0.22174000000000016,
+                        0.2648199999999997
+                    ],
+                    "xyz": [
+                        -1.855256082000002,
+                        -5.945659178701942,
+                        1.2433740366666655
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5624899999999999,
+                        0.9509499999999999,
+                        0.26482000000000006
+                    ],
+                    "xyz": [
+                        0.9883199319999983,
+                        -7.447236637420093,
+                        1.243374036666667
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8536000000000004,
+                        0.8536,
+                        0.4391999999999995
+                    ],
+                    "xyz": [
+                        -2.385679103156235e-15,
+                        -8.813367329233479,
+                        2.0621171999999977
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14640000000000075,
+                        0.14639999999999997,
+                        0.5607999999999995
+                    ],
+                    "xyz": [
+                        -2.4993022051944532e-15,
+                        -2.937789109744495,
+                        2.6330494666666646
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Barry A. Wechsler and Charles T. Prewitt\",\n    title = \"  Crystal Structure of Ilmenite (FeTiO$_3$) at high temperature and high pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"69\",\n    year = \"1984\",\n    page_first = \"176\",\n    page_last = \"185\",\n    pages = \"176--185\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.720738"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR10",
+            "aflow": "AB3C_hR10_148_c_f_c",
+            "strukturbericht": "None",
+            "mineral": "Ilmenite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.8920034161864745e-16,
+                        4.723,
+                        2.8920034161864745e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.887
+                    ],
+                    [
+                        6.663,
+                        -0.0,
+                        4.079910811359407e-16
+                    ]
+                ],
+                "a": 4.723,
+                "b": 4.887,
+                "c": 6.663,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 153.79070856299998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.292,
+                        0.464
+                    ],
+                    "xyz": [
+                        3.091632,
+                        1.18075,
+                        1.4270040000000002
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.20800000000000002,
+                        0.964
+                    ],
+                    "xyz": [
+                        6.423132,
+                        1.18075,
+                        1.0164960000000005
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.708,
+                        0.5360000000000001
+                    ],
+                    "xyz": [
+                        3.571368000000001,
+                        3.5422500000000006,
+                        3.459996
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.792,
+                        0.03599999999999998
+                    ],
+                    "xyz": [
+                        0.2398679999999997,
+                        3.5422500000000006,
+                        3.870504
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.658,
+                        0.181
+                    ],
+                    "xyz": [
+                        1.206003,
+                        1.18075,
+                        3.215646
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.8420000000000001,
+                        0.681
+                    ],
+                    "xyz": [
+                        4.537503,
+                        1.18075,
+                        4.114854
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.34199999999999997,
+                        0.8190000000000001
+                    ],
+                    "xyz": [
+                        5.456997,
+                        3.5422500000000006,
+                        1.6713540000000005
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.15799999999999992,
+                        0.31900000000000006
+                    ],
+                    "xyz": [
+                        2.125497,
+                        3.5422500000000006,
+                        0.7721459999999999
+                    ],
+                    "label": "Np"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XVII. The crystal structure of neptunium metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"660\",\n    page_last = \"664\",\n    pages = \"660--664\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.731445"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "A_oP8_62_2c",
+            "strukturbericht": "A_c",
+            "mineral": "alpha Np"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.642500000000001,
+                        -4.57694425900076,
+                        -1.7763568394002505e-15
+                    ],
+                    [
+                        2.642499999999999,
+                        -4.57694425900076,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -3.051296172667173,
+                        4.616266666666666
+                    ]
+                ],
+                "a": 5.285000000000002,
+                "b": 5.285000000000001,
+                "c": 5.533563614083705,
+                "alpha": 61.47511763990224,
+                "beta": 61.47511763990226,
+                "gamma": 59.999999999999986,
+                "volume": 111.66356872721761
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7500000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.3719581026805374e-15,
+                        -9.15388851800152,
+                        3.4621999999999984
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -5.551115123125783e-16,
+                        -3.0512961726671732,
+                        1.1540666666666666
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000002,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -5.234701561107615e-16,
+                        -6.1025923453343465,
+                        2.308133333333332
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35756999999999994,
+                        0.14242999999999983,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.568507450000001,
+                        -4.576944259000759,
+                        3.4621999999999993
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999998,
+                        0.35756999999999994,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.0369962750000008,
+                        -7.35775828244185,
+                        3.4621999999999984
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14243000000000028,
+                        0.7499999999999999,
+                        0.7499999999999998
+                    ],
+                    "xyz": [
+                        1.605503724999998,
+                        -6.373074494560427,
+                        3.4621999999999984
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6424300000000001,
+                        0.8575699999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.5685074499999982,
+                        -7.628240431667932,
+                        1.1540666666666655
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000002,
+                        0.64243,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        1.0369962749999984,
+                        -4.847426408226843,
+                        1.1540666666666666
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8575699999999999,
+                        0.2500000000000002,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.6055037250000004,
+                        -5.832110196108266,
+                        1.1540666666666655
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Boysen and F. Altorfer\",\n    title = \"  A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"405\",\n    page_last = \"414\",\n    pages = \"405--414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.755328"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR10",
+            "aflow": "ABC3_hR10_167_a_b_e",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        2.9346
+                    ],
+                    [
+                        2.9782,
+                        -0.0,
+                        1.8236215486103237e-16
+                    ],
+                    [
+                        -1.4891000000000003,
+                        3.935,
+                        1.497681803017256e-16
+                    ]
+                ],
+                "a": 2.9346,
+                "b": 2.9782,
+                "c": 4.207332148761255,
+                "alpha": 110.72786525937926,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 34.391214208200005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.436,
+                        0.8719999999999999
+                    ],
+                    "xyz": [
+                        -3.143725280096984e-17,
+                        3.4313199999999995,
+                        0.7336500000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5640000000000002,
+                        0.1280000000000001
+                    ],
+                    "xyz": [
+                        1.4891000000000003,
+                        0.5036800000000005,
+                        2.20095
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.14524999999999996,
+                        0.2904999999999999
+                    ],
+                    "xyz": [
+                        -5.111115974898437e-17,
+                        1.1431174999999998,
+                        0.73365
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8547500000000001,
+                        0.7095000000000002
+                    ],
+                    "xyz": [
+                        1.4891,
+                        2.791882500000001,
+                        2.20095
+                    ],
+                    "label": "Cr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Shigeru Okada and Tetsuzo Atoda and Iwami Higashi\",\n    title = \"  Structural investigation of Cr$_2$B$_3$, Cr$_3$B$_4$, and CrB by single-crystal diffractometry\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"68\",\n    year = \"1987\",\n    page_first = \"61\",\n    page_last = \"67\",\n    pages = \"61--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.768347"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "AB_oC8_63_c_c",
+            "strukturbericht": "B33",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        4.82
+                    ],
+                    [
+                        8.32,
+                        -0.0,
+                        5.09453068445299e-16
+                    ],
+                    [
+                        -5.902797571890243e-16,
+                        9.64,
+                        5.902797571890243e-16
+                    ]
+                ],
+                "a": 4.82,
+                "b": 8.32,
+                "c": 9.64,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 386.58713600000004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.16,
+                        4.82,
+                        4.82
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.32,
+                        4.82,
+                        4.820000000000001
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.507846843548246e-33,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        4.16,
+                        0.0,
+                        2.547265342226495e-16
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.08,
+                        2.41,
+                        4.82
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        6.229386358552069e-34,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        6.24,
+                        2.41,
+                        5.296597406312303e-16
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.295439560888502e-33,
+                        0.25,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.0799999999999996,
+                        7.23,
+                        5.70073085003093e-16
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.75,
+                        0.75
+                    ],
+                    "xyz": [
+                        6.24,
+                        7.23,
+                        4.82
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.24999999999999997,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.079999999999999,
+                        4.82,
+                        2.4100000000000006
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        6.24,
+                        0.0,
+                        2.4100000000000006
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.08,
+                        0.0,
+                        2.4099999999999997
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        6.24,
+                        4.82,
+                        2.410000000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.382,
+                        0.12399999999999999,
+                        0.309
+                    ],
+                    "xyz": [
+                        1.0316799999999997,
+                        2.9787600000000003,
+                        1.8412400000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.618,
+                        0.6239999999999999,
+                        0.191
+                    ],
+                    "xyz": [
+                        5.191679999999999,
+                        1.8412400000000002,
+                        2.9787600000000007
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.618,
+                        0.37599999999999995,
+                        0.8089999999999999
+                    ],
+                    "xyz": [
+                        3.128319999999999,
+                        7.79876,
+                        2.9787600000000007
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.382,
+                        0.876,
+                        0.6910000000000001
+                    ],
+                    "xyz": [
+                        7.288320000000001,
+                        6.661240000000001,
+                        1.841240000000001
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. S. Miller and A. J. King\",\n    title = \"  The Structure of Polysuflides: 1 Barium Trisulfide\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"94\",\n    year = \"1936\",\n    page_first = \"439\",\n    page_last = \"446\",\n    pages = \"439--446\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.778345"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "AB3_oP16_18_ab_3c",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -8.789
+                    ],
+                    [
+                        9.009114177927502e-16,
+                        -14.713,
+                        -9.009114177927502e-16
+                    ],
+                    [
+                        -14.988200596792801,
+                        0.0,
+                        0.9456039711739538
+                    ]
+                ],
+                "a": 8.789,
+                "b": 14.713,
+                "c": 15.018,
+                "alpha": 90.0,
+                "beta": 93.61,
+                "gamma": 90.0,
+                "volume": 1938.162544000203
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96549,
+                        0.85937,
+                        0.81687
+                    ],
+                    "xyz": [
+                        -12.243411421502135,
+                        -12.64391081,
+                        -7.713256094067132
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.53451,
+                        0.35936999999999997,
+                        0.18313000000000001
+                    ],
+                    "xyz": [
+                        -2.7447891752906655,
+                        -5.287410809999999,
+                        -4.524639934758914
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03451000000000004,
+                        0.14063000000000003,
+                        0.18313000000000001
+                    ],
+                    "xyz": [
+                        -2.744789175290666,
+                        -2.0690891900000006,
+                        -0.1301399347589143
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.46548999999999996,
+                        0.64063,
+                        0.81687
+                    ],
+                    "xyz": [
+                        -12.243411421502135,
+                        -9.42558919,
+                        -3.3187560940671323
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.87738,
+                        0.7159200000000001,
+                        0.77144
+                    ],
+                    "xyz": [
+                        -11.562497468389838,
+                        -10.53333096,
+                        -6.981816092477566
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.62262,
+                        0.2159200000000001,
+                        0.22855999999999987
+                    ],
+                    "xyz": [
+                        -3.4257031284029607,
+                        -3.1768309600000015,
+                        -5.25607993634848
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12261999999999984,
+                        0.2840800000000001,
+                        0.22855999999999987
+                    ],
+                    "xyz": [
+                        -3.4257031284029607,
+                        -4.179669040000001,
+                        -0.8615799363484801
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37738000000000005,
+                        0.78408,
+                        0.77144
+                    ],
+                    "xyz": [
+                        -11.562497468389838,
+                        -11.536169039999999,
+                        -2.5873160924775664
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.00548000000000004,
+                        0.68093,
+                        0.64452
+                    ],
+                    "xyz": [
+                        -9.660195048644896,
+                        -10.01852309,
+                        0.5612969515010358
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49451999999999996,
+                        0.18093000000000004,
+                        0.35548
+                    ],
+                    "xyz": [
+                        -5.328005548147905,
+                        -2.6620230900000004,
+                        -4.010192980327082
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.99452,
+                        0.31906999999999996,
+                        0.35548
+                    ],
+                    "xyz": [
+                        -5.328005548147905,
+                        -4.694476909999999,
+                        -8.404692980327082
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.50548,
+                        0.8190700000000001,
+                        0.64452
+                    ],
+                    "xyz": [
+                        -9.660195048644894,
+                        -12.050976910000001,
+                        -3.8332030484989645
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8386899999999999,
+                        0.71224,
+                        0.52174
+                    ],
+                    "xyz": [
+                        -7.819943779370675,
+                        -10.479187119999999,
+                        -6.877886994079701
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6613100000000001,
+                        0.2122400000000001,
+                        0.47826
+                    ],
+                    "xyz": [
+                        -7.168256817422125,
+                        -3.122687120000001,
+                        -5.360009034746345
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16131000000000006,
+                        0.2877600000000001,
+                        0.47826
+                    ],
+                    "xyz": [
+                        -7.168256817422125,
+                        -4.233812880000001,
+                        -0.9655090347463455
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33868999999999994,
+                        0.78776,
+                        0.52174
+                    ],
+                    "xyz": [
+                        -7.819943779370675,
+                        -11.590312879999999,
+                        -2.4833869940797015
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.90655,
+                        0.85562,
+                        0.47146999999999994
+                    ],
+                    "xyz": [
+                        -7.0664869353699,
+                        -12.58873706,
+                        -7.521844045710616
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.59345,
+                        0.35562000000000016,
+                        0.52853
+                    ],
+                    "xyz": [
+                        -7.9217136614229,
+                        -5.232237060000002,
+                        -4.71605198311543
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09345000000000003,
+                        0.14438000000000006,
+                        0.52853
+                    ],
+                    "xyz": [
+                        -7.9217136614229,
+                        -2.124262940000001,
+                        -0.3215519831154306
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.40654999999999986,
+                        0.6443800000000001,
+                        0.47146999999999994
+                    ],
+                    "xyz": [
+                        -7.0664869353699,
+                        -9.48076294,
+                        -3.1273440457106148
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.72898,
+                        0.95967,
+                        0.52034
+                    ],
+                    "xyz": [
+                        -7.798960298535166,
+                        -14.11962471,
+                        -5.914969649639345
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7710199999999999,
+                        0.45967,
+                        0.47966
+                    ],
+                    "xyz": [
+                        -7.189240298257634,
+                        -6.76312471,
+                        -6.3229263791867005
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27102000000000004,
+                        0.04032999999999998,
+                        0.47965999999999986
+                    ],
+                    "xyz": [
+                        -7.189240298257633,
+                        -0.5933752899999997,
+                        -1.9284263791867018
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22897999999999985,
+                        0.54033,
+                        0.52034
+                    ],
+                    "xyz": [
+                        -7.798960298535166,
+                        -7.94987529,
+                        -1.520469649639344
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84877,
+                        0.028179999999999983,
+                        0.63704
+                    ],
+                    "xyz": [
+                        -9.548083308180887,
+                        -0.41461233999999975,
+                        -6.857451976203344
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.65123,
+                        0.52818,
+                        0.36295999999999995
+                    ],
+                    "xyz": [
+                        -5.440117288611914,
+                        -7.771112339999999,
+                        -5.380444052622702
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15122999999999998,
+                        0.97182,
+                        0.36295999999999995
+                    ],
+                    "xyz": [
+                        -5.440117288611914,
+                        -14.29838766,
+                        -0.9859440526227023
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34877,
+                        0.47182,
+                        0.63704
+                    ],
+                    "xyz": [
+                        -9.548083308180885,
+                        -6.94188766,
+                        -2.462951976203345
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7656999999999999,
+                        0.95739,
+                        0.77479
+                    ],
+                    "xyz": [
+                        -11.612707940389093,
+                        -14.086079069999998,
+                        -5.9970927991741325
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7343,
+                        0.45738999999999996,
+                        0.22521000000000002
+                    ],
+                    "xyz": [
+                        -3.3754926564037064,
+                        -6.729579069999999,
+                        -6.240803229651913
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23429999999999995,
+                        0.04261000000000015,
+                        0.2252099999999999
+                    ],
+                    "xyz": [
+                        -3.375492656403705,
+                        -0.6269209300000022,
+                        -1.8463032296519135
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26569999999999994,
+                        0.54261,
+                        0.77479
+                    ],
+                    "xyz": [
+                        -11.612707940389093,
+                        -7.98342093,
+                        -1.602592799174132
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.85787,
+                        0.5139900000000001,
+                        0.90448
+                    ],
+                    "xyz": [
+                        -13.556527675787152,
+                        -7.562334870000001,
+                        -6.684539550152583
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64213,
+                        0.013989999999999947,
+                        0.09552000000000005
+                    ],
+                    "xyz": [
+                        -1.4316729210056491,
+                        -0.2058348699999992,
+                        -5.5533564786734635
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14212999999999987,
+                        0.48601000000000005,
+                        0.09552000000000005
+                    ],
+                    "xyz": [
+                        -1.4316729210056487,
+                        -7.15066513,
+                        -1.158856478673463
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35787,
+                        0.98601,
+                        0.90448
+                    ],
+                    "xyz": [
+                        -13.556527675787152,
+                        -14.50716513,
+                        -2.2900395501525836
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7218499999999999,
+                        0.41117000000000015,
+                        0.98702
+                    ],
+                    "xyz": [
+                        -14.79365375304643,
+                        -6.049544210000001,
+                        -5.4110096183718825
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77815,
+                        0.91117,
+                        0.01297999999999988
+                    ],
+                    "xyz": [
+                        -0.19454684374636794,
+                        -13.40604421,
+                        -6.826886410454163
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27815,
+                        0.58883,
+                        0.01297999999999988
+                    ],
+                    "xyz": [
+                        -0.19454684374636824,
+                        -8.663455789999999,
+                        -2.4323864104541624
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22184999999999988,
+                        0.08883000000000008,
+                        0.98702
+                    ],
+                    "xyz": [
+                        -14.79365375304643,
+                        -1.306955790000001,
+                        -1.016509618371883
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8786499999999999,
+                        0.28524000000000005,
+                        0.01931000000000005
+                    ],
+                    "xyz": [
+                        -0.28942215352406947,
+                        -4.196736120000001,
+                        -7.70419523731663
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6213500000000001,
+                        0.7852399999999999,
+                        0.98069
+                    ],
+                    "xyz": [
+                        -14.698778443268731,
+                        -11.55323612,
+                        -4.533700791509417
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12134999999999985,
+                        0.71476,
+                        0.98069
+                    ],
+                    "xyz": [
+                        -14.698778443268731,
+                        -10.516263879999999,
+                        -0.1392007915094147
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37865000000000004,
+                        0.21476000000000006,
+                        0.01931000000000005
+                    ],
+                    "xyz": [
+                        -0.2894221535240695,
+                        -3.1597638800000007,
+                        -3.3096952373166313
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.81447,
+                        0.1705500000000001,
+                        0.91653
+                    ],
+                    "xyz": [
+                        -13.737135492978505,
+                        -2.5093021500000012,
+                        -6.291702422299936
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.68553,
+                        0.67055,
+                        0.08347000000000004
+                    ],
+                    "xyz": [
+                        -1.2510651038142953,
+                        -9.865802149999999,
+                        -5.94619360652611
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18552999999999997,
+                        0.82945,
+                        0.08347000000000004
+                    ],
+                    "xyz": [
+                        -1.251065103814295,
+                        -12.20369785,
+                        -1.5516936065261104
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31447,
+                        0.32945000000000013,
+                        0.9165300000000001
+                    ],
+                    "xyz": [
+                        -13.737135492978506,
+                        -4.8471978500000015,
+                        -1.8972024222999366
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.99037,
+                        0.18662,
+                        0.80823
+                    ],
+                    "xyz": [
+                        -12.113913368345845,
+                        -2.74574006,
+                        -7.940096432378074
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.50963,
+                        0.68662,
+                        0.19176999999999988
+                    ],
+                    "xyz": [
+                        -2.874287228446953,
+                        -10.10224006,
+                        -4.297799596447972
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.009629999999999916,
+                        0.81338,
+                        0.19176999999999988
+                    ],
+                    "xyz": [
+                        -2.874287228446953,
+                        -11.96725994,
+                        0.09670040355202901
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49037,
+                        0.31338,
+                        0.80823
+                    ],
+                    "xyz": [
+                        -12.113913368345845,
+                        -4.6107599399999994,
+                        -3.545596432378075
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.85598,
+                        0.2603900000000001,
+                        0.6898
+                    ],
+                    "xyz": [
+                        -10.338860771667674,
+                        -3.8311180700000014,
+                        -6.870930600684206
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64402,
+                        0.7603900000000001,
+                        0.31020000000000003
+                    ],
+                    "xyz": [
+                        -4.649339825125127,
+                        -11.187618070000001,
+                        -5.366965428141841
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14402000000000004,
+                        0.73961,
+                        0.31020000000000003
+                    ],
+                    "xyz": [
+                        -4.649339825125127,
+                        -10.881881929999999,
+                        -0.9724654281418404
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35597999999999985,
+                        0.2396100000000001,
+                        0.6898
+                    ],
+                    "xyz": [
+                        -10.338860771667674,
+                        -3.5253819300000013,
+                        -2.4764306006842056
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.95222,
+                        0.40863000000000005,
+                        0.6916599999999999
+                    ],
+                    "xyz": [
+                        -10.366738824777707,
+                        -6.01217319,
+                        -7.715025137297822
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5477799999999999,
+                        0.90863,
+                        0.30834000000000006
+                    ],
+                    "xyz": [
+                        -4.621461772015092,
+                        -13.368673189999999,
+                        -4.522870891528223
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.047780000000000045,
+                        0.59137,
+                        0.30834000000000006
+                    ],
+                    "xyz": [
+                        -4.621461772015093,
+                        -8.700826809999999,
+                        -0.12837089152822395
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45221999999999996,
+                        0.09137000000000006,
+                        0.6916599999999999
+                    ],
+                    "xyz": [
+                        -10.366738824777707,
+                        -1.3443268100000008,
+                        -3.320525137297823
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.76647,
+                        0.49446999999999997,
+                        0.75647
+                    ],
+                    "xyz": [
+                        -11.338124105455849,
+                        -7.275137109999999,
+                        -6.021183793926039
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.73353,
+                        0.99447,
+                        0.24353000000000002
+                    ],
+                    "xyz": [
+                        -3.65007649133695,
+                        -14.631637109999998,
+                        -6.216712234900008
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23353000000000002,
+                        0.50553,
+                        0.24353000000000002
+                    ],
+                    "xyz": [
+                        -3.6500764913369506,
+                        -7.43786289,
+                        -1.8222122349000076
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2664699999999999,
+                        0.005530000000000146,
+                        0.75647
+                    ],
+                    "xyz": [
+                        -11.338124105455849,
+                        -0.08136289000000214,
+                        -1.626683793926038
+                    ],
+                    "label": "Se"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Olav Foss and Vitalijus Janickis\",\n    title = \"  X-Ray crystal structure of a new red, monoclinic form of cyclo-octaselenium, Se$_{8}$\",\n    journal = \" Journal of the Chemical Society, Chemical Communications\",\n    volume = \"_journal_year\",\n    page_first = \"834\",\n    page_last = \"835\",\n    pages = \"834--835\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.854875"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP64",
+            "aflow": "A_mP64_14_16e",
+            "strukturbericht": "A_k",
+            "mineral": "red selenium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.9660000000000002,
+                        1.966,
+                        -1.619
+                    ],
+                    [
+                        1.9660000000000002,
+                        -1.966,
+                        -1.619
+                    ],
+                    [
+                        -1.966,
+                        -1.966,
+                        1.6189999999999998
+                    ]
+                ],
+                "a": 3.2173705102148245,
+                "b": 3.2173705102148245,
+                "c": 3.2173705102148245,
+                "alpha": 104.66791425736187,
+                "beta": 104.66791425736186,
+                "gamma": 119.57533618026953,
+                "volume": 25.030750256000005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pa",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pa"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  On the crystal structure of protactinium metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"698\",\n    page_last = \"700\",\n    pages = \"698--700\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.871890"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI2",
+            "aflow": "A_tI2_139_a",
+            "strukturbericht": "A_a",
+            "mineral": "Protactinium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.975,
+                        -2.975,
+                        0.0
+                    ],
+                    [
+                        -2.975,
+                        0.0,
+                        -2.975
+                    ],
+                    [
+                        0.0,
+                        -2.975,
+                        -2.975
+                    ]
+                ],
+                "a": 4.207285348059958,
+                "b": 4.207285348059958,
+                "c": 4.207285348059958,
+                "alpha": 60.00000000000001,
+                "beta": 60.00000000000001,
+                "gamma": 60.00000000000001,
+                "volume": 52.66121875
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.75
+                    ],
+                    "xyz": [
+                        -4.4625,
+                        -4.4625,
+                        -4.4625
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.25,
+                        0.24999999999999992
+                    ],
+                    "xyz": [
+                        -1.4875000000000003,
+                        -1.4875,
+                        -1.4874999999999998
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.975,
+                        -2.975,
+                        -2.975
+                    ],
+                    "label": "Mn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. J. Bradley and J. W. Rodgers\",\n    title = \"  The Crystal Structure of Heusler Alloys\",\n    journal = \" Proceedings of the Royal Society of London, Series A\",\n    volume = \"144\",\n    year = \"1934\",\n    page_first = \"340\",\n    page_last = \"359\",\n    pages = \"340--359\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.927768"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF16",
+            "aflow": "AB2C_cF16_225_a_c_b",
+            "strukturbericht": "L2_1",
+            "mineral": "Heusler"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5089550000000003,
+                        -2.613586726335096,
+                        -0.0
+                    ],
+                    [
+                        1.5089549999999994,
+                        -2.613586726335096,
+                        -0.0
+                    ],
+                    [
+                        -0.0,
+                        -1.7423911508900638,
+                        7.392343333333333
+                    ]
+                ],
+                "a": 3.0179100000000005,
+                "b": 3.01791,
+                "c": 7.594910590690174,
+                "alpha": 78.54023449682396,
+                "beta": 78.54023449682396,
+                "gamma": 59.999999999999986,
+                "volume": 58.30762193722329
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7777800000000002,
+                        0.77778,
+                        0.6666599999999998
+                    ],
+                    "xyz": [
+                        -9.616563923842135e-16,
+                        -5.2271734526701925,
+                        4.928179606599998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22222000000000053,
+                        0.22222000000000008,
+                        0.33333999999999975
+                    ],
+                    "xyz": [
+                        -8.692173935287429e-16,
+                        -1.7423911508900651,
+                        2.4641637267333314
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9166700000000001,
+                        0.9166700000000001,
+                        0.24998999999999982
+                    ],
+                    "xyz": [
+                        -8.036092470575796e-16,
+                        -5.227173452670192,
+                        1.8480119098999985
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6944400000000002,
+                        0.6944400000000002,
+                        0.9166799999999996
+                    ],
+                    "xyz": [
+                        -6.282117624323292e-16,
+                        -5.227173452670192,
+                        6.776413286799997
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1388900000000004,
+                        0.13889000000000018,
+                        0.5833299999999997
+                    ],
+                    "xyz": [
+                        -4.515813134986503e-16,
+                        -1.742391150890065,
+                        4.312175636633331
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical SiO2 Structure with 9R stacking\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2001\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.945763"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR6",
+            "aflow": "AB_hR6_160_3a_3a",
+            "strukturbericht": "None",
+            "mineral": "Moissanite 9R"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        4.95
+                    ],
+                    [
+                        -4.235,
+                        4.235,
+                        2.475
+                    ],
+                    [
+                        -4.234999999999999,
+                        -4.235,
+                        2.4749999999999996
+                    ]
+                ],
+                "a": 4.95,
+                "b": 6.48043787100841,
+                "c": 6.480437871008409,
+                "alpha": 81.61281007353335,
+                "beta": 67.54742180113966,
+                "gamma": 67.54742180113966,
+                "volume": 177.55872750000003
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        4.872471637758874e-17,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.1174999999999997,
+                        -2.1174999999999997,
+                        3.7125
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -6.352499999999999,
+                        -2.1175,
+                        3.7124999999999995
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -6.352499999999999,
+                        -2.1175,
+                        6.1875
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        4.872471637758874e-17,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.1174999999999997,
+                        -2.1174999999999997,
+                        1.2375000000000003
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.361,
+                        0.6389999999999998,
+                        0.639
+                    ],
+                    "xyz": [
+                        -5.412329999999999,
+                        -7.694200832020215e-16,
+                        4.949999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.639,
+                        0.36100000000000004,
+                        0.3609999999999999
+                    ],
+                    "xyz": [
+                        -3.0576699999999994,
+                        7.955103242807127e-16,
+                        4.95
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.6390000000000001,
+                        0.36099999999999993
+                    ],
+                    "xyz": [
+                        -4.235,
+                        1.177330000000001,
+                        2.475
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.36099999999999993,
+                        0.639
+                    ],
+                    "xyz": [
+                        -4.234999999999999,
+                        -1.1773300000000004,
+                        2.475
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.278,
+                        0.222,
+                        0.2219999999999999
+                    ],
+                    "xyz": [
+                        -1.8803399999999995,
+                        4.481848225879049e-16,
+                        2.4749999999999996
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.722,
+                        0.778,
+                        0.7780000000000001
+                    ],
+                    "xyz": [
+                        -6.58966,
+                        -6.76751987782609e-16,
+                        7.425000000000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.22199999999999992,
+                        0.778
+                    ],
+                    "xyz": [
+                        -4.234999999999999,
+                        -2.3546600000000004,
+                        4.949999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.778,
+                        0.22199999999999986
+                    ],
+                    "xyz": [
+                        -4.234999999999999,
+                        2.354660000000001,
+                        4.949999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Th",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Th"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"John V. Florio and R. E. Rundle and A. I. Snow\",\n    title = \"  Compounds of thorium with transition metals. I. The thorium-manganese system\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"449\",\n    page_last = \"457\",\n    pages = \"449--457\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.964355"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI26",
+            "aflow": "A12B_tI26_139_fij_a",
+            "strukturbericht": "D2_b",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.43827177710238e-16,
+                        3.982,
+                        2.43827177710238e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.329
+                    ],
+                    [
+                        11.18,
+                        -0.0,
+                        6.845775607233704e-16
+                    ]
+                ],
+                "a": 3.982,
+                "b": 4.329,
+                "c": 11.18,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 192.72171204
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.3806,
+                        0.61937
+                    ],
+                    "xyz": [
+                        6.9245566,
+                        0.9955,
+                        1.6476174000000003
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.11940000000000002,
+                        0.11936999999999998
+                    ],
+                    "xyz": [
+                        1.3345565999999995,
+                        0.9955,
+                        0.5168826000000002
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.6194,
+                        0.38063
+                    ],
+                    "xyz": [
+                        4.2554434,
+                        2.9865000000000004,
+                        2.6813826
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.8806,
+                        0.8806300000000001
+                    ],
+                    "xyz": [
+                        9.8454434,
+                        2.9865000000000004,
+                        3.8121174000000004
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.0201,
+                        0.3507
+                    ],
+                    "xyz": [
+                        3.920826,
+                        0.9955,
+                        0.0870129000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.47989999999999994,
+                        0.8507
+                    ],
+                    "xyz": [
+                        9.510826,
+                        0.9955,
+                        2.0774871
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.9799,
+                        0.6493
+                    ],
+                    "xyz": [
+                        7.259174,
+                        2.9865000000000004,
+                        4.241987100000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.5201,
+                        0.14930000000000002
+                    ],
+                    "xyz": [
+                        1.669174,
+                        2.9865000000000004,
+                        2.2515129000000003
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Sylvie Del Bucchia and Jean-Claude Jumas and Maurice Maurin\",\n    title = \"  Contribution \\`{a} l'\\'{e}tude de compos\\'{e}s sulfur\\'{e}s d'\\'{e}tain(II): affinement de la structure de SnS\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"37\",\n    year = \"1981\",\n    page_first = \"1903\",\n    page_last = \"1905\",\n    pages = \"1903--1905\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:09.974086"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_62_c_c",
+            "strukturbericht": "B29",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        7.5937,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -4.649800199342629e-16,
+                        7.5937,
+                        4.649800199342629e-16
+                    ],
+                    [
+                        -3.79685,
+                        -3.79685,
+                        16.176
+                    ]
+                ],
+                "a": 7.5937,
+                "b": 7.5937,
+                "c": 17.04391726819278,
+                "alpha": 102.8716998457375,
+                "beta": 102.8716998457375,
+                "gamma": 90.0,
+                "volume": 932.7773882654399
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.49999999999999994,
+                        1.0
+                    ],
+                    "xyz": [
+                        3.79685,
+                        -4.440892098500626e-16,
+                        16.176
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.695274999999999,
+                        5.6952750000000005,
+                        8.088
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0655999656680415e-17,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.898425,
+                        -1.898425,
+                        8.088
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20440000000000008,
+                        0.4544,
+                        0.40880000000000016
+                    ],
+                    "xyz": [
+                        -1.4873527298675527e-16,
+                        1.8984249999999994,
+                        6.612748800000002
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7956000000000001,
+                        0.5455999999999999,
+                        0.5912000000000002
+                    ],
+                    "xyz": [
+                        3.7968499999999996,
+                        1.8984249999999985,
+                        9.563251200000002
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5456,
+                        0.7955999999999999,
+                        0.09119999999999995
+                    ],
+                    "xyz": [
+                        3.79685,
+                        5.695274999999999,
+                        1.4752511999999993
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4544000000000001,
+                        0.20440000000000014,
+                        0.9088000000000002
+                    ],
+                    "xyz": [
+                        -1.4873527298675527e-16,
+                        -1.8984249999999996,
+                        14.700748800000001
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33240000000000003,
+                        0.8525,
+                        0.6648000000000001
+                    ],
+                    "xyz": [
+                        -4.153440968934774e-16,
+                        3.94948337,
+                        10.753804800000001
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6676,
+                        0.14749999999999974,
+                        0.33519999999999994
+                    ],
+                    "xyz": [
+                        3.7968500000000005,
+                        -0.1526333700000018,
+                        5.422195199999998
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6676,
+                        0.6876999999999999,
+                        0.33519999999999994
+                    ],
+                    "xyz": [
+                        3.7968500000000005,
+                        3.949483369999999,
+                        5.422195199999999
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3324000000000001,
+                        0.3123,
+                        0.6648000000000002
+                    ],
+                    "xyz": [
+                        5.129929370184526e-17,
+                        -0.1526333700000006,
+                        10.753804800000001
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1475,
+                        0.6675999999999999,
+                        0.8351999999999999
+                    ],
+                    "xyz": [
+                        -2.0510583700000002,
+                        1.8984249999999996,
+                        13.510195199999998
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3123,
+                        0.33240000000000003,
+                        0.16480000000000009
+                    ],
+                    "xyz": [
+                        1.7457916299999998,
+                        1.898425,
+                        2.6658048000000014
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8525,
+                        0.3324,
+                        0.16480000000000006
+                    ],
+                    "xyz": [
+                        5.84790837,
+                        1.8984249999999996,
+                        2.665804800000001
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6877,
+                        0.6675999999999999,
+                        0.8352
+                    ],
+                    "xyz": [
+                        2.0510583699999994,
+                        1.8984249999999991,
+                        13.5101952
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2546999999999999,
+                        0.7706999999999999,
+                        0.5093999999999999
+                    ],
+                    "xyz": [
+                        -4.805415088071641e-16,
+                        3.9183491999999998,
+                        8.240054399999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7453000000000001,
+                        0.22929999999999984,
+                        0.49060000000000015
+                    ],
+                    "xyz": [
+                        3.79685,
+                        -0.12149920000000188,
+                        7.935945600000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7453000000000001,
+                        0.7613,
+                        0.49060000000000015
+                    ],
+                    "xyz": [
+                        3.79685,
+                        3.9183491999999998,
+                        7.935945600000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2546999999999999,
+                        0.2386999999999999,
+                        0.5093999999999999
+                    ],
+                    "xyz": [
+                        -3.645229895710144e-17,
+                        -0.12149920000000018,
+                        8.240054399999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22930000000000006,
+                        0.7453000000000001,
+                        0.9906000000000001
+                    ],
+                    "xyz": [
+                        -2.0199242000000006,
+                        1.8984249999999998,
+                        16.0239456
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23869999999999988,
+                        0.2546999999999999,
+                        0.009399999999999867
+                    ],
+                    "xyz": [
+                        1.7769257999999994,
+                        1.898425,
+                        0.15205439999999795
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7706999999999999,
+                        0.2546999999999999,
+                        0.009399999999999853
+                    ],
+                    "xyz": [
+                        5.8167742,
+                        1.898425,
+                        0.15205439999999773
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7613000000000001,
+                        0.7453000000000001,
+                        0.9906000000000003
+                    ],
+                    "xyz": [
+                        2.0199242,
+                        1.8984249999999994,
+                        16.023945600000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08590000000000005,
+                        0.5799000000000001,
+                        0.1718000000000001
+                    ],
+                    "xyz": [
+                        -2.503467588788055e-16,
+                        3.7512878,
+                        2.7790368000000014
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9141,
+                        0.4200999999999999,
+                        0.8282
+                    ],
+                    "xyz": [
+                        3.7968500000000005,
+                        0.04556219999999905,
+                        13.3969632
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9141,
+                        0.9080999999999999,
+                        0.8282
+                    ],
+                    "xyz": [
+                        3.7968500000000005,
+                        3.7512877999999996,
+                        13.3969632
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08590000000000006,
+                        0.09190000000000005,
+                        0.17180000000000012
+                    ],
+                    "xyz": [
+                        -2.2663608767459216e-17,
+                        0.045562199999999976,
+                        2.779036800000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4201000000000001,
+                        0.9141000000000001,
+                        0.32820000000000016
+                    ],
+                    "xyz": [
+                        1.9439871999999996,
+                        5.6952750000000005,
+                        5.308963200000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09189999999999984,
+                        0.08589999999999982,
+                        0.6717999999999997
+                    ],
+                    "xyz": [
+                        -1.8528628000000003,
+                        -1.8984250000000003,
+                        10.867036799999994
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5798999999999999,
+                        0.08589999999999987,
+                        0.6717999999999998
+                    ],
+                    "xyz": [
+                        1.8528627999999991,
+                        -1.8984250000000005,
+                        10.867036799999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9081,
+                        0.9141,
+                        0.32820000000000005
+                    ],
+                    "xyz": [
+                        5.6497128000000005,
+                        5.6952750000000005,
+                        5.308963200000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4164,
+                        0.8830999999999999,
+                        0.8328
+                    ],
+                    "xyz": [
+                        -6.326443191539965e-16,
+                        3.54397979,
+                        13.4713728
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5836,
+                        0.1169,
+                        0.16720000000000002
+                    ],
+                    "xyz": [
+                        3.79685,
+                        0.25287020999999993,
+                        2.7046272
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5836,
+                        0.5502999999999998,
+                        0.16720000000000002
+                    ],
+                    "xyz": [
+                        3.79685,
+                        3.543979789999998,
+                        2.7046272000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4164,
+                        0.4497,
+                        0.8328
+                    ],
+                    "xyz": [
+                        -1.8855510930393393e-16,
+                        0.25287021000000004,
+                        13.4713728
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1169,
+                        0.5836000000000001,
+                        0.6672
+                    ],
+                    "xyz": [
+                        -1.6455547900000003,
+                        1.8984250000000011,
+                        10.7926272
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4496999999999999,
+                        0.41640000000000005,
+                        0.3327999999999999
+                    ],
+                    "xyz": [
+                        2.15129521,
+                        1.8984250000000007,
+                        5.383372799999997
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8830999999999999,
+                        0.41639999999999966,
+                        0.33279999999999976
+                    ],
+                    "xyz": [
+                        5.44240479,
+                        1.8984249999999985,
+                        5.383372799999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5503,
+                        0.5835999999999999,
+                        0.6672000000000001
+                    ],
+                    "xyz": [
+                        1.6455547899999996,
+                        1.898424999999999,
+                        10.792627200000002
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Niyum S Rampersadh and Andrew M Venter and David G Billing\",\n    title = \"  Rietveld refinement of In$_2$S$_3$ using neutron and X-ray powder diffraction data\",\n    journal = \" Physica B\",\n    volume = \"350\",\n    year = \"2004\",\n    page_first = \"e383\",\n    page_last = \"e385\",\n    pages = \"e383--e385\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.007349"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI80",
+            "aflow": "A2B3_tI80_141_ceh_3h",
+            "strukturbericht": "None",
+            "mineral": "beta indium sulfide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.325
+                    ],
+                    [
+                        3.651284431657834e-16,
+                        -5.963,
+                        -3.651284431657834e-16
+                    ],
+                    [
+                        -12.735,
+                        0.0,
+                        -7.797938493570771e-16
+                    ]
+                ],
+                "a": 4.325,
+                "b": 5.963,
+                "c": 12.735,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 328.435331625
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5529999999999999,
+                        0.75,
+                        0.1259999999999999
+                    ],
+                    "xyz": [
+                        -1.6046099999999983,
+                        -4.47225,
+                        -2.391725
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9470000000000001,
+                        0.75,
+                        0.6259999999999999
+                    ],
+                    "xyz": [
+                        -7.972109999999998,
+                        -4.47225,
+                        -4.0957750000000015
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44700000000000006,
+                        0.25,
+                        0.874
+                    ],
+                    "xyz": [
+                        -11.13039,
+                        -1.49075,
+                        -1.933275000000001
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.052999999999999825,
+                        0.25,
+                        0.374
+                    ],
+                    "xyz": [
+                        -4.76289,
+                        -1.49075,
+                        -0.22922499999999965
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.75,
+                        0.267
+                    ],
+                    "xyz": [
+                        -3.400245,
+                        -4.47225,
+                        -3.7843750000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.75,
+                        0.7669999999999999
+                    ],
+                    "xyz": [
+                        -9.767744999999998,
+                        -4.47225,
+                        -2.703125000000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.25,
+                        0.733
+                    ],
+                    "xyz": [
+                        -9.334755,
+                        -1.49075,
+                        -0.5406250000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.25,
+                        0.23299999999999998
+                    ],
+                    "xyz": [
+                        -2.9672549999999998,
+                        -1.49075,
+                        -1.6218750000000004
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.278,
+                        0.75,
+                        0.492
+                    ],
+                    "xyz": [
+                        -6.265619999999999,
+                        -4.47225,
+                        -1.202350000000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22199999999999986,
+                        0.75,
+                        0.992
+                    ],
+                    "xyz": [
+                        -12.63312,
+                        -4.47225,
+                        -0.9601500000000005
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.722,
+                        0.25,
+                        0.508
+                    ],
+                    "xyz": [
+                        -6.46938,
+                        -1.49075,
+                        -3.1226500000000006
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.778,
+                        0.25,
+                        0.007999999999999896
+                    ],
+                    "xyz": [
+                        -0.10187999999999858,
+                        -1.49075,
+                        -3.36485
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Braekken and W. Scholten\",\n    title = \"  Die Kristallstruktur des Quecksilberchloride HgCl$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"89\",\n    year = \"1934\",\n    page_first = \"448\",\n    page_last = \"455\",\n    pages = \"448--455\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.018457"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP12",
+            "aflow": "A2B_oP12_62_2c_c",
+            "strukturbericht": "C25",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2320000000000004,
+                        -2.1338865949248573,
+                        -3.017529713099078e-16
+                    ],
+                    [
+                        -1.2319999999999995,
+                        2.1338865949248573,
+                        1.508764856549539e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.711
+                    ]
+                ],
+                "a": 2.4640000000000004,
+                "b": 2.4640000000000004,
+                "c": 6.711,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 35.285743880564326
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.033250000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.6777499999999994
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.2320123200000002,
+                        -0.7112884186863028,
+                        -5.033250000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -1.2320123199999995,
+                        0.7112884186863027,
+                        -1.6777499999999994
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter Trucano and Ruey Chen\",\n    title = \"  Structure of graphite by neutron diffraction\",\n    journal = \" Nature\",\n    volume = \"258\",\n    year = \"1975\",\n    page_first = \"136\",\n    page_last = \"137\",\n    pages = \"136--137\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.029723"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "A_hP4_194_bc",
+            "strukturbericht": "A9",
+            "mineral": "Graphite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.7899999999999996,
+                        -3.79,
+                        3.7899999999999996
+                    ],
+                    [
+                        -3.7900000000000005,
+                        3.79,
+                        -3.79
+                    ],
+                    [
+                        3.7900000000000005,
+                        -3.79,
+                        -3.79
+                    ]
+                ],
+                "a": 6.564472560686045,
+                "b": 6.5644725606860455,
+                "c": 6.5644725606860455,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 217.759756
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6569,
+                        0.15030000000000004,
+                        0.8072000000000004
+                    ],
+                    "xyz": [
+                        1.7505001892459406e-15,
+                        -4.9793020000000014,
+                        -1.1392740000000017
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34310000000000007,
+                        0.8496999999999999,
+                        0.19279999999999997
+                    ],
+                    "xyz": [
+                        -3.7900000000000005,
+                        1.1893019999999996,
+                        -2.6507259999999992
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6569000000000002,
+                        0.8496999999999999,
+                        0.5066
+                    ],
+                    "xyz": [
+                        -3.7899999999999996,
+                        -1.1893020000000012,
+                        -2.6507259999999997
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34309999999999996,
+                        0.15030000000000013,
+                        0.4934000000000003
+                    ],
+                    "xyz": [
+                        9.383036569943216e-16,
+                        -2.6006980000000004,
+                        -1.139274000000002
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8072,
+                        0.6569,
+                        0.15030000000000004
+                    ],
+                    "xyz": [
+                        -4.979302,
+                        -1.1392740000000001,
+                        -7.80830511359909e-16
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5066000000000002,
+                        0.6569,
+                        0.8497
+                    ],
+                    "xyz": [
+                        -1.1893019999999999,
+                        -2.6507260000000006,
+                        -3.79
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49340000000000006,
+                        0.34309999999999985,
+                        0.1503000000000001
+                    ],
+                    "xyz": [
+                        -2.600697999999999,
+                        -1.139274000000001,
+                        1.1900525009878038e-16
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1928000000000002,
+                        0.34310000000000007,
+                        0.8497000000000003
+                    ],
+                    "xyz": [
+                        1.1893020000000005,
+                        -2.650726000000002,
+                        -3.790000000000001
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1503000000000002,
+                        0.8072,
+                        0.6569
+                    ],
+                    "xyz": [
+                        -1.1392740000000006,
+                        -7.805098789503973e-16,
+                        -4.979302
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1503000000000001,
+                        0.49339999999999995,
+                        0.34310000000000007
+                    ],
+                    "xyz": [
+                        -1.1392740000000001,
+                        -7.504876720076936e-16,
+                        -2.600698
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8496999999999999,
+                        0.19279999999999994,
+                        0.3431000000000001
+                    ],
+                    "xyz": [
+                        -2.650725999999999,
+                        -3.790000000000001,
+                        1.1893019999999994
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8496999999999999,
+                        0.5065999999999999,
+                        0.6569000000000002
+                    ],
+                    "xyz": [
+                        -2.6507259999999984,
+                        -3.7900000000000005,
+                        -1.189302000000001
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000001,
+                        0.5000000000000001,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -1.8950000000000002,
+                        -1.8950000000000005,
+                        -1.8950000000000007
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        1.1102230246251565e-16,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        1.8950000000000002,
+                        -1.895000000000001,
+                        -1.895000000000001
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.5000000000000002,
+                        2.220446049250313e-16
+                    ],
+                    "xyz": [
+                        -1.8950000000000007,
+                        1.8949999999999996,
+                        -1.8950000000000014
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        3.244692699804894e-17,
+                        8.504374278966572e-17
+                    ],
+                    "xyz": [
+                        -1.8949999999999998,
+                        -1.895,
+                        1.8949999999999994
+                    ],
+                    "label": "Co"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Neil Mandel and Jerry Donohue\",\n    title = \"  The refinement of the crystal structure of skutterudite, CoAs$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"27\",\n    year = \"1971\",\n    page_first = \"2288\",\n    page_last = \"2289\",\n    pages = \"2288--2289\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.050431"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI32",
+            "aflow": "A3B_cI32_204_g_c",
+            "strukturbericht": "D0_2",
+            "mineral": "Skutterudite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.5944991240421826,
+                        -2.2035,
+                        0.00250943419467309
+                    ],
+                    [
+                        -3.594499124042183,
+                        2.2035,
+                        0.00250943419467336
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.069
+                    ]
+                ],
+                "a": 4.2161407115987,
+                "b": 4.2161407115987,
+                "c": 5.069,
+                "alpha": 90.03410227661858,
+                "beta": 90.03410227661858,
+                "gamma": 63.018251175751615,
+                "volume": 80.29781427540563
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31210000000000004,
+                        0.31210000000000004,
+                        0.7111000000000001
+                    ],
+                    "xyz": [
+                        -2.243686353227131,
+                        1.8201973261966487e-17,
+                        -3.6029995111756854
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6879,
+                        0.6879,
+                        0.28889999999999993
+                    ],
+                    "xyz": [
+                        -4.945311894857235,
+                        9.282032920054917e-17,
+                        -1.4609816204349682
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. Reithmayer and W. Steurer and H. Schulz and J. L. de Boer\",\n    title = \"  High-pressure single-crystal structure study on calaverite, AuTe$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"49\",\n    year = \"1993\",\n    page_first = \"6\",\n    page_last = \"11\",\n    pages = \"6--11\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.058612"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC6",
+            "aflow": "AB2_mC6_12_a_i",
+            "strukturbericht": "C34",
+            "mineral": "Calaverite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.6046500000000006,
+                        -2.7793353283653994,
+                        -3.9302589725036003e-16
+                    ],
+                    [
+                        -1.6046499999999992,
+                        2.7793353283653994,
+                        1.9651294862518002e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.2106
+                    ]
+                ],
+                "a": 3.2093000000000007,
+                "b": 3.2093000000000003,
+                "c": 5.2106,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 46.47709756169482
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.6046660465,
+                        -0.9264358450040386,
+                        -3.9079500000000005
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.6046660465,
+                        0.9264358450040386,
+                        -1.30265
+                    ],
+                    "label": "Mg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. W. von Batchelder and R. F. Raeuchle\",\n    title = \"  Lattice Constants and Brillouin Zone Overlap in Dilute Magnesium Alloys\",\n    journal = \" Physical Review\",\n    volume = \"105\",\n    year = \"1957\",\n    page_first = \"59\",\n    page_last = \"61\",\n    pages = \"59--61\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.066599"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP2",
+            "aflow": "A_hP2_194_c",
+            "strukturbericht": "A3",
+            "mineral": "Magnesium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.247
+                    ],
+                    [
+                        -2.6475000000000013,
+                        -4.585604513038604,
+                        -6.484504801485235e-16
+                    ],
+                    [
+                        -2.6474999999999986,
+                        4.585604513038604,
+                        3.2422524007426175e-16
+                    ]
+                ],
+                "a": 4.247,
+                "b": 5.295000000000002,
+                "c": 5.295,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 103.12045523260285
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.16080000000000017,
+                        0.8392
+                    ],
+                    "xyz": [
+                        -2.6474999999999995,
+                        3.1108741016453876,
+                        -3.1852499999999995
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.8392,
+                        0.6784000000000001
+                    ],
+                    "xyz": [
+                        -4.0178460000000005,
+                        -0.7373652056966066,
+                        -1.0617500000000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6784,
+                        0.8392
+                    ],
+                    "xyz": [
+                        -4.017846,
+                        0.737365205696607,
+                        -3.18525
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.8392,
+                        0.16079999999999997
+                    ],
+                    "xyz": [
+                        -2.647500000000001,
+                        -3.1108741016453885,
+                        -1.0617500000000009
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.16079999999999994,
+                        0.3215999999999998
+                    ],
+                    "xyz": [
+                        -1.277153999999999,
+                        0.7373652056966067,
+                        -3.18525
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.3216,
+                        0.16080000000000008
+                    ],
+                    "xyz": [
+                        -1.2771540000000003,
+                        -0.7373652056966071,
+                        -1.0617500000000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6666699999999999,
+                        0.33333999999999997
+                    ],
+                    "xyz": [
+                        -2.647526475,
+                        -1.5285195523311572,
+                        -3.1852500000000004
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.33333999999999997,
+                        0.6666699999999999
+                    ],
+                    "xyz": [
+                        -2.647526474999999,
+                        1.5285195523311572,
+                        -1.06175
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Andrei L. Lyubimtsev and Alexey I. Baranov and Andreas Fischer and Lars Kloo and Boris A. Popovkin\",\n    title = \"  The structure and bonding of Ni$_3$Sn\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"340\",\n    year = \"2002\",\n    page_first = \"167\",\n    page_last = \"172\",\n    pages = \"167--172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.078336"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "A3B_hP8_194_h_c",
+            "strukturbericht": "D0_19",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.145,
+                        0.0,
+                        2.538080491232889e-16
+                    ],
+                    [
+                        -2.538080491232889e-16,
+                        4.145,
+                        2.538080491232889e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.145
+                    ]
+                ],
+                "a": 4.145,
+                "b": 4.145,
+                "c": 4.145,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 71.21534862499999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2117,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.8774964999999998,
+                        2.0725,
+                        2.0725
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7883,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.2675034999999997,
+                        2.0725,
+                        2.0725000000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.2117
+                    ],
+                    "xyz": [
+                        2.0725,
+                        2.0725,
+                        0.8774965000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.7883
+                    ],
+                    "xyz": [
+                        2.0725,
+                        2.0725,
+                        3.2675035
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.2117,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.0725,
+                        0.8774964999999999,
+                        2.0725
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.7883,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.0725,
+                        3.2675034999999997,
+                        2.0725000000000002
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Z. Yahia and S. Turrell and G. Turrell and J. P. Mercurio\",\n    title = \"  Infrared and Raman spectra of hexaborides: force-field calculations, and isotopic effects\",\n    journal = \" Journal of Molecular Structure\",\n    volume = \"224\",\n    year = \"1990\",\n    page_first = \"303\",\n    page_last = \"312\",\n    pages = \"303--312\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.090396"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP7",
+            "aflow": "A6B_cP7_221_f_a",
+            "strukturbericht": "D2_1",
+            "mineral": "Calcium hexaboride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.38035,
+                        -4.122887139796577,
+                        -1.7763568394002505e-15
+                    ],
+                    [
+                        2.380349999999999,
+                        -4.122887139796577,
+                        -0.0
+                    ],
+                    [
+                        -0.0,
+                        -2.7485914265310516,
+                        4.3315666666666655
+                    ]
+                ],
+                "a": 4.7607,
+                "b": 4.7607,
+                "c": 5.13003163906206,
+                "alpha": 62.35428390251283,
+                "beta": 62.35428390251286,
+                "gamma": 59.99999999999999,
+                "volume": 85.01924899697006
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64784,
+                        0.64784,
+                        0.056480000000000086
+                    ],
+                    "xyz": [
+                        -5.407159662240701e-16,
+                        -5.497182853062103,
+                        0.24464688533333248
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8521599999999999,
+                        0.85216,
+                        0.44352000000000014
+                    ],
+                    "xyz": [
+                        -5.695070584010864e-16,
+                        -8.245774279593155,
+                        1.9211364479999986
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35216000000000003,
+                        0.3521599999999999,
+                        0.9435200000000001
+                    ],
+                    "xyz": [
+                        -6.1173439114270415e-16,
+                        -5.497182853062103,
+                        4.086919781333332
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14783999999999997,
+                        0.14783999999999975,
+                        0.5564800000000001
+                    ],
+                    "xyz": [
+                        -6.806817829385634e-16,
+                        -2.7485914265310507,
+                        2.410430218666666
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4439000000000002,
+                        0.05610000000000015,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -0.9230997300000002,
+                        -4.122887139796578,
+                        3.2486749999999978
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.44389999999999996,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.7286251350000005,
+                        -6.983758526101422,
+                        3.2486749999999978
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05610000000000026,
+                        0.7499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.6517248649999985,
+                        -5.38490289328831,
+                        3.248674999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5561,
+                        0.9438999999999997,
+                        0.2500000000000002
+                    ],
+                    "xyz": [
+                        0.9230997299999983,
+                        -6.871478566327629,
+                        1.0828916666666664
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5560999999999998,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.728625134999999,
+                        -4.010607180022783,
+                        1.082891666666666
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9439000000000002,
+                        0.2500000000000001,
+                        0.24999999999999967
+                    ],
+                    "xyz": [
+                        -1.6517248650000003,
+                        -5.609462812835896,
+                        1.0828916666666633
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Larry W. Finger and Robert M. Hazen\",\n    title = \"  Crystal structure and compression of ruby to 46 kbar\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"49\",\n    year = \"1978\",\n    page_first = \"5823\",\n    page_last = \"5826\",\n    pages = \"5823--5826\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.112456"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR10",
+            "aflow": "A2B3_hR10_167_c_e",
+            "strukturbericht": "D5_1",
+            "mineral": "Corundum"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -3.437
+                    ],
+                    [
+                        -2.9385000000000012,
+                        -5.089631298041147,
+                        -7.197249238588995e-16
+                    ],
+                    [
+                        -2.9384999999999986,
+                        5.089631298041147,
+                        3.5986246192944974e-16
+                    ]
+                ],
+                "a": 3.437,
+                "b": 5.877000000000002,
+                "c": 5.877000000000001,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 102.80672990732634
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.744,
+                        0.744
+                    ],
+                    "xyz": [
+                        -4.372488,
+                        2.0735609870193016e-16,
+                        -3.437
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.9581485783426914e-33,
+                        8.046445608326203e-18,
+                        0.256
+                    ],
+                    "xyz": [
+                        -0.7522559999999997,
+                        1.3029456122985337,
+                        9.212479025393911e-17
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.256,
+                        4.3124987849432927e-19
+                    ],
+                    "xyz": [
+                        -0.7522560000000004,
+                        -1.3029456122985337,
+                        -3.437
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.41100000000000003,
+                        0.41100000000000003
+                    ],
+                    "xyz": [
+                        -2.415447,
+                        1.9915333980112253e-16,
+                        -1.7185
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.2325222017741101e-17,
+                        0.5890000000000001
+                    ],
+                    "xyz": [
+                        -1.7307764999999995,
+                        2.997792834546236,
+                        -1.7184999999999997
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.589,
+                        2.8411796493779676e-17
+                    ],
+                    "xyz": [
+                        -1.7307765000000006,
+                        -2.9977928345462357,
+                        -1.7185000000000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.7185
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.66667,
+                        0.33333999999999997
+                    ],
+                    "xyz": [
+                        -2.9385293850000003,
+                        -1.6965268005760556,
+                        -3.4370000000000003
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.33333999999999997,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -2.9385293849999994,
+                        1.6965268005760556,
+                        -3.437
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Hironobu Fujii and Shigehiro Komura and Takayoshi Takeda and Tetsuhiko Okamoto and Yuji Ito and Jun Akimitsu\",\n    title = \"  Polarized Neutron Diffraction Study of Fe$_2$P Single Crystal\",\n    journal = \" Journal of the Physical Society of Japan\",\n    volume = \"46\",\n    year = \"1979\",\n    page_first = \"1616\",\n    page_last = \"1621\",\n    pages = \"1616--1621\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.123851"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "A2B_hP9_189_fg_bc",
+            "strukturbericht": "C22",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.207,
+                        0.0,
+                        2.5760445420064574e-16
+                    ],
+                    [
+                        -2.5760445420064574e-16,
+                        4.207,
+                        2.5760445420064574e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.795
+                    ]
+                ],
+                "a": 4.207,
+                "b": 4.207,
+                "c": 6.795,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 120.26367895499999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.1035,
+                        2.1035,
+                        2.5760445420064574e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.312
+                    ],
+                    "xyz": [
+                        -1.2880222710032287e-16,
+                        2.1035,
+                        2.12004
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.688
+                    ],
+                    "xyz": [
+                        -1.2880222710032287e-16,
+                        2.1035,
+                        4.67496
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.688
+                    ],
+                    "xyz": [
+                        2.1035,
+                        0.0,
+                        4.67496
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.312
+                    ],
+                    "xyz": [
+                        2.1035,
+                        0.0,
+                        2.12004
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        3.3975
+                    ],
+                    "label": "Co"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Yu.N Grin and Ya.P. Yarmolyuk and E. I. Gladyshevskii\",\n    title = \"  Kristallicheskie struktury soedinenij R$_2$COGa$_8$ (R=Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu, Y) i RCoGa$_5$ (R=Gd, Tb, Dy, Ho, Er, Tm, Lu, Y)\",\n    journal = \" Kristallografiya\",\n    volume = \"24\",\n    year = \"1979\",\n    page_first = \"242\",\n    page_last = \"246\",\n    pages = \"242--246\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.136363"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP7",
+            "aflow": "AB5C_tP7_123_b_ci_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.505500000000001,
+                        -2.6076024907949455,
+                        -0.0
+                    ],
+                    [
+                        1.5054999999999992,
+                        -2.6076024907949455,
+                        -0.0
+                    ],
+                    [
+                        -6.661338147750939e-16,
+                        -1.7384016605299637,
+                        6.976666666666667
+                    ]
+                ],
+                "a": 3.011000000000001,
+                "b": 3.011,
+                "c": 7.189987351248339,
+                "alpha": 77.91348623246212,
+                "beta": 77.91348623246212,
+                "gamma": 59.999999999999986,
+                "volume": 54.77723623949012
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8140000000000001,
+                        0.8140000000000001,
+                        0.5579999999999999
+                    ],
+                    "xyz": [
+                        -1.7756001113866659e-15,
+                        -5.215204981589891,
+                        3.8929799999999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18599999999999994,
+                        0.18599999999999994,
+                        0.44200000000000017
+                    ],
+                    "xyz": [
+                        -6.113793915574207e-16,
+                        -1.7384016605299637,
+                        3.083686666666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.66667,
+                        0.9999900000000002
+                    ],
+                    "xyz": [
+                        -1.720527222914825e-15,
+                        -5.215204981589891,
+                        6.976596900000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333300000000001,
+                        0.3333300000000001,
+                        9.999999999621423e-06
+                    ],
+                    "xyz": [
+                        -5.54819354903202e-16,
+                        -1.7384016605299637,
+                        6.976666666402545e-05
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.925,
+                        0.925,
+                        0.22499999999999987
+                    ],
+                    "xyz": [
+                        -1.8260726264429647e-15,
+                        -5.215204981589891,
+                        1.569749999999999
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07499999999999973,
+                        0.07499999999999984,
+                        0.7750000000000004
+                    ],
+                    "xyz": [
+                        -4.782507723177787e-16,
+                        -1.7384016605299633,
+                        5.406916666666669
+                    ],
+                    "label": "Mo"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structures of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.168185"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR7",
+            "aflow": "A5B2_hR7_166_a2c_c",
+            "strukturbericht": "D8_i",
+            "mineral": "Molybdenum Boride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.09705586654747e-16,
+                        -6.691,
+                        -4.09705586654747e-16
+                    ],
+                    [
+                        -6.707,
+                        0.0,
+                        -4.1068530409406487e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.621
+                    ]
+                ],
+                "a": 6.691,
+                "b": 6.707,
+                "c": 7.621,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 342.00408847700004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.792,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.3119439999999996,
+                        -5.01825,
+                        -7.621000000000001
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.20799999999999985,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.395055999999999,
+                        -1.6727499999999993,
+                        -3.8105
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.20799999999999985,
+                        2.0299939269003207e-33
+                    ],
+                    "xyz": [
+                        -1.395055999999999,
+                        -1.6727499999999993,
+                        -1.8784893991525216e-16
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.792,
+                        0.5
+                    ],
+                    "xyz": [
+                        -5.3119439999999996,
+                        -5.01825,
+                        -3.8105000000000007
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7129,
+                        0.22960000000000003,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.5399272,
+                        -4.7700138999999995,
+                        -5.715750000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7871,
+                        0.22960000000000003,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.5399271999999997,
+                        -5.2664861,
+                        -1.9052500000000006
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21289999999999998,
+                        0.7704,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.1670728,
+                        -1.4245138999999998,
+                        -5.715750000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2871,
+                        0.7704,
+                        0.25
+                    ],
+                    "xyz": [
+                        -5.1670728,
+                        -1.9209861000000001,
+                        -1.9052500000000006
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8913,
+                        0.395,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.6492649999999998,
+                        -5.963688299999999,
+                        -5.715750000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6087,
+                        0.395,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.6492649999999998,
+                        -4.0728117,
+                        -1.9052500000000006
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3913,
+                        0.605,
+                        0.75
+                    ],
+                    "xyz": [
+                        -4.057734999999999,
+                        -2.6181883,
+                        -5.715750000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10870000000000002,
+                        0.605,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.057735,
+                        -0.7273117000000001,
+                        -1.9052500000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5846,
+                        0.11099999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.7444769999999996,
+                        -3.9115585999999998,
+                        -5.715750000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9154,
+                        0.11099999999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        -0.7444769999999995,
+                        -6.1249414,
+                        -1.9052500000000006
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0845999999999999,
+                        0.889,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.962523,
+                        -0.5660585999999993,
+                        -5.715750000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4154,
+                        0.889,
+                        0.25
+                    ],
+                    "xyz": [
+                        -5.962523,
+                        -2.7794414,
+                        -1.9052500000000006
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"D. J. Cookson and M. M. Elcombe and T. R. Finlayson\",\n    title = \"  Phonon dispersion relations for potassium thiocyanate at and above room temperature\",\n    journal = \" Journal of Physics: Condensed Matter\",\n    volume = \"4\",\n    year = \"1992\",\n    page_first = \"7851\",\n    page_last = \"7864\",\n    pages = \"7851--7864\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.180298"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "ABCD_oP16_57_d_c_d_d",
+            "strukturbericht": "F5_9",
+            "mineral": "Potassium thiocyanate"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        3.564
+                    ],
+                    [
+                        -2.86,
+                        2.86,
+                        1.782
+                    ],
+                    [
+                        -2.8599999999999994,
+                        -2.86,
+                        1.7819999999999996
+                    ]
+                ],
+                "a": 3.564,
+                "b": 4.419810403173421,
+                "c": 4.419810403173421,
+                "alpha": 80.64460195267887,
+                "beta": 66.22257800716409,
+                "gamma": 66.22257800716409,
+                "volume": 58.30418879999999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3999999999999999,
+                        0.4000000000000002,
+                        0.7999999999999998
+                    ],
+                    "xyz": [
+                        -3.4319999999999995,
+                        -1.1439999999999988,
+                        3.5639999999999996
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6000000000000001,
+                        0.6,
+                        0.20000000000000007
+                    ],
+                    "xyz": [
+                        -2.2880000000000003,
+                        1.144,
+                        3.564
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19999999999999996,
+                        0.2000000000000002,
+                        0.3999999999999999
+                    ],
+                    "xyz": [
+                        -1.716,
+                        -0.5719999999999992,
+                        1.7819999999999998
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8000000000000003,
+                        0.7999999999999998,
+                        0.6000000000000001
+                    ],
+                    "xyz": [
+                        -4.004,
+                        0.5719999999999992,
+                        5.346
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"David Harker\",\n    title = \"  The Crystal Structure of Ni$_4$Mo\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"12\",\n    year = \"1944\",\n    page_first = \"315\",\n    page_last = \"315\",\n    pages = \"315--315\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.193478"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI10",
+            "aflow": "AB4_tI10_87_a_h",
+            "strukturbericht": "D1_a",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.46
+                    ],
+                    [
+                        5.400692384239828e-16,
+                        -8.82,
+                        -5.400692384239828e-16
+                    ],
+                    [
+                        -16.54,
+                        0.0,
+                        -1.0127829028948611e-15
+                    ]
+                ],
+                "a": 4.46,
+                "b": 8.82,
+                "c": 16.54,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 650.637288
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.982,
+                        0.75
+                    ],
+                    "xyz": [
+                        -12.405,
+                        -8.66124,
+                        -4.272680000000001
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.018000000000000127,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.135,
+                        -0.15876000000000112,
+                        -4.272679999999999
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.3830000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        -12.405,
+                        -3.378060000000001,
+                        -4.27268
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.617,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.135,
+                        -5.44194,
+                        -4.272679999999999
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.6990000000000001,
+                        0.497
+                    ],
+                    "xyz": [
+                        -8.220379999999999,
+                        -6.165180000000001,
+                        -4.27268
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.30099999999999993,
+                        0.5030000000000001
+                    ],
+                    "xyz": [
+                        -8.31962,
+                        -2.6548199999999995,
+                        -4.27268
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.6990000000000001,
+                        0.0030000000000001137
+                    ],
+                    "xyz": [
+                        -0.0496200000000015,
+                        -6.165180000000001,
+                        -4.272679999999999
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.30099999999999993,
+                        0.9969999999999999
+                    ],
+                    "xyz": [
+                        -16.49038,
+                        -2.6548199999999995,
+                        -4.27268
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.3640000000000001,
+                        0.368
+                    ],
+                    "xyz": [
+                        -6.08672,
+                        -3.210480000000001,
+                        -2.2300000000000004
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.636,
+                        0.632
+                    ],
+                    "xyz": [
+                        -10.45328,
+                        -5.60952,
+                        -2.230000000000001
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.3640000000000001,
+                        0.132
+                    ],
+                    "xyz": [
+                        -2.18328,
+                        -3.210480000000001,
+                        -2.23
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.636,
+                        0.8679999999999999
+                    ],
+                    "xyz": [
+                        -14.356719999999997,
+                        -5.60952,
+                        -2.2300000000000013
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.964,
+                        0.381
+                    ],
+                    "xyz": [
+                        -6.30174,
+                        -8.50248,
+                        -2.230000000000001
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.03600000000000003,
+                        0.619
+                    ],
+                    "xyz": [
+                        -10.238259999999999,
+                        -0.3175200000000003,
+                        -2.2300000000000004
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.964,
+                        0.119
+                    ],
+                    "xyz": [
+                        -1.9682599999999992,
+                        -8.50248,
+                        -2.2300000000000004
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.03600000000000003,
+                        0.881
+                    ],
+                    "xyz": [
+                        -14.57174,
+                        -0.3175200000000003,
+                        -2.230000000000001
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        5.363682380722759e-33,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -8.27,
+                        0.0,
+                        -5.063914514474306e-16
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.986,
+                        0.681,
+                        0.75
+                    ],
+                    "xyz": [
+                        -12.405,
+                        -6.00642,
+                        -4.39756
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.986,
+                        0.31900000000000006,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.135,
+                        -2.8135800000000004,
+                        -4.3975599999999995
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6659999999999999,
+                        0.376
+                    ],
+                    "xyz": [
+                        -6.21904,
+                        -5.87412,
+                        -2.230000000000001
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.3340000000000001,
+                        0.624
+                    ],
+                    "xyz": [
+                        -10.32096,
+                        -2.9458800000000007,
+                        -2.2300000000000004
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6659999999999999,
+                        0.124
+                    ],
+                    "xyz": [
+                        -2.0509599999999995,
+                        -5.87412,
+                        -2.2300000000000004
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.3340000000000001,
+                        0.8759999999999999
+                    ],
+                    "xyz": [
+                        -14.489039999999997,
+                        -2.9458800000000007,
+                        -2.230000000000001
+                    ],
+                    "label": "Au"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"George Tunell and K. J. Murata\",\n    title = \"  The Atomic Arrangement and Chemical Composition of Krennerite\",\n    journal = \" The American Mineralogist\",\n    volume = \"35\",\n    year = \"1950\",\n    page_first = \"959\",\n    page_last = \"984\",\n    pages = \"959--984\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.209329"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP24",
+            "aflow": "AB2_oP24_28_acd_2c3d",
+            "strukturbericht": "C46",
+            "mineral": "Krennerite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        -4.86
+                    ],
+                    [
+                        -3.02,
+                        3.02,
+                        -2.43
+                    ],
+                    [
+                        3.0199999999999996,
+                        3.02,
+                        -2.4299999999999997
+                    ]
+                ],
+                "a": 4.86,
+                "b": 4.91382742879723,
+                "c": 4.91382742879723,
+                "alpha": 75.84458928695227,
+                "beta": 60.3617078069142,
+                "gamma": 60.3617078069142,
+                "volume": 88.65028799999999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.342,
+                        0.5,
+                        0.8160000000000001
+                    ],
+                    "xyz": [
+                        0.9543199999999998,
+                        3.97432,
+                        -4.86
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15800000000000014,
+                        0.18399999999999997,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.9543199999999998,
+                        2.06568,
+                        -2.4300000000000006
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.842,
+                        0.816,
+                        0.5
+                    ],
+                    "xyz": [
+                        -0.9543200000000001,
+                        3.9743199999999996,
+                        -7.29
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.658,
+                        0.49999999999999994,
+                        0.18399999999999983
+                    ],
+                    "xyz": [
+                        -0.9543200000000004,
+                        2.065679999999999,
+                        -4.86
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.6450000000000005
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.215
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"James B. Friauf\",\n    title = \"  The Crystal Structures of Two Intermetallic Compounds\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"49\",\n    year = \"1927\",\n    page_first = \"3107\",\n    page_last = \"3114\",\n    pages = \"3107--3114\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.226081"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI12",
+            "aflow": "A2B_tI12_140_h_a",
+            "strukturbericht": "C16",
+            "mineral": "Khatyrkite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.08610993385133e-16,
+                        -5.04,
+                        -3.08610993385133e-16
+                    ],
+                    [
+                        -4.37,
+                        2.52,
+                        -1.1327982892113018e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -8.24
+                    ]
+                ],
+                "a": 5.04,
+                "b": 5.04453169283334,
+                "c": 8.24,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 119.97028767579093,
+                "volume": 181.484352
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6663999999999999,
+                        0.3328,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.4543359999999999,
+                        -2.5199999999999996,
+                        -8.24
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3336,
+                        0.6672,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.915664,
+                        1.00669694802491e-16,
+                        -4.12
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5597,
+                        3.0799141181370113e-33,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.7272957299765892e-16,
+                        -2.820888,
+                        -6.180000000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4403,
+                        1.0,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -4.37,
+                        0.30088800000000004,
+                        -2.0599999999999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5575999999999999,
+                        0.5094000000000001,
+                        0.7287
+                    ],
+                    "xyz": [
+                        -2.2260780000000002,
+                        -1.5266159999999993,
+                        -6.004488
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9518,
+                        0.5094000000000001,
+                        0.2713
+                    ],
+                    "xyz": [
+                        -2.2260780000000002,
+                        -3.513384,
+                        -2.2355120000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.04820000000000013,
+                        0.49060000000000004,
+                        0.7713
+                    ],
+                    "xyz": [
+                        -2.1439220000000003,
+                        0.9933839999999994,
+                        -6.355512
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4424000000000001,
+                        0.49060000000000004,
+                        0.22870000000000001
+                    ],
+                    "xyz": [
+                        -2.143922,
+                        -0.9933840000000005,
+                        -1.8844880000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6325700000000001,
+                        0.3369200000000002,
+                        0.18857000000000002
+                    ],
+                    "xyz": [
+                        -1.4723404000000009,
+                        -2.3391144,
+                        -1.5538168000000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.70435,
+                        0.3369200000000002,
+                        0.81143
+                    ],
+                    "xyz": [
+                        -1.4723404000000009,
+                        -2.7008856,
+                        -6.6861832
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2956500000000001,
+                        0.6630799999999999,
+                        0.3114299999999999
+                    ],
+                    "xyz": [
+                        -2.8976595999999994,
+                        0.18088559999999934,
+                        -2.5661831999999993
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36743000000000003,
+                        0.6630799999999999,
+                        0.6885699999999999
+                    ],
+                    "xyz": [
+                        -2.8976595999999994,
+                        -0.1808856000000004,
+                        -5.673816799999999
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. A. Dollase\",\n    title = \"  The crystal structure at 220$^\\circ$C of orthorhombic high tridymite from the Steinbach meteorite\",\n    journal = \" Acta Crystallographica\",\n    volume = \"23\",\n    year = \"1967\",\n    page_first = \"617\",\n    page_last = \"623\",\n    pages = \"617--623\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.240399"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC24",
+            "aflow": "A2B_oC24_20_abc_c",
+            "strukturbericht": "None",
+            "mineral": "High (Orthorhombic) Tridymite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.6736,
+                        0.0,
+                        2.2494312406738585e-16
+                    ],
+                    [
+                        -2.2494312406738585e-16,
+                        3.6736,
+                        2.2494312406738585e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        9.5712
+                    ]
+                ],
+                "a": 3.6736,
+                "b": 3.6736,
+                "c": 9.5712,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 129.16656911155198
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.2246
+                    ],
+                    "xyz": [
+                        0.9183999999999999,
+                        0.9184,
+                        2.1496915199999997
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.7754
+                    ],
+                    "xyz": [
+                        2.7552,
+                        2.7552,
+                        7.42150848
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.7552,
+                        0.9184,
+                        4.7856
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.9183999999999998,
+                        2.7552,
+                        4.7856
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.7552,
+                        0.9184,
+                        2.2494312406738585e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.9183999999999998,
+                        2.7552,
+                        2.2494312406738585e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.6793
+                    ],
+                    "xyz": [
+                        0.9183999999999999,
+                        0.9184,
+                        6.50171616
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.3207
+                    ],
+                    "xyz": [
+                        2.7552,
+                        2.7552,
+                        3.0694838399999997
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. Johnson and W. Jeitschko\",\n    title = \"  ZrCuSiAs: A ``filled'' PbFCl type\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"11\",\n    year = \"1974\",\n    page_first = \"161\",\n    page_last = \"166\",\n    pages = \"161--166\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.252799"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP8",
+            "aflow": "ABCD_tP8_129_c_b_a_c",
+            "strukturbericht": "None",
+            "mineral": "Parent of FeAs superconductors"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.8101800000000008,
+                        -3.135323730845031,
+                        -0.0
+                    ],
+                    [
+                        1.810179999999999,
+                        -3.135323730845031,
+                        -0.0
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -2.090215820563354,
+                        8.7498
+                    ]
+                ],
+                "a": 3.620360000000001,
+                "b": 3.62036,
+                "c": 8.995999233911336,
+                "alpha": 78.39165689054379,
+                "beta": 78.39165689054379,
+                "gamma": 59.99999999999999,
+                "volume": 99.31898524414407
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sm",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Sm"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sm",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7777799999999999,
+                        0.7777800000000001,
+                        0.6666599999999999
+                    ],
+                    "xyz": [
+                        -1.589106845756305e-15,
+                        -6.270647461690062,
+                        5.833141668
+                    ],
+                    "label": "Sm"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sm",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22221999999999964,
+                        0.2222200000000002,
+                        0.33333999999999975
+                    ],
+                    "xyz": [
+                        3.046387583083288e-16,
+                        -2.090215820563353,
+                        2.916658331999998
+                    ],
+                    "label": "Sm"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. H. Daane and R. E. Rundle and H. G. Smith and F. H. Spedding\",\n    title = \"  The crystal structure of samarium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"532\",\n    page_last = \"535\",\n    pages = \"532--535\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.268359"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR3",
+            "aflow": "A_hR3_166_ac",
+            "strukturbericht": "C19",
+            "mineral": "alpha Samarium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.957,
+                        0.0,
+                        3.0352870916867147e-16
+                    ],
+                    [
+                        -3.0352870916867147e-16,
+                        4.957,
+                        3.0352870916867147e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.8903
+                    ]
+                ],
+                "a": 4.957,
+                "b": 4.957,
+                "c": 6.8903,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 169.3074111647
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3047,
+                        0.3047,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.5103979,
+                        1.5103979,
+                        1.849703953673884e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8047,
+                        0.19529999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.9888978999999996,
+                        0.9681020999999999,
+                        5.167725
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19529999999999997,
+                        0.8047,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.9681020999999996,
+                        3.9888978999999996,
+                        1.7225750000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6953,
+                        0.6953,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.4466021000000002,
+                        3.4466021000000002,
+                        3.4451500000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2381,
+                        0.1109,
+                        0.1826
+                    ],
+                    "xyz": [
+                        1.1802617,
+                        0.5497312999999999,
+                        1.25816878
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7381,
+                        0.3891,
+                        0.5674
+                    ],
+                    "xyz": [
+                        3.6587617,
+                        1.9287687,
+                        3.9095562200000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2619,
+                        0.6109,
+                        0.06739999999999999
+                    ],
+                    "xyz": [
+                        1.2982383,
+                        3.0282313,
+                        0.46440622000000015
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7619,
+                        0.8891,
+                        0.6826
+                    ],
+                    "xyz": [
+                        3.7767382999999994,
+                        4.4072686999999995,
+                        4.70331878
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8891,
+                        0.7619,
+                        0.3174
+                    ],
+                    "xyz": [
+                        4.4072686999999995,
+                        3.7767383,
+                        2.1869812200000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3891,
+                        0.7381,
+                        0.4326
+                    ],
+                    "xyz": [
+                        1.9287686999999998,
+                        3.6587617,
+                        2.98074378
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6109,
+                        0.2619,
+                        0.9326
+                    ],
+                    "xyz": [
+                        3.0282313,
+                        1.2982383000000002,
+                        6.42589378
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1109,
+                        0.2381,
+                        0.8174
+                    ],
+                    "xyz": [
+                        0.5497312999999998,
+                        1.1802617,
+                        5.63213122
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. J. Pluth and J. V. Smith and J. Faber, Jr.\",\n    title = \"  Crystal structure of low cristobalite at 10, 293, and 473 K: Variation of framework geometry with temperature\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"57\",\n    year = \"1985\",\n    page_first = \"1045\",\n    page_last = \"1049\",\n    pages = \"1045--1049\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.276681"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP12",
+            "aflow": "A2B_tP12_92_b_a",
+            "strukturbericht": "None",
+            "mineral": "low (alpha) Cristobalite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.952623432744269e-16,
+                        -4.822,
+                        -2.952623432744269e-16
+                    ],
+                    [
+                        -6.052557651801555,
+                        0.0,
+                        1.263342737193056
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -10.963
+                    ]
+                ],
+                "a": 4.822,
+                "b": 6.183,
+                "c": 10.963,
+                "alpha": 101.79,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 319.95990194596953
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.655,
+                        0.838
+                    ],
+                    "xyz": [
+                        -3.9644252619300184,
+                        -3.6165000000000003,
+                        -8.359504507138547
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.345,
+                        0.16200000000000003
+                    ],
+                    "xyz": [
+                        -2.0881323898715363,
+                        -1.2055,
+                        -1.340152755668396
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.2330000000000001,
+                        0.832
+                    ],
+                    "xyz": [
+                        -1.4102459328697627,
+                        -3.6165000000000003,
+                        -8.826857142234017
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.767,
+                        0.16800000000000004
+                    ],
+                    "xyz": [
+                        -4.642311718931793,
+                        -1.2055,
+                        -0.8728001205729264
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.872,
+                        0.6599999999999999
+                    ],
+                    "xyz": [
+                        -5.277830272370956,
+                        -3.6165000000000003,
+                        -6.133945133167654
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.1280000000000001,
+                        0.33999999999999997
+                    ],
+                    "xyz": [
+                        -0.7747273794305997,
+                        -1.2055,
+                        -3.565712129639288
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.34299999999999997,
+                        0.5429999999999999
+                    ],
+                    "xyz": [
+                        -2.076027274567933,
+                        -3.6165000000000003,
+                        -5.519582441142781
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.657,
+                        0.4570000000000001
+                    ],
+                    "xyz": [
+                        -3.976530377233622,
+                        -1.2055,
+                        -4.180074821664163
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.975,
+                        0.382
+                    ],
+                    "xyz": [
+                        -5.901243710506516,
+                        -3.6165000000000003,
+                        -2.9561068312367706
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.025000000000000133,
+                        0.618
+                    ],
+                    "xyz": [
+                        -0.1513139412950396,
+                        -1.2055,
+                        -6.743550431570173
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.527,
+                        0.347
+                    ],
+                    "xyz": [
+                        -3.1896978824994195,
+                        -3.6165000000000003,
+                        -3.138379377499259
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.473,
+                        0.653
+                    ],
+                    "xyz": [
+                        -2.862859769302135,
+                        -1.2055,
+                        -6.5612778853076845
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6719999999999999,
+                        0.07399999999999995
+                    ],
+                    "xyz": [
+                        -4.067318742010644,
+                        -3.6165000000000003,
+                        0.037704319393733796
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.3280000000000002,
+                        0.926
+                    ],
+                    "xyz": [
+                        -1.985238909790911,
+                        -1.2055,
+                        -9.737361582200677
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.13100000000000012,
+                        0.10599999999999998
+                    ],
+                    "xyz": [
+                        -0.7928850523860042,
+                        -3.6165000000000003,
+                        -0.9965801014277095
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.869,
+                        0.894
+                    ],
+                    "xyz": [
+                        -5.259672599415551,
+                        -1.2055,
+                        -8.703077161379234
+                    ],
+                    "label": "Pu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  The Crystal Structure of Alpha Plutonium Metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"16\",\n    year = \"1963\",\n    page_first = \"777\",\n    page_last = \"783\",\n    pages = \"777--783\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.292242"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP16",
+            "aflow": "A_mP16_11_8e",
+            "strukturbericht": "None",
+            "mineral": "alpha Pu"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.911350000000001,
+                        -3.3105553110467745,
+                        -4.681457319100588e-16
+                    ],
+                    [
+                        -1.9113499999999992,
+                        3.3105553110467745,
+                        2.340728659550294e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.2607
+                    ]
+                ],
+                "a": 3.822700000000001,
+                "b": 3.8227,
+                "c": 6.2607,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 79.23078495184231
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        1.1774080945247304e-33
+                    ],
+                    "xyz": [
+                        -1.9113691135000004,
+                        -1.1035074018312216,
+                        -2.340728659550294e-16
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.9113691134999997,
+                        1.1035074018312214,
+                        -3.13035
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.6252
+                    ],
+                    "xyz": [
+                        -1.9113691135000004,
+                        -1.1035074018312216,
+                        -3.91418964
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.1252000000000001
+                    ],
+                    "xyz": [
+                        -1.9113691134999997,
+                        1.1035074018312214,
+                        -0.7838396400000005
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Erich H. Kisi and Margaret M. Elcombe\",\n    title = \"  $u$ parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction\",\n    journal = \" Acta Crystallographica C\",\n    volume = \"45\",\n    year = \"1989\",\n    page_first = \"1867\",\n    page_last = \"1870\",\n    pages = \"1867--1870\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.302185"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "AB_hP4_186_b_b",
+            "strukturbericht": "B4",
+            "mineral": "Wurtzite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.785,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.317644067386366e-16,
+                        3.785,
+                        2.317644067386366e-16
+                    ],
+                    [
+                        -1.8925,
+                        -1.8925,
+                        4.757
+                    ]
+                ],
+                "a": 3.785,
+                "b": 3.785,
+                "c": 5.458219627314387,
+                "alpha": 110.28711836455669,
+                "beta": 110.28711836455669,
+                "gamma": 90.0,
+                "volume": 68.149852325
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20806000000000005,
+                        0.45806,
+                        0.4161200000000001
+                    ],
+                    "xyz": [
+                        -9.409881762678652e-17,
+                        0.9462499999999998,
+                        1.9794828400000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7919399999999999,
+                        0.5419399999999996,
+                        0.5838799999999997
+                    ],
+                    "xyz": [
+                        1.8925,
+                        0.9462499999999993,
+                        2.7775171599999986
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.54194,
+                        0.7919399999999999,
+                        0.08387999999999995
+                    ],
+                    "xyz": [
+                        1.8925,
+                        2.8387499999999997,
+                        0.3990171599999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4580600000000001,
+                        0.2080599999999999,
+                        0.9161200000000002
+                    ],
+                    "xyz": [
+                        -8.813136886942631e-17,
+                        -0.9462500000000007,
+                        4.357982840000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.8749999999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        2.8387499999999997,
+                        1.1892500000000001
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.12499999999999978,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.8925,
+                        -0.9462500000000009,
+                        3.5677499999999998
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. J. Howard and T. M. Sabine and Fiona Dickson\",\n    title = \"  Structural and thermal parameters for rutile and anatase\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"47\",\n    year = \"1991\",\n    page_first = \"462\",\n    page_last = \"468\",\n    pages = \"462--468\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.320654"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI12",
+            "aflow": "A2B_tI12_141_e_a",
+            "strukturbericht": "C5",
+            "mineral": "Anatase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2550000000000006,
+                        -2.1737237634989413,
+                        -3.0738634658598564e-16
+                    ],
+                    [
+                        -1.2549999999999992,
+                        2.1737237634989413,
+                        1.5369317329299282e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.7
+                    ]
+                ],
+                "a": 2.5100000000000002,
+                "b": 2.51,
+                "c": 6.7,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 36.555512530761696
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.95
+                    ],
+                    "xyz": [
+                        -1.25501255,
+                        -0.724567342087102,
+                        -6.365
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.44999999999999996
+                    ],
+                    "xyz": [
+                        -1.2550125499999996,
+                        0.7245673420871018,
+                        -3.0149999999999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.35
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. Brager\",\n    title = \"  X-ray examination of the structure of boron nitride\",\n    journal = \" Acta Physicochimica URSS\",\n    volume = \"7\",\n    year = \"1937\",\n    page_first = \"699\",\n    page_last = \"706\",\n    pages = \"699--706\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.328861"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "AB_hP4_186_b_a",
+            "strukturbericht": "B12",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.7339999999999995,
+                        -3.734,
+                        -8.881784197001252e-16
+                    ],
+                    [
+                        -3.734,
+                        0.0,
+                        -3.7340000000000004
+                    ],
+                    [
+                        4.440892098500626e-16,
+                        -3.734,
+                        -3.7340000000000004
+                    ]
+                ],
+                "a": 5.280673441901136,
+                "b": 5.280673441901137,
+                "c": 5.280673441901137,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 104.12450180799999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000002,
+                        0.16799999999999995
+                    ],
+                    "xyz": [
+                        -3.7340000000000004,
+                        -2.494312,
+                        -2.4943120000000016
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.4999999999999999,
+                        0.8320000000000003
+                    ],
+                    "xyz": [
+                        -3.733999999999998,
+                        -4.973688,
+                        -4.973688000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16800000000000015,
+                        0.8320000000000002,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -3.734000000000001,
+                        -2.4943120000000008,
+                        -4.973688000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8319999999999999,
+                        0.1680000000000001,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -3.733999999999999,
+                        -4.973687999999999,
+                        -2.4943120000000016
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1679999999999997,
+                        0.5,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -2.4943119999999985,
+                        -2.4943119999999994,
+                        -3.734000000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.16799999999999987,
+                        0.8320000000000002
+                    ],
+                    "xyz": [
+                        -2.494311999999999,
+                        -4.973688000000001,
+                        -3.7340000000000013
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8320000000000002,
+                        0.16800000000000018
+                    ],
+                    "xyz": [
+                        -4.973688,
+                        -2.4943120000000008,
+                        -3.734000000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8319999999999999,
+                        0.5000000000000002,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.973688,
+                        -4.973687999999999,
+                        -3.7340000000000018
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.16800000000000015,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -2.494311999999999,
+                        -3.734,
+                        -2.494312000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16799999999999993,
+                        0.5,
+                        0.8320000000000002
+                    ],
+                    "xyz": [
+                        -2.4943119999999994,
+                        -3.7340000000000004,
+                        -4.973688000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.8320000000000002,
+                        0.5000000000000004
+                    ],
+                    "xyz": [
+                        -4.973687999999999,
+                        -3.734000000000001,
+                        -4.973688000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8319999999999996,
+                        0.5000000000000001,
+                        0.1680000000000002
+                    ],
+                    "xyz": [
+                        -4.973687999999998,
+                        -3.7339999999999995,
+                        -2.494312000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "U"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Pierre Blum and F\\'{e}lix Bertaut\",\n    title = \"  Contribution \\`{a} l'\\'{E}tude des Borures \\`{a} Teneur \\'{E}lev\\'{e}e en Bore\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"81\",\n    page_last = \"86\",\n    pages = \"81--86\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.381435"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF52",
+            "aflow": "A12B_cF52_225_i_a",
+            "strukturbericht": "D2_f",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        7.04,
+                        0.0,
+                        4.310756732998683e-16
+                    ],
+                    [
+                        -4.310756732998683e-16,
+                        7.04,
+                        4.310756732998683e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        7.04
+                    ]
+                ],
+                "a": 7.04,
+                "b": 7.04,
+                "c": 7.04,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 348.913664
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.52,
+                        0.0,
+                        2.1553783664993416e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        3.52
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -2.1553783664993416e-16,
+                        3.52,
+                        2.1553783664993416e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.245,
+                        0.245
+                    ],
+                    "xyz": [
+                        -1.0561353995846774e-16,
+                        1.7247999999999999,
+                        1.7248
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.755,
+                        0.755
+                    ],
+                    "xyz": [
+                        -3.254621333414006e-16,
+                        5.3152,
+                        5.315200000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.245,
+                        0.755
+                    ],
+                    "xyz": [
+                        -1.0561353995846774e-16,
+                        1.7247999999999999,
+                        5.3152
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.755,
+                        0.245
+                    ],
+                    "xyz": [
+                        -3.254621333414006e-16,
+                        5.3152,
+                        1.7248000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.245,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.7247999999999999,
+                        1.7247999999999999,
+                        2.1122707991693548e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.755,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.7247999999999997,
+                        5.3152,
+                        4.310756732998683e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.245,
+                        0.0
+                    ],
+                    "xyz": [
+                        5.3152,
+                        1.7247999999999999,
+                        4.310756732998683e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.755,
+                        0.0
+                    ],
+                    "xyz": [
+                        5.3152,
+                        5.3152,
+                        6.509242666828012e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.0,
+                        0.245
+                    ],
+                    "xyz": [
+                        1.7247999999999999,
+                        0.0,
+                        1.7248
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.245,
+                        0.0,
+                        0.755
+                    ],
+                    "xyz": [
+                        1.7247999999999999,
+                        0.0,
+                        5.3152
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.0,
+                        0.755
+                    ],
+                    "xyz": [
+                        5.3152,
+                        0.0,
+                        5.315200000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.755,
+                        0.0,
+                        0.245
+                    ],
+                    "xyz": [
+                        5.3152,
+                        0.0,
+                        1.7248000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.26,
+                        0.26
+                    ],
+                    "xyz": [
+                        3.52,
+                        1.8304,
+                        1.8304000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.74,
+                        0.74
+                    ],
+                    "xyz": [
+                        3.5199999999999996,
+                        5.2096,
+                        5.209600000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.26,
+                        0.74
+                    ],
+                    "xyz": [
+                        3.52,
+                        1.8304,
+                        5.2096
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.74,
+                        0.26
+                    ],
+                    "xyz": [
+                        3.5199999999999996,
+                        5.2096,
+                        1.8304000000000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.26,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8303999999999998,
+                        1.8304,
+                        3.5200000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.74,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8303999999999998,
+                        5.2096,
+                        3.5200000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.26,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.2096,
+                        1.8304,
+                        3.5200000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.74,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.2096,
+                        5.2096,
+                        3.5200000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.5,
+                        0.26
+                    ],
+                    "xyz": [
+                        1.8303999999999998,
+                        3.52,
+                        1.8304000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.5,
+                        0.74
+                    ],
+                    "xyz": [
+                        1.8303999999999998,
+                        3.52,
+                        5.2096
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.5,
+                        0.74
+                    ],
+                    "xyz": [
+                        5.2096,
+                        3.52,
+                        5.209600000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.5,
+                        0.26
+                    ],
+                    "xyz": [
+                        5.2096,
+                        3.52,
+                        1.8304000000000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.1553783664993416e-16,
+                        3.52,
+                        3.52
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.52,
+                        3.52,
+                        4.310756732998683e-16
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.52,
+                        0.0,
+                        3.52
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.52,
+                        3.52,
+                        3.5200000000000005
+                    ],
+                    "label": "Mo"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cP32 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.414401"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP32",
+            "aflow": "AB27CD3_cP32_221_a_dij_b_c",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        3.1819
+                    ],
+                    [
+                        -2.9159,
+                        2.9159,
+                        1.59095
+                    ],
+                    [
+                        -2.9158999999999997,
+                        -2.9159,
+                        1.5909499999999996
+                    ]
+                ],
+                "a": 3.1819,
+                "b": 4.419962389263058,
+                "c": 4.419962389263058,
+                "alpha": 82.55574709432669,
+                "beta": 68.90308944771955,
+                "gamma": 68.90308944771954,
+                "volume": 54.108036468278
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.7499999999999999,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -2.9159,
+                        1.4579499999999996,
+                        1.9886875
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8750000000000002,
+                        0.24999999999999997,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -2.9158999999999993,
+                        -1.4579499999999999,
+                        4.3751125
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. T. Deshpande and D. B. Sirdeshmukh\",\n    title = \"  Thermal Expansion of Tetragonal Tin\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"355\",\n    page_last = \"356\",\n    pages = \"355--356\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.426892"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI4",
+            "aflow": "A_tI4_141_a",
+            "strukturbericht": "A5",
+            "mineral": "beta Sn"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.492,
+                        -1.492,
+                        1.4919999999999998
+                    ],
+                    [
+                        -1.492,
+                        1.492,
+                        -1.492
+                    ],
+                    [
+                        1.492,
+                        -1.492,
+                        -1.492
+                    ]
+                ],
+                "a": 2.584219804892765,
+                "b": 2.584219804892765,
+                "c": 2.584219804892765,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 13.285149952000001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000001,
+                        0.5000000000000002,
+                        9.27170166677577e-17
+                    ],
+                    "xyz": [
+                        -1.4920000000000002,
+                        8.193445921733656e-17,
+                        -4.696243394164412e-16
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.492
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        2.2143978637649557e-16,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -5.004885395010206e-16,
+                        -1.4920000000000002,
+                        -2.76667577736589e-16
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Defang Duan and Yunxian Liu and Fubo Tian and Da Li and Xiaoli Huang and Zhonglong Zhao and Hongyu Yu and Bingbing Liu and Wenjing Tian and Tian Cui\",\n    title = \"  Pressure-induced metallization of dense (H$_2$S)$_2$H$_2$ with high-T$_c$ superconductivity\",\n    journal = \" Scientific Reports\",\n    volume = \"4\",\n    year = \"2014\",\n    page_first = \"6968\",\n    page_last = \"6968\",\n    pages = \"6968--6968\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.450593"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI8",
+            "aflow": "A3B_cI8_229_b_a",
+            "strukturbericht": "None",
+            "mineral": "High-temperature superconductor"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.460999999999999,
+                        4.7305,
+                        6.240493926755125e-16
+                    ],
+                    [
+                        -5.461,
+                        4.7305,
+                        -4.4730224338857054e-17
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        7.459
+                    ]
+                ],
+                "a": 7.224967214458485,
+                "b": 7.224967214458485,
+                "c": 7.459,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 98.19959948780308,
+                "volume": 385.380580139
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3446,
+                        0.8446,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.7305,
+                        5.6255106,
+                        1.8647500000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15539999999999998,
+                        0.6554,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.7305,
+                        3.8354894,
+                        5.59425
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6554,
+                        0.15539999999999998,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.7304999999999993,
+                        3.8354893999999997,
+                        5.59425
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8446,
+                        0.34459999999999996,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.7304999999999997,
+                        5.6255106,
+                        1.8647500000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5886,
+                        0.5886,
+                        0.276
+                    ],
+                    "xyz": [
+                        -6.894659065892483e-16,
+                        5.5687446000000005,
+                        2.0586840000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41139999999999993,
+                        0.41139999999999993,
+                        0.7240000000000001
+                    ],
+                    "xyz": [
+                        -3.396553260870405e-16,
+                        3.8922553999999994,
+                        5.400316000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08860000000000001,
+                        0.0886,
+                        0.224
+                    ],
+                    "xyz": [
+                        -3.056643826937488e-18,
+                        0.8382446000000001,
+                        1.670816
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9114,
+                        0.9114,
+                        0.776
+                    ],
+                    "xyz": [
+                        -1.0868909328110021e-15,
+                        8.6227554,
+                        5.788184
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.46930000000000005,
+                        0.21369999999999997,
+                        0.2438
+                    ],
+                    "xyz": [
+                        1.3958316000000002,
+                        3.2309315,
+                        1.8185042
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7863,
+                        0.5306999999999998,
+                        0.7562
+                    ],
+                    "xyz": [
+                        1.3958315999999997,
+                        6.230068499999999,
+                        5.6404958
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7137,
+                        0.9692999999999999,
+                        0.2562
+                    ],
+                    "xyz": [
+                        -1.3958316000000004,
+                        7.9614315,
+                        1.9109958000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03069999999999998,
+                        0.2863,
+                        0.7438000000000001
+                    ],
+                    "xyz": [
+                        -1.3958316000000002,
+                        1.4995684999999999,
+                        5.5480042
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5307,
+                        0.7862999999999999,
+                        0.7562
+                    ],
+                    "xyz": [
+                        -1.3958316000000002,
+                        6.2300685,
+                        5.6404958
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21370000000000006,
+                        0.46930000000000005,
+                        0.2438
+                    ],
+                    "xyz": [
+                        -1.3958316000000004,
+                        3.2309315000000005,
+                        1.8185042
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2863,
+                        0.03069999999999994,
+                        0.7438000000000001
+                    ],
+                    "xyz": [
+                        1.3958316000000002,
+                        1.4995684999999999,
+                        5.548004200000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9693,
+                        0.7137,
+                        0.2562
+                    ],
+                    "xyz": [
+                        1.3958315999999995,
+                        7.961431500000001,
+                        1.9109958000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17710000000000004,
+                        0.6771,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.7305,
+                        4.0407931,
+                        1.86475
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32289999999999996,
+                        0.8229,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.7305000000000006,
+                        5.4202069,
+                        5.59425
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8229,
+                        0.32289999999999996,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        2.7304999999999993,
+                        5.4202069,
+                        5.594250000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6771,
+                        0.17709999999999998,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.7304999999999997,
+                        4.0407931,
+                        1.8647500000000004
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9208000000000001,
+                        0.9208000000000001,
+                        0.2314
+                    ],
+                    "xyz": [
+                        -7.484135977620099e-16,
+                        8.711688800000001,
+                        1.7260126000000005
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07920000000000008,
+                        0.07920000000000008,
+                        0.7686
+                    ],
+                    "xyz": [
+                        -6.496354565399545e-17,
+                        0.7493112000000007,
+                        5.732987399999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4207999999999999,
+                        0.4207999999999999,
+                        0.2686
+                    ],
+                    "xyz": [
+                        -2.830636169903755e-16,
+                        3.981188799999999,
+                        2.0034874
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5792,
+                        0.5791999999999999,
+                        0.7314
+                    ],
+                    "xyz": [
+                        3.043243879119473e-16,
+                        5.4798112,
+                        5.4555126000000005
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29950000000000004,
+                        0.05049999999999998,
+                        0.2231
+                    ],
+                    "xyz": [
+                        1.3597890000000001,
+                        1.655675,
+                        1.6641029
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9495,
+                        0.7004999999999999,
+                        0.7769000000000001
+                    ],
+                    "xyz": [
+                        1.359789,
+                        7.805325,
+                        5.794897100000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5505,
+                        0.7995000000000001,
+                        0.2769000000000001
+                    ],
+                    "xyz": [
+                        -1.3597890000000012,
+                        6.386175000000001,
+                        2.065397100000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20049999999999993,
+                        0.4495,
+                        0.7231
+                    ],
+                    "xyz": [
+                        -1.3597890000000006,
+                        3.0748249999999997,
+                        5.393602899999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7004999999999999,
+                        0.9495,
+                        0.7769
+                    ],
+                    "xyz": [
+                        -1.3597890000000012,
+                        7.805325,
+                        5.7948971
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05049999999999998,
+                        0.2995000000000001,
+                        0.2231
+                    ],
+                    "xyz": [
+                        -1.3597890000000008,
+                        1.6556750000000005,
+                        1.6641028999999998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4495,
+                        0.20049999999999996,
+                        0.7231
+                    ],
+                    "xyz": [
+                        1.3597890000000001,
+                        3.074825,
+                        5.393602899999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7995,
+                        0.5505,
+                        0.27690000000000003
+                    ],
+                    "xyz": [
+                        1.359788999999999,
+                        6.386175000000001,
+                        2.0653971000000007
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84657,
+                        0.15342999999999996,
+                        1.0
+                    ],
+                    "xyz": [
+                        3.78523754,
+                        4.7305,
+                        7.4590000000000005
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.65343,
+                        0.34657,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.6757624599999994,
+                        4.7305,
+                        3.7295000000000003
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15342999999999996,
+                        0.84657,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.7852375400000007,
+                        4.7305,
+                        7.459
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34657000000000004,
+                        0.65343,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.6757624599999998,
+                        4.7305,
+                        3.7295
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27980999999999995,
+                        0.2798099999999999,
+                        0.9887
+                    ],
+                    "xyz": [
+                        1.3454467762130665e-16,
+                        2.6472824099999994,
+                        7.3747133
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.72019,
+                        0.72019,
+                        0.0113
+                    ],
+                    "xyz": [
+                        -6.384749084986652e-16,
+                        6.81371759,
+                        0.08428670000000041
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77981,
+                        0.7798099999999999,
+                        0.5113
+                    ],
+                    "xyz": [
+                        -8.749992730372466e-17,
+                        7.37778241,
+                        3.8137867
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22019000000000005,
+                        0.22019000000000005,
+                        0.4887
+                    ],
+                    "xyz": [
+                        -2.7548749059747026e-16,
+                        2.0832175900000007,
+                        3.6452133
+                    ],
+                    "label": "Mg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {Michael W\\\"{o}rle and Reinhard Nesper},\n    title = \"  MgB$_2$C$_2$, a new graphite-related refractory compound\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"216\",\n    year = \"1994\",\n    page_first = \"75\",\n    page_last = \"83\",\n    pages = \"75--83\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.485891"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC80",
+            "aflow": "A2B2C_oC80_64_efg_efg_df",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.6445000000000007,
+                        -2.8483575530470193,
+                        -0.0
+                    ],
+                    [
+                        1.6444999999999994,
+                        -2.8483575530470193,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -1.8989050353646795,
+                        3.7603333333333335
+                    ]
+                ],
+                "a": 3.289000000000001,
+                "b": 3.289,
+                "c": 4.21259386970915,
+                "alpha": 67.02203693805086,
+                "beta": 67.02203693805086,
+                "gamma": 59.99999999999999,
+                "volume": 35.22773519914405
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9457,
+                        0.9457000000000001,
+                        0.16290000000000004
+                    ],
+                    "xyz": [
+                        -1.0790169646668347e-15,
+                        -5.696715106094039,
+                        0.6125583000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05429999999999957,
+                        0.05430000000000035,
+                        0.8371000000000004
+                    ],
+                    "xyz": [
+                        8.378765237182503e-16,
+                        -1.8989050353646801,
+                        3.147775033333335
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. J. Meier and R. B. Helmholdt\",\n    title = \"  Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n    journal = \" Physical Review B\",\n    volume = \"29\",\n    year = \"1984\",\n    page_first = \"1387\",\n    page_last = \"1393\",\n    pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.502409"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR2",
+            "aflow": "A_hR2_166_c",
+            "strukturbericht": "None",
+            "mineral": "beta oxygen"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.34,
+                        0.0,
+                        2.0451601545760798e-16
+                    ],
+                    [
+                        -2.0451601545760798e-16,
+                        3.34,
+                        2.0451601545760798e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.34
+                    ]
+                ],
+                "a": 3.34,
+                "b": 3.34,
+                "c": 3.34,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 37.259704
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Po"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"William H. Beamer and Charles R. Maxwell\",\n    title = \"  The Crystal Structure of Polonium\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"14\",\n    year = \"1946\",\n    page_first = \"569\",\n    page_last = \"569\",\n    pages = \"569--569\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.514345"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP1",
+            "aflow": "A_cP1_221_a",
+            "strukturbericht": "A_h",
+            "mineral": "alpha Po"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.8039047351440513e-16,
+                        2.946,
+                        1.8039047351440513e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.053
+                    ],
+                    [
+                        5.495,
+                        -0.0,
+                        3.364717080657353e-16
+                    ]
+                ],
+                "a": 2.946,
+                "b": 4.053,
+                "c": 5.495,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 65.61105831
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.125,
+                        0.8200000000000001
+                    ],
+                    "xyz": [
+                        4.5059000000000005,
+                        0.7365,
+                        0.5066250000000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.375,
+                        0.31999999999999995
+                    ],
+                    "xyz": [
+                        1.7583999999999997,
+                        0.7365,
+                        1.519875
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.875,
+                        0.18
+                    ],
+                    "xyz": [
+                        0.9890999999999999,
+                        2.2095000000000002,
+                        3.5463750000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.625,
+                        0.6799999999999999
+                    ],
+                    "xyz": [
+                        3.7365999999999997,
+                        2.2095000000000002,
+                        2.5331250000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.69,
+                        0.125
+                    ],
+                    "xyz": [
+                        0.686875,
+                        0.7365,
+                        2.79657
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.81,
+                        0.625
+                    ],
+                    "xyz": [
+                        3.434375,
+                        0.7365,
+                        3.2829300000000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.31000000000000005,
+                        0.875
+                    ],
+                    "xyz": [
+                        4.8081249999999995,
+                        2.2095000000000002,
+                        1.2564300000000006
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.18999999999999995,
+                        0.37499999999999994
+                    ],
+                    "xyz": [
+                        2.0606249999999995,
+                        2.2095000000000002,
+                        0.77007
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Sterling B. Hendricks and Peter R. Kosting\",\n    title = \"  The Crystal Structure of Fe$_2$P, Fe$_2$N, Fe$_3$N and FeB\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"511\",\n    page_last = \"533\",\n    pages = \"511--533\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.523317"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_62_c_c",
+            "strukturbericht": "B27",
+            "mineral": "Iron Boride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.725,
+                        -4.725,
+                        0.0
+                    ],
+                    [
+                        -4.725,
+                        0.0,
+                        -4.725
+                    ],
+                    [
+                        0.0,
+                        -4.725,
+                        -4.725
+                    ]
+                ],
+                "a": 6.682159082212873,
+                "b": 6.682159082212873,
+                "c": 6.682159082212873,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 210.97715624999995
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.725,
+                        -4.725,
+                        -4.725
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        1.1105901618687353e-19,
+                        0.5
+                    ],
+                    "xyz": [
+                        -5.247538514829774e-19,
+                        -2.3625,
+                        -2.3625
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.1105901618687353e-19
+                    ],
+                    "xyz": [
+                        -4.725,
+                        -2.3625,
+                        -2.3625
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999999,
+                        3.162538573172067e-16
+                    ],
+                    "xyz": [
+                        -7.087499999999999,
+                        -2.362500000000001,
+                        -4.7250000000000005
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.3625000000000007,
+                        -2.3625000000000007,
+                        -4.725
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        1.1105901618687353e-19
+                    ],
+                    "xyz": [
+                        -2.3625,
+                        -5.247538514829774e-19,
+                        -2.3625
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.1105901618687353e-19,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.3625,
+                        -4.725,
+                        -2.3625
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ge"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {O. Helleis and H. Kandler and E. Leicht and W. Quiring and E. W\\\"{o}lfel},\n    title = \"  Die Kristallstrukturen der intermetallischen Phasen Ca$_{33}$Ge, Ca$_7$Ge, Ca$_3$Pb und Ca$_5$Pb$_3$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"320\",\n    year = \"1963\",\n    page_first = \"86\",\n    page_last = \"100\",\n    pages = \"86--100\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.585957"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF32",
+            "aflow": "A7B_cF32_225_bd_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -10.914,
+                        0.0,
+                        0.0
+                    ],
+                    [
+                        -6.682897582947106e-16,
+                        10.914,
+                        6.682897582947106e-16
+                    ],
+                    [
+                        5.457,
+                        -5.457,
+                        -9.6805
+                    ]
+                ],
+                "a": 10.914,
+                "b": 10.914,
+                "c": 12.380217213361,
+                "alpha": 116.1539055417117,
+                "beta": 116.1539055417117,
+                "gamma": 90.0,
+                "volume": 1153.096590978
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7124999999999999,
+                        0.75,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -5.047725,
+                        5.457,
+                        -4.840249999999998
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7875000000000001,
+                        0.25,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -5.866274999999999,
+                        -1.2116974090758958e-15,
+                        -4.840250000000002
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.2124999999999999,
+                        0.0
+                    ],
+                    "xyz": [
+                        -8.1855,
+                        2.319224999999999,
+                        1.4201157363762595e-16
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.2875000000000001,
+                        3.6379670505802725e-33
+                    ],
+                    "xyz": [
+                        -2.7285,
+                        3.137775000000001,
+                        1.9213330550972933e-16
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2875000000000002,
+                        0.25,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -0.40927500000000105,
+                        -1.2116974090758958e-15,
+                        -4.840250000000002
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21250000000000002,
+                        0.7499999999999999,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        0.40927499999999795,
+                        5.457000000000001,
+                        -4.8402499999999975
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.7875000000000001,
+                        1.0
+                    ],
+                    "xyz": [
+                        2.7284999999999995,
+                        3.1377750000000004,
+                        -9.6805
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7125,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.7284999999999995,
+                        2.3192250000000003,
+                        -9.6805
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.8749999999999999,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -5.457000000000002,
+                        8.185499999999998,
+                        -2.4201249999999983
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.625,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.457,
+                        2.7285000000000004,
+                        -7.260375
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.3749999999999999,
+                        0.24999999999999967
+                    ],
+                    "xyz": [
+                        -3.1498137431640315e-15,
+                        2.728500000000001,
+                        -2.4201249999999965
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3750000000000001,
+                        0.125,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.5543122344752192e-15,
+                        -2.7285,
+                        -7.260375
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.125,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.457,
+                        -2.7285,
+                        -7.260375
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.375,
+                        0.25
+                    ],
+                    "xyz": [
+                        -5.457,
+                        2.7284999999999995,
+                        -2.4201249999999996
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.8749999999999999,
+                        0.24999999999999978
+                    ],
+                    "xyz": [
+                        -2.9880542484761465e-15,
+                        8.1855,
+                        -2.4201249999999974
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.625,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.220446049250313e-16,
+                        2.7285000000000004,
+                        -7.260375
+                    ],
+                    "label": "Pr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8385,
+                        0.4063999999999999,
+                        0.1734
+                    ],
+                    "xyz": [
+                        -8.2051452,
+                        3.4892057999999984,
+                        -1.6785986999999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16510000000000002,
+                        0.0935999999999999,
+                        0.8265999999999998
+                    ],
+                    "xyz": [
+                        2.7088547999999983,
+                        -3.4892057999999997,
+                        -8.001901299999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6615,
+                        0.23299999999999987,
+                        0.8266
+                    ],
+                    "xyz": [
+                        -2.7088547999999997,
+                        -1.9677942000000015,
+                        -8.0019013
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3349000000000001,
+                        0.267,
+                        0.1734
+                    ],
+                    "xyz": [
+                        -2.708854800000001,
+                        1.9677942000000002,
+                        -1.6785986999999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7330000000000003,
+                        0.6651000000000001,
+                        0.32660000000000033
+                    ],
+                    "xyz": [
+                        -6.217705800000003,
+                        5.476645199999999,
+                        -3.161651300000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9064000000000002,
+                        0.8349000000000003,
+                        0.6734000000000003
+                    ],
+                    "xyz": [
+                        -6.217705800000001,
+                        5.437354800000001,
+                        -6.518848700000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7669999999999999,
+                        0.3385,
+                        0.6733999999999998
+                    ],
+                    "xyz": [
+                        -4.6962942,
+                        0.019645200000001466,
+                        -6.518848699999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5936,
+                        0.16149999999999987,
+                        0.3265999999999999
+                    ],
+                    "xyz": [
+                        -4.6962942000000005,
+                        -0.019645200000000758,
+                        -3.161651299999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1615000000000001,
+                        0.5936,
+                        0.8266
+                    ],
+                    "xyz": [
+                        2.748145199999999,
+                        1.9677941999999997,
+                        -8.0019013
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8349,
+                        0.9063999999999999,
+                        0.1734
+                    ],
+                    "xyz": [
+                        -8.1658548,
+                        8.9462058,
+                        -1.6785986999999993
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33850000000000013,
+                        0.7670000000000001,
+                        0.1734
+                    ],
+                    "xyz": [
+                        -2.748145200000002,
+                        7.424794200000001,
+                        -1.6785986999999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6651,
+                        0.733,
+                        0.8266
+                    ],
+                    "xyz": [
+                        -2.748145200000001,
+                        3.4892058,
+                        -8.0019013
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2669999999999999,
+                        0.33489999999999986,
+                        0.6733999999999998
+                    ],
+                    "xyz": [
+                        0.7607057999999994,
+                        -0.01964520000000037,
+                        -6.518848699999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09360000000000002,
+                        0.1650999999999999,
+                        0.3265999999999998
+                    ],
+                    "xyz": [
+                        0.7607057999999985,
+                        0.019645200000000352,
+                        -3.1616512999999977
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23300000000000032,
+                        0.6615000000000002,
+                        0.3266000000000002
+                    ],
+                    "xyz": [
+                        -0.7607058000000025,
+                        5.437354800000001,
+                        -3.1616513000000017
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4064000000000002,
+                        0.8385000000000002,
+                        0.6734000000000002
+                    ],
+                    "xyz": [
+                        -0.7607058000000017,
+                        5.476645200000001,
+                        -6.518848700000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9052,
+                        0.10920000000000019,
+                        0.995
+                    ],
+                    "xyz": [
+                        -4.4496378,
+                        -4.237906199999998,
+                        -9.6320975
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4101999999999999,
+                        0.3907999999999998,
+                        0.004999999999999782
+                    ],
+                    "xyz": [
+                        -4.4496378,
+                        4.2379061999999985,
+                        -0.048402499999997635
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5948,
+                        0.11419999999999997,
+                        0.004999999999999782
+                    ],
+                    "xyz": [
+                        -6.464362200000001,
+                        1.2190938000000007,
+                        -0.04840249999999782
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08980000000000021,
+                        0.38580000000000003,
+                        0.9950000000000001
+                    ],
+                    "xyz": [
+                        4.449637799999998,
+                        -1.2190938000000002,
+                        -9.6320975
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6142000000000001,
+                        0.9101999999999999,
+                        0.5049999999999998
+                    ],
+                    "xyz": [
+                        -3.9475938000000026,
+                        7.178137800000001,
+                        -4.888652499999997
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6092,
+                        0.5897999999999999,
+                        0.4949999999999999
+                    ],
+                    "xyz": [
+                        -3.9475938,
+                        3.735862199999999,
+                        -4.7918474999999985
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8858,
+                        0.4052000000000002,
+                        0.4950000000000001
+                    ],
+                    "xyz": [
+                        -6.966406199999999,
+                        1.7211378000000017,
+                        -4.791847500000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8908,
+                        0.0948000000000001,
+                        0.5050000000000001
+                    ],
+                    "xyz": [
+                        -6.966406199999999,
+                        -1.7211377999999995,
+                        -4.888652500000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0948,
+                        0.8907999999999997,
+                        0.004999999999999782
+                    ],
+                    "xyz": [
+                        -1.0073622000000018,
+                        9.694906199999997,
+                        -0.0484024999999973
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5898000000000001,
+                        0.6092,
+                        0.995
+                    ],
+                    "xyz": [
+                        -1.007362200000001,
+                        1.2190937999999996,
+                        -9.6320975
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4052,
+                        0.8857999999999999,
+                        0.9949999999999999
+                    ],
+                    "xyz": [
+                        1.0073621999999987,
+                        4.2379062,
+                        -9.632097499999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9101999999999999,
+                        0.6141999999999999,
+                        0.004999999999999782
+                    ],
+                    "xyz": [
+                        -9.9066378,
+                        6.676093799999999,
+                        -0.04840249999999748
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38580000000000003,
+                        0.0898000000000001,
+                        0.495
+                    ],
+                    "xyz": [
+                        -1.5094062000000004,
+                        -1.7211377999999988,
+                        -4.7918475
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.39080000000000004,
+                        0.4102000000000001,
+                        0.5050000000000001
+                    ],
+                    "xyz": [
+                        -1.5094061999999997,
+                        1.7211378000000008,
+                        -4.888652500000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11420000000000019,
+                        0.5948,
+                        0.5050000000000001
+                    ],
+                    "xyz": [
+                        1.5094061999999981,
+                        3.7358621999999997,
+                        -4.888652500000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10920000000000007,
+                        0.9052,
+                        0.4949999999999999
+                    ],
+                    "xyz": [
+                        1.5094061999999977,
+                        7.1781378,
+                        -4.7918474999999985
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {C. Wibbelmann and W. Brockner and B. Eisenmann and H. Sch\\\"{a}fer},\n    title = \"  Kristallstruktur und Schwingungsspektrum des Praseodym-ortho-Thiophosphates PrPS$_4$\",\n    journal = { Zeitschrift f\\\"{u}r Naturforschung},\n    volume = \"39a\",\n    year = \"1983\",\n    page_first = \"190\",\n    page_last = \"194\",\n    pages = \"190--194\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.633226"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI96",
+            "aflow": "ABC4_tI96_142_e_ab_2g",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.21475,
+                        -4.21475,
+                        4.2147499999999996
+                    ],
+                    [
+                        -4.21475,
+                        4.21475,
+                        -4.21475
+                    ],
+                    [
+                        4.21475,
+                        -4.21475,
+                        -4.21475
+                    ]
+                ],
+                "a": 7.300161141200926,
+                "b": 7.300161141200927,
+                "c": 7.300161141200927,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 299.48525798618766
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6664,
+                        0.6664,
+                        0.6664
+                    ],
+                    "xyz": [
+                        -2.8087094,
+                        -2.8087094,
+                        -2.808709400000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.0,
+                        0.3335999999999999
+                    ],
+                    "xyz": [
+                        -2.8087094000000006,
+                        -5.6207906,
+                        2.8087093999999997
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.33360000000000023,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        2.8087093999999984,
+                        -2.8087093999999992,
+                        -5.6207906
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3336000000000001,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.4060406000000008,
+                        -1.4060406000000008,
+                        -7.0234594
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35240000000000005,
+                        0.3523999999999999,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        1.2441941999999995,
+                        -4.21475,
+                        -4.2147499999999996
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6476,
+                        0.6476,
+                        2.785025556555874e-17
+                    ],
+                    "xyz": [
+                        -5.4589442,
+                        -2.069572339891135e-16,
+                        -4.718957051508266e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.35239999999999994,
+                        0.35239999999999994
+                    ],
+                    "xyz": [
+                        -4.21475,
+                        -4.21475,
+                        1.2441942
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0301407001985886e-34,
+                        0.6476,
+                        0.6476000000000001
+                    ],
+                    "xyz": [
+                        3.783558799597131e-16,
+                        -3.783558799597131e-16,
+                        -5.4589442
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35240000000000005,
+                        1.388725580280744e-16,
+                        0.35240000000000005
+                    ],
+                    "xyz": [
+                        -5.765584454309191e-16,
+                        -2.9705558,
+                        -9.777537890443e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6476000000000001,
+                        1.388725580280744e-16,
+                        0.6476000000000001
+                    ],
+                    "xyz": [
+                        -5.098225397404121e-16,
+                        -5.4589442,
+                        -8.224450898097757e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7516,
+                        0.2516000000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.1208622000000004,
+                        -4.21475,
+                        -8.881784197001252e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24839999999999984,
+                        0.7483999999999998,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -2.0938877999999996,
+                        4.679312493038879e-16,
+                        -4.21475
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.7516,
+                        0.25160000000000005
+                    ],
+                    "xyz": [
+                        -4.21475,
+                        9.99368587883964e-17,
+                        -2.1208622000000013
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.24839999999999982,
+                        0.7483999999999997
+                    ],
+                    "xyz": [
+                        -1.6979182504428548e-16,
+                        -4.21475,
+                        -2.0938877999999987
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25160000000000016,
+                        0.5000000000000002,
+                        0.7516
+                    ],
+                    "xyz": [
+                        -1.6542490932636156e-15,
+                        -2.1208622000000004,
+                        -4.214750000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7484,
+                        0.5,
+                        0.24839999999999993
+                    ],
+                    "xyz": [
+                        -4.214750000000001,
+                        -2.0938877999999996,
+                        -6.490878612375183e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33100000000000007,
+                        0.33100000000000007,
+                        0.33099999999999985
+                    ],
+                    "xyz": [
+                        -1.3950822500000013,
+                        -1.3950822499999995,
+                        -1.3950822499999997
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.0,
+                        0.6689999999999999
+                    ],
+                    "xyz": [
+                        -1.3950822500000004,
+                        -7.03441775,
+                        1.3950822499999995
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.669,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        1.3950822499999997,
+                        -1.3950822499999997,
+                        -7.03441775
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.669,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.8196677500000007,
+                        -2.8196677500000003,
+                        -5.609832250000001
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Liang Jingkui and Xie Sishen\",\n    title = \"  The Structure of NiGa$_4$ Crystal -- A New Vacancy Controlled $\\gamma$-Brass Phase\",\n    journal = \" Scientia Sinica, Series A: Mathematical, Physical, Astronomical and Technical Sciences, English Edition\",\n    volume = \"26\",\n    year = \"1983\",\n    page_first = \"1305\",\n    page_last = \"1313\",\n    pages = \"1305--1313\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.660249"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI40",
+            "aflow": "A4B_cI40_197_cde_c",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.3936480574296878e-16,
+                        -2.276,
+                        -3.081
+                    ],
+                    [
+                        1.3936480574296878e-16,
+                        -2.276,
+                        3.081
+                    ],
+                    [
+                        -3.875,
+                        0.0,
+                        -2.372753173347997e-16
+                    ]
+                ],
+                "a": 3.8305008810859187,
+                "b": 3.8305008810859187,
+                "c": 3.875,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 107.09186443274955,
+                "volume": 54.345758999999994
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5535999999999999,
+                        0.13640000000000008,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.9375,
+                        -1.5704399999999998,
+                        -1.2853931999999997
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8635999999999999,
+                        0.44640000000000013,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.9374999999999998,
+                        -2.98156,
+                        -1.2853931999999997
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ce",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ce"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3856000000000003,
+                        0.6143999999999997,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.9374999999999998,
+                        -2.276,
+                        0.7049327999999981
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"O. Yi. Bodak and Je. P. Marusin\",\n    title = \"  The Crystal Structure of RNiC$_2$ Compounds (R=Ce,La,Pr)\",\n    journal = \" Dopovidi Akademii Nauk Ukrains'koj RSR Seriya A, Fiziko-Tekhnichni ta Matematichni Nauki\",\n    volume = \"12\",\n    year = \"1979\",\n    page_first = \"1048\",\n    page_last = \"1050\",\n    pages = \"1048--1050\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.675558"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "A2BC_oC8_38_e_a_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.83,
+                        0.0,
+                        -3.4300000000000006
+                    ],
+                    [
+                        5.83,
+                        0.0,
+                        -3.4299999999999997
+                    ],
+                    [
+                        6.839652373237968e-16,
+                        -11.17,
+                        3.4299999999999993
+                    ]
+                ],
+                "a": 6.764155527484566,
+                "b": 6.764155527484565,
+                "c": 11.684767862478056,
+                "alpha": 98.56040200723811,
+                "beta": 98.56040200723811,
+                "gamma": 119.06032073309046,
+                "volume": 446.73074600000007
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.9149999999999996,
+                        -5.585,
+                        -1.7150000000000005
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.73611,
+                        0.98611,
+                        0.7222200000000001
+                    ],
+                    "xyz": [
+                        1.4575000000000005,
+                        -8.067197400000001,
+                        -3.4300000000000006
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26388999999999996,
+                        0.013889999999999956,
+                        0.2777799999999999
+                    ],
+                    "xyz": [
+                        -1.4574999999999998,
+                        -3.102802599999999,
+                        -2.733631987439366e-16
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23611000000000004,
+                        0.48611000000000015,
+                        0.22222000000000008
+                    ],
+                    "xyz": [
+                        1.457500000000001,
+                        -2.482197400000001,
+                        -1.7150000000000007
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26388999999999996,
+                        0.01388999999999994,
+                        0.7777799999999999
+                    ],
+                    "xyz": [
+                        -1.4574999999999996,
+                        -8.6878026,
+                        1.7149999999999994
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7138900000000001,
+                        0.7583300000000002,
+                        0.8388800000000001
+                    ],
+                    "xyz": [
+                        0.259085200000001,
+                        -9.370289600000001,
+                        -2.172356200000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9194499999999999,
+                        0.8750099999999996,
+                        0.16111999999999993
+                    ],
+                    "xyz": [
+                        -0.25908520000000096,
+                        -1.7997103999999993,
+                        -5.602356199999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.00833000000000017,
+                        0.46389000000000014,
+                        0.33888000000000007
+                    ],
+                    "xyz": [
+                        2.6559148,
+                        -3.785289600000001,
+                        -0.4573562000000009
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500999999999995,
+                        0.6694499999999999,
+                        0.66112
+                    ],
+                    "xyz": [
+                        3.1740852,
+                        -7.3847104,
+                        -0.4573561999999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.044439999999999924,
+                        0.35,
+                        0.027779999999999916
+                    ],
+                    "xyz": [
+                        1.7814148000000003,
+                        -0.31030259999999904,
+                        -1.2576437999999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3222200000000002,
+                        0.016660000000000147,
+                        0.9722200000000001
+                    ],
+                    "xyz": [
+                        -1.7814147999999994,
+                        -10.859697400000002,
+                        2.1723561999999985
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6000000000000001,
+                        0.79444,
+                        0.52778
+                    ],
+                    "xyz": [
+                        1.1335852,
+                        -5.8953026,
+                        -2.972643800000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2666599999999998,
+                        0.07221999999999996,
+                        0.4722200000000001
+                    ],
+                    "xyz": [
+                        -1.1335851999999986,
+                        -5.274697400000001,
+                        0.4573562000000006
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5347200000000001,
+                        0.6597200000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.7287500000000007,
+                        -8.3775,
+                        -1.5244292000000015
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.90972,
+                        0.7847200000000001,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -0.728749999999999,
+                        -2.7925000000000013,
+                        -4.954429200000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.90972,
+                        0.2847200000000001,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -3.6437499999999994,
+                        -2.7925000000000013,
+                        -3.2394292000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.034720000000000195,
+                        0.6597200000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.64375,
+                        -8.3775,
+                        0.19057079999999849
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  The Crystal Structure of Germanium Disulphide\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"4\",\n    year = \"1936\",\n    page_first = \"618\",\n    page_last = \"619\",\n    pages = \"618--619\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.705375"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oF72",
+            "aflow": "AB2_oF72_43_ab_3b",
+            "strukturbericht": "C44",
+            "mineral": "Germanium disuphide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.8560686424521196,
+                        0.0,
+                        -0.39824314131157007
+                    ],
+                    [
+                        2.514322343329431e-16,
+                        -4.1062,
+                        -2.514322343329431e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.6674
+                    ]
+                ],
+                "a": 2.8837,
+                "b": 4.1062,
+                "c": 4.6674,
+                "alpha": 90.0,
+                "beta": 97.93799999999999,
+                "gamma": 90.0,
+                "volume": 54.73734917694924
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4112999999999999,
+                        0.75,
+                        0.7184
+                    ],
+                    "xyz": [
+                        -1.1747010326405563,
+                        -3.07965,
+                        3.189262755978551
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5887,
+                        0.2500000000000001,
+                        0.2815999999999999
+                    ],
+                    "xyz": [
+                        -1.6813676098115629,
+                        -1.0265500000000005,
+                        1.079894102709878
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9613,
+                        0.75,
+                        0.8251999999999999
+                    ],
+                    "xyz": [
+                        -2.745538785989223,
+                        -3.07965,
+                        3.468707348257187
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.038699999999999735,
+                        0.2500000000000001,
+                        0.17479999999999993
+                    ],
+                    "xyz": [
+                        -0.1105298564628962,
+                        -1.0265500000000005,
+                        0.8004495104312419
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Sitepu and W. W. Schmal and J. K. Stalick\",\n    title = \"  Correction of intensities for preferred orientation in neutron-diffraction data of NiTi shape-memory alloy using the generalized spherical-harmonic description\",\n    journal = \" Applied Physics A\",\n    volume = \"74\",\n    year = \"2002\",\n    page_first = \"S1719\",\n    page_last = \"S1721\",\n    pages = \"S1719--S1721\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.712804"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP4",
+            "aflow": "AB_mP4_11_e_e",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5650000000000008,
+                        -2.7106595138452936,
+                        -0.0
+                    ],
+                    [
+                        1.564999999999999,
+                        -2.7106595138452936,
+                        -0.0
+                    ],
+                    [
+                        -6.661338147750939e-16,
+                        -1.807106342563529,
+                        4.993333333333334
+                    ]
+                ],
+                "a": 3.130000000000001,
+                "b": 3.1300000000000003,
+                "c": 5.310274108848914,
+                "alpha": 72.85974853264332,
+                "beta": 72.85974853264332,
+                "gamma": 59.999999999999986,
+                "volume": 42.365258963156606
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.5000000000000004,
+                        0.49999999999999956
+                    ],
+                    "xyz": [
+                        -1.9317880628477736e-16,
+                        -3.6142126851270575,
+                        2.496666666666665
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. H. Johansson and J. O. Linde\",\n    title = {  Gitterstruktur und elektrisches Leitverm\\\"{o}gen der Mischkristallreihen Au-Cu, Pd-Cu und Pt-Cu},\n    journal = \" Annalen der Physik\",\n    volume = \"387\",\n    year = \"1927\",\n    page_first = \"449\",\n    page_last = \"478\",\n    pages = \"449--478\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.727412"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR2",
+            "aflow": "AB_hR2_166_a_b",
+            "strukturbericht": "L1_1",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.5435,
+                        -5.5435,
+                        0.0
+                    ],
+                    [
+                        -5.5435,
+                        0.0,
+                        -5.5435
+                    ],
+                    [
+                        0.0,
+                        -5.5435,
+                        -5.5435
+                    ]
+                ],
+                "a": 7.839692883015252,
+                "b": 7.839692883015252,
+                "c": 7.839692883015252,
+                "alpha": 60.00000000000001,
+                "beta": 60.00000000000001,
+                "gamma": 60.00000000000001,
+                "volume": 340.70785887575
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        4.300239461092708e-18,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.3838377452567426e-17,
+                        -2.7717499999999995,
+                        -2.7717499999999995
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.49999999999999994,
+                        3.205581507672162e-17
+                    ],
+                    "xyz": [
+                        -2.7717499999999995,
+                        -1.777014108778063e-16,
+                        -2.7717499999999995
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        3.3199223938796743e-17,
+                        5.635297003651587e-34
+                    ],
+                    "xyz": [
+                        -2.77175,
+                        -2.77175,
+                        -1.8403989790471974e-16
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.49999999999999994,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -5.543499999999998,
+                        -5.543499999999999,
+                        -5.5435
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.5000000000000002,
+                        2.574215387868645e-17
+                    ],
+                    "xyz": [
+                        -5.5435,
+                        -2.7717499999999986,
+                        -2.7717500000000013
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.0,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -2.7717499999999986,
+                        -5.543499999999999,
+                        -2.7717500000000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.77175,
+                        -2.77175,
+                        -5.5435
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2953,
+                        0.2953000000000001,
+                        0.2953000000000002
+                    ],
+                    "xyz": [
+                        -3.2739911000000004,
+                        -3.273991100000001,
+                        -3.2739911000000017
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2953000000000001,
+                        0.29530000000000006,
+                        0.6140999999999999
+                    ],
+                    "xyz": [
+                        -3.273991100000001,
+                        -5.0412589,
+                        -5.0412589
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2952999999999999,
+                        0.6141000000000001,
+                        0.2953000000000002
+                    ],
+                    "xyz": [
+                        -5.0412589,
+                        -3.2739911000000004,
+                        -5.041258900000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6140999999999999,
+                        0.2953000000000002,
+                        0.2953000000000001
+                    ],
+                    "xyz": [
+                        -5.0412589,
+                        -5.0412589,
+                        -3.2739911000000013
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7046999999999999,
+                        0.7047000000000003,
+                        0.7047
+                    ],
+                    "xyz": [
+                        -7.813008900000002,
+                        -7.813008899999999,
+                        -7.813008900000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7046999999999999,
+                        0.7046999999999999,
+                        0.3859000000000003
+                    ],
+                    "xyz": [
+                        -7.813008899999999,
+                        -6.045741100000001,
+                        -6.045741100000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7047000000000001,
+                        0.3859000000000002,
+                        0.7047
+                    ],
+                    "xyz": [
+                        -6.045741100000002,
+                        -7.8130089,
+                        -6.045741100000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38590000000000035,
+                        0.7047000000000002,
+                        0.7047000000000001
+                    ],
+                    "xyz": [
+                        -6.0457411000000025,
+                        -6.0457411000000025,
+                        -7.813008900000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.677,
+                        0.677,
+                        0.07299999999999988
+                    ],
+                    "xyz": [
+                        -7.505899,
+                        -4.1576249999999995,
+                        -4.1576249999999995
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07299999999999973,
+                        0.07300000000000012,
+                        0.6770000000000004
+                    ],
+                    "xyz": [
+                        -0.8093509999999992,
+                        -4.157625,
+                        -4.157625000000003
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07299999999999951,
+                        0.6770000000000002,
+                        0.6770000000000002
+                    ],
+                    "xyz": [
+                        -4.157624999999998,
+                        -4.157624999999998,
+                        -7.505899000000001
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.677,
+                        0.07300000000000005,
+                        0.0729999999999999
+                    ],
+                    "xyz": [
+                        -4.157625,
+                        -4.1576249999999995,
+                        -0.8093509999999997
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.677,
+                        0.07299999999999983,
+                        0.6770000000000002
+                    ],
+                    "xyz": [
+                        -4.1576249999999995,
+                        -7.505899000000001,
+                        -4.1576249999999995
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07299999999999984,
+                        0.6770000000000002,
+                        0.07299999999999997
+                    ],
+                    "xyz": [
+                        -4.157625,
+                        -0.8093509999999989,
+                        -4.157625
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3230000000000002,
+                        0.9270000000000002,
+                        0.32299999999999984
+                    ],
+                    "xyz": [
+                        -6.929375000000002,
+                        -3.5811010000000003,
+                        -6.929375
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.927,
+                        0.3229999999999999,
+                        0.9270000000000002
+                    ],
+                    "xyz": [
+                        -6.929374999999999,
+                        -10.277649,
+                        -6.929375
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32299999999999995,
+                        0.3229999999999999,
+                        0.9270000000000003
+                    ],
+                    "xyz": [
+                        -3.581100999999999,
+                        -6.929375000000001,
+                        -6.929375000000001
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.927,
+                        0.927,
+                        0.32299999999999995
+                    ],
+                    "xyz": [
+                        -10.277649,
+                        -6.929374999999999,
+                        -6.929374999999999
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.927,
+                        0.32299999999999995,
+                        0.323
+                    ],
+                    "xyz": [
+                        -6.929374999999999,
+                        -6.929375,
+                        -3.581101
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32299999999999995,
+                        0.9269999999999999,
+                        0.9269999999999999
+                    ],
+                    "xyz": [
+                        -6.929374999999999,
+                        -6.929374999999999,
+                        -10.277648999999998
+                    ],
+                    "label": "W"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Qi-Bin Yang and Sten Andersson\",\n    title = \"  Application of coincidence site lattices for crystal structure description. Part I: $\\Sigma = 3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"43\",\n    year = \"1987\",\n    page_first = \"1\",\n    page_last = \"14\",\n    pages = \"1--14\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.836823"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF112",
+            "aflow": "AB3C3_cF112_227_c_de_f",
+            "strukturbericht": "E9_3",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.966630982438277e-16,
+                        6.478,
+                        0.0
+                    ],
+                    [
+                        6.478,
+                        0.0,
+                        3.966630982438277e-16
+                    ],
+                    [
+                        1.9833154912191385e-16,
+                        -3.239,
+                        -6.0775
+                    ]
+                ],
+                "a": 6.478,
+                "b": 6.478,
+                "c": 6.886735601865372,
+                "alpha": 90.0,
+                "beta": 118.05535808009687,
+                "gamma": 90.0,
+                "volume": 255.03915150999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9899999999999999,
+                        1.1102230246251565e-16,
+                        0.9799999999999999
+                    ],
+                    "xyz": [
+                        5.208709262302626e-16,
+                        3.2389999999999994,
+                        -5.955949999999999
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4900000000000001,
+                        0.5,
+                        0.9800000000000002
+                    ],
+                    "xyz": [
+                        3.239,
+                        -5.770495192791711e-17,
+                        -5.9559500000000005
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.762,
+                        1.1102230246251565e-16,
+                        0.5239999999999999
+                    ],
+                    "xyz": [
+                        5.208709262302625e-16,
+                        3.2390000000000003,
+                        -3.1846099999999993
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26200000000000023,
+                        0.5,
+                        0.524
+                    ],
+                    "xyz": [
+                        3.239,
+                        1.5154668631112145e-15,
+                        -3.1846099999999997
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03300000000000036,
+                        0.3420000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.2154760000000002,
+                        -2.2154759999999976,
+                        -4.5581249999999995
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7170000000000001,
+                        0.6579999999999998,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        4.262523999999998,
+                        2.2154760000000007,
+                        -4.558124999999999
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21699999999999986,
+                        0.8420000000000001,
+                        0.7499999999999998
+                    ],
+                    "xyz": [
+                        5.4544760000000005,
+                        -1.023524,
+                        -4.558124999999998
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5330000000000001,
+                        0.15799999999999992,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.0235239999999994,
+                        1.0235240000000008,
+                        -4.5581249999999995
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.2500000000000001,
+                        0.24999999999999997
+                    ],
+                    "xyz": [
+                        1.6195000000000006,
+                        1.6194999999999997,
+                        -1.5193749999999997
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.75,
+                        0.24999999999999997
+                    ],
+                    "xyz": [
+                        4.858499999999999,
+                        4.858499999999999,
+                        -1.5193749999999995
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.7499999999999999,
+                        0.24999999999999992
+                    ],
+                    "xyz": [
+                        4.858499999999999,
+                        1.6195,
+                        -1.519374999999999
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8750000000000001,
+                        0.2500000000000001,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        1.6195000000000004,
+                        4.8585,
+                        -1.5193750000000001
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. Schubert and H. Pfisterer\",\n    title = {  Zur Kristallchemie der B-Metall-reichsten Phasen in Legierungen von \\\"{U}\"bergangsmetallen der Eisen- und Platintriaden mit Elementen der vierten Nebengruppe},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"41\",\n    year = \"1950\",\n    page_first = \"433\",\n    page_last = \"441\",\n    pages = \"433--441\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.855532"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC24",
+            "aflow": "AB2_oC24_41_2a_2b",
+            "strukturbericht": "C_e",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.74,
+                        -5.74,
+                        0.0
+                    ],
+                    [
+                        -5.74,
+                        0.0,
+                        -5.74
+                    ],
+                    [
+                        0.0,
+                        -5.74,
+                        -5.74
+                    ]
+                ],
+                "a": 8.117585848021566,
+                "b": 8.117585848021566,
+                "c": 8.117585848021566,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 378.238448
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7499999999999999,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -8.61,
+                        -8.61,
+                        -8.61
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.24999999999999997,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.87,
+                        -2.87,
+                        -2.87
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        1.254411789308508e-16,
+                        0.49999999999999983
+                    ],
+                    "xyz": [
+                        -7.200323670630836e-16,
+                        -2.869999999999999,
+                        -2.8699999999999997
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000001,
+                        0.9999999999999997
+                    ],
+                    "xyz": [
+                        -5.740000000000001,
+                        -8.609999999999998,
+                        -8.61
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.9999999999999999,
+                        8.434890416792816e-17
+                    ],
+                    "xyz": [
+                        -8.609999999999998,
+                        -2.869999999999999,
+                        -5.74
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.49999999999999994,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.8700000000000006,
+                        -2.8700000000000006,
+                        -5.74
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.49999999999999983,
+                        5.900187423420601e-17
+                    ],
+                    "xyz": [
+                        -8.609999999999998,
+                        -5.739999999999999,
+                        -2.8699999999999997
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999998,
+                        0.5
+                    ],
+                    "xyz": [
+                        -8.61,
+                        -5.74,
+                        -8.61
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.12499999999999992,
+                        0.12499999999999988
+                    ],
+                    "xyz": [
+                        -1.4350000000000003,
+                        -1.435,
+                        -1.434999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.125,
+                        0.6249999999999999
+                    ],
+                    "xyz": [
+                        -1.4350000000000007,
+                        -4.305000000000001,
+                        -4.305
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.6249999999999999,
+                        0.12499999999999994
+                    ],
+                    "xyz": [
+                        -4.305000000000001,
+                        -1.4350000000000005,
+                        -4.304999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.12499999999999994,
+                        0.125
+                    ],
+                    "xyz": [
+                        -4.305,
+                        -4.305000000000001,
+                        -1.4349999999999996
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.875,
+                        0.8749999999999999
+                    ],
+                    "xyz": [
+                        -10.045,
+                        -10.045,
+                        -10.045
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.8749999999999999,
+                        0.3750000000000001
+                    ],
+                    "xyz": [
+                        -10.045,
+                        -7.175000000000001,
+                        -7.175000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.3750000000000001,
+                        0.8749999999999999
+                    ],
+                    "xyz": [
+                        -7.175000000000001,
+                        -10.045,
+                        -7.175000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.8749999999999998,
+                        0.8750000000000001
+                    ],
+                    "xyz": [
+                        -7.174999999999999,
+                        -7.175000000000001,
+                        -10.045
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3749999999999998,
+                        0.3749999999999999,
+                        0.37499999999999994
+                    ],
+                    "xyz": [
+                        -4.304999999999999,
+                        -4.304999999999999,
+                        -4.304999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.37499999999999994,
+                        0.8749999999999999
+                    ],
+                    "xyz": [
+                        -4.305,
+                        -7.175,
+                        -7.175
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3750000000000002,
+                        0.8749999999999999,
+                        0.37499999999999994
+                    ],
+                    "xyz": [
+                        -7.175000000000001,
+                        -4.305000000000001,
+                        -7.175
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8750000000000004,
+                        0.37499999999999983,
+                        0.3749999999999999
+                    ],
+                    "xyz": [
+                        -7.175000000000002,
+                        -7.1750000000000025,
+                        -4.304999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6250000000000002,
+                        0.6249999999999999,
+                        0.6249999999999998
+                    ],
+                    "xyz": [
+                        -7.175000000000001,
+                        -7.175,
+                        -7.174999999999998
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.625,
+                        0.12499999999999989
+                    ],
+                    "xyz": [
+                        -7.175000000000001,
+                        -4.305,
+                        -4.305
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6250000000000004,
+                        0.12499999999999992,
+                        0.6249999999999998
+                    ],
+                    "xyz": [
+                        -4.305000000000002,
+                        -7.175000000000002,
+                        -4.304999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.625,
+                        0.625
+                    ],
+                    "xyz": [
+                        -4.305,
+                        -4.305,
+                        -7.175000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.49999999999999994,
+                        0.5
+                    ],
+                    "xyz": [
+                        -5.74,
+                        -5.74,
+                        -5.74
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999998,
+                        0.7499999999999999,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -8.609999999999998,
+                        -5.739999999999999,
+                        -5.74
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.24999999999999994,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -2.8699999999999997,
+                        -5.739999999999999,
+                        -5.739999999999999
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000002,
+                        0.7499999999999999,
+                        0.7499999999999998
+                    ],
+                    "xyz": [
+                        -5.740000000000001,
+                        -5.74,
+                        -8.61
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999998,
+                        0.2500000000000001,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -5.739999999999999,
+                        -5.739999999999999,
+                        -2.8700000000000014
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.2500000000000001,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -5.74,
+                        -8.61,
+                        -5.74
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999978,
+                        0.7499999999999999,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        -5.739999999999998,
+                        -2.869999999999999,
+                        -5.74
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cF128 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.989724"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF128",
+            "aflow": "A9B16C7_cF128_225_acd_2f_be",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.4883
+                    ],
+                    [
+                        5.2857,
+                        -0.0,
+                        3.236557793126583e-16
+                    ],
+                    [
+                        -3.5928075469985475e-16,
+                        5.8675,
+                        3.5928075469985475e-16
+                    ]
+                ],
+                "a": 3.4883,
+                "b": 5.2857,
+                "c": 5.8675,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 108.18559464142501
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.0020000000000000005,
+                        0.2003
+                    ],
+                    "xyz": [
+                        0.010571399999999932,
+                        1.17526025,
+                        0.8720750000000002
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.9980000000000001,
+                        0.7997000000000001
+                    ],
+                    "xyz": [
+                        5.275128600000001,
+                        4.692239750000001,
+                        2.6162250000000014
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.498,
+                        0.7003
+                    ],
+                    "xyz": [
+                        2.6322786,
+                        4.10901025,
+                        2.6162250000000005
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.502,
+                        0.29969999999999997
+                    ],
+                    "xyz": [
+                        2.6534214,
+                        1.7584897499999996,
+                        0.8720750000000003
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2506,
+                        0.19959999999999997,
+                        0.5867
+                    ],
+                    "xyz": [
+                        1.0550257199999997,
+                        3.4424622499999997,
+                        0.8741679800000003
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7506,
+                        0.8004000000000001,
+                        0.41330000000000006
+                    ],
+                    "xyz": [
+                        4.230674280000001,
+                        2.42503775,
+                        2.618317980000001
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7505999999999999,
+                        0.30040000000000006,
+                        0.0867
+                    ],
+                    "xyz": [
+                        1.5878242800000004,
+                        0.50871225,
+                        2.61831798
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2506,
+                        0.6996000000000001,
+                        0.9133
+                    ],
+                    "xyz": [
+                        3.6978757200000003,
+                        5.358787749999999,
+                        0.8741679800000005
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. S. Lyman and C. T. Prewitt\",\n    title = \"  Room- and high-pressure crystal chemistry of CoAs and FeAs\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"40\",\n    year = \"1984\",\n    page_first = \"14\",\n    page_last = \"20\",\n    pages = \"14--20\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:10.998642"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_33_a_a",
+            "strukturbericht": "None",
+            "mineral": "Modderite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.3785000000000007,
+                        -4.119682845802576,
+                        -0.0
+                    ],
+                    [
+                        2.378499999999999,
+                        -4.119682845802576,
+                        -0.0
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -2.7464552305350503,
+                        8.613333333333333
+                    ]
+                ],
+                "a": 4.757000000000001,
+                "b": 4.757000000000001,
+                "c": 9.04060437384827,
+                "alpha": 74.7464602969766,
+                "beta": 74.7464602969766,
+                "gamma": 59.999999999999986,
+                "volume": 168.79834690898562
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.91,
+                        0.40998999999999985,
+                        0.7700100000000001
+                    ],
+                    "xyz": [
+                        -1.189273785000002,
+                        -7.552738151695236,
+                        6.6323528000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.91,
+                        0.9099999999999998,
+                        0.7700100000000001
+                    ],
+                    "xyz": [
+                        -2.648004038263707e-15,
+                        -9.612620771424982,
+                        6.6323528000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4099900000000001,
+                        0.9100000000000001,
+                        0.7700099999999996
+                    ],
+                    "xyz": [
+                        1.1892737849999981,
+                        -7.552738151695236,
+                        6.632352799999997
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0900000000000003,
+                        0.5900100000000001,
+                        0.22998999999999947
+                    ],
+                    "xyz": [
+                        1.1892737849999988,
+                        -3.4330827704449662,
+                        1.9809805333333288
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0900000000000003,
+                        0.09000000000000019,
+                        0.22998999999999947
+                    ],
+                    "xyz": [
+                        -6.271538843805044e-16,
+                        -1.3732001507152205,
+                        1.9809805333333288
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5900100000000004,
+                        0.08999999999999986,
+                        0.22999000000000014
+                    ],
+                    "xyz": [
+                        -1.189273785000002,
+                        -3.4330827704449667,
+                        1.9809805333333346
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8330000000000001,
+                        0.8330000000000001,
+                        0.5009999999999998
+                    ],
+                    "xyz": [
+                        -1.8772401411126793e-15,
+                        -8.239365691605151,
+                        4.315279999999998
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16700000000000026,
+                        0.16700000000000004,
+                        0.49899999999999967
+                    ],
+                    "xyz": [
+                        -1.2448735375869544e-15,
+                        -2.7464552305350507,
+                        4.29805333333333
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6539999999999999,
+                        0.654,
+                        0.038000000000000034
+                    ],
+                    "xyz": [
+                        -8.873111134732881e-16,
+                        -5.4929104610701005,
+                        0.32730666666666697
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3460000000000001,
+                        0.3460000000000002,
+                        0.9619999999999997
+                    ],
+                    "xyz": [
+                        -1.2490910528129006e-15,
+                        -5.492910461070101,
+                        8.286026666666665
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.552,
+                        0.552,
+                        0.3440000000000002
+                    ],
+                    "xyz": [
+                        -1.2082050915296353e-15,
+                        -5.492910461070101,
+                        2.9629866666666684
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44799999999999995,
+                        0.4480000000000002,
+                        0.6559999999999999
+                    ],
+                    "xyz": [
+                        -9.281970747565539e-16,
+                        -5.492910461070101,
+                        5.650346666666666
+                    ],
+                    "label": "W"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Arnfelt\",\n    title = \"  Crystal Structure of Fe$_7$W$_6$\",\n    journal = \" Jernkontorets Annaler\",\n    volume = \"119\",\n    year = \"1935\",\n    page_first = \"185\",\n    page_last = \"187\",\n    pages = \"185--187\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.026389"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR13",
+            "aflow": "A7B6_hR13_166_ah_3c",
+            "strukturbericht": "D8_5",
+            "mineral": "Frank-Kasper $\\mu$ Phase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -6.18
+                    ],
+                    [
+                        3.9556091612459507e-16,
+                        -6.46,
+                        -3.9556091612459507e-16
+                    ],
+                    [
+                        -7.43,
+                        0.0,
+                        -4.549562858832417e-16
+                    ]
+                ],
+                "a": 6.18,
+                "b": 6.46,
+                "c": 7.43,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 296.626404
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5017,
+                        0.8486,
+                        1.0743445202350569e-33
+                    ],
+                    "xyz": [
+                        3.356729934233314e-16,
+                        -5.481956,
+                        -3.1005060000000007
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0016999999999999238,
+                        0.15139999999999987,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.715,
+                        -0.9780439999999991,
+                        -0.010505999999999816
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.013399999999999856,
+                        0.6744999999999999,
+                        0.7534
+                    ],
+                    "xyz": [
+                        -5.5977619999999995,
+                        -4.357269999999999,
+                        -0.08281199999999972
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5134,
+                        0.3255,
+                        0.7465999999999999
+                    ],
+                    "xyz": [
+                        -5.547237999999999,
+                        -2.10273,
+                        -3.172812
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.013399999999999967,
+                        0.6744999999999999,
+                        0.24660000000000004
+                    ],
+                    "xyz": [
+                        -1.832238,
+                        -4.357269999999999,
+                        -0.08281200000000016
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5134000000000001,
+                        0.3255,
+                        0.25339999999999996
+                    ],
+                    "xyz": [
+                        -1.8827619999999996,
+                        -2.10273,
+                        -3.1728120000000004
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.17320000000000002,
+                        1.6134627103693545e-33
+                    ],
+                    "xyz": [
+                        6.851115067277987e-17,
+                        -1.118872,
+                        -6.18
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.8268,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.7149999999999994,
+                        -5.341127999999999,
+                        -3.09
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3545999999999999,
+                        0.1773999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -7.43,
+                        -1.1460039999999994,
+                        -2.1914279999999997
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8546,
+                        0.8226,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.7149999999999994,
+                        -5.313996,
+                        -5.281428
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8834,
+                        0.8564,
+                        5.422027149537415e-34
+                    ],
+                    "xyz": [
+                        3.3875836856910325e-16,
+                        -5.532344,
+                        -5.4594119999999995
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38339999999999996,
+                        0.14359999999999995,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.715,
+                        -0.9276559999999997,
+                        -2.369412
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38160000000000005,
+                        0.6636,
+                        0.7402000000000001
+                    ],
+                    "xyz": [
+                        -5.4996860000000005,
+                        -4.286855999999999,
+                        -2.3582880000000013
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8816000000000002,
+                        0.33640000000000003,
+                        0.7597999999999999
+                    ],
+                    "xyz": [
+                        -5.645313999999999,
+                        -2.173144,
+                        -5.448288000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38160000000000005,
+                        0.6636,
+                        0.25980000000000003
+                    ],
+                    "xyz": [
+                        -1.9303139999999999,
+                        -4.286855999999999,
+                        -2.358288000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8816000000000002,
+                        0.33640000000000003,
+                        0.24019999999999997
+                    ],
+                    "xyz": [
+                        -1.7846859999999996,
+                        -2.173144,
+                        -5.448288000000001
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {G. Adiwidjaja and J. L{\\\"o}hn},\n    title = \"  Strukturverfeinerung von Enargit, Cu$_3$AsS$_4$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1878\",\n    page_last = \"1879\",\n    pages = \"1878--1879\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.036265"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "AB3C4_oP16_31_a_ab_2ab",
+            "strukturbericht": "H2_5",
+            "mineral": "Enargite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5025000000000006,
+                        -2.6024063383722384,
+                        -3.6800636314377963e-16
+                    ],
+                    [
+                        -1.5024999999999993,
+                        2.6024063383722384,
+                        1.8400318157188981e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -3.2537
+                    ]
+                ],
+                "a": 3.005000000000001,
+                "b": 3.005,
+                "c": 3.2537,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 25.444685757001064
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.5025150250000001,
+                        -0.8674601047696182,
+                        -1.6268500000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.502515025,
+                        0.8674601047696185,
+                        -1.62685
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Ulrich Burkhardt and Vladimir Gurin and Frank Haarmann and Horst Borrmann and Walter Schnelle and Alexander Yaresko and Yuri Grin\",\n    title = \"  On the electronic and structural properties of aluminum diboride Al$_{0.9}$B$_2$\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"177\",\n    year = \"2004\",\n    page_first = \"389\",\n    page_last = \"394\",\n    pages = \"389--394\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.045766"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP3",
+            "aflow": "AB2_hP3_191_a_d",
+            "strukturbericht": "C32",
+            "mineral": "hexagonal omega structure"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.87,
+                        -2.87,
+                        2.8699999999999997
+                    ],
+                    [
+                        -2.87,
+                        2.87,
+                        -2.87
+                    ],
+                    [
+                        2.87,
+                        -2.87,
+                        -2.87
+                    ]
+                ],
+                "a": 4.970985817722678,
+                "b": 4.970985817722678,
+                "c": 4.970985817722678,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 94.559612
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.5,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -1.4350000000000007,
+                        -1.435000000000001,
+                        -1.4349999999999998
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        9.389991687803108e-18,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        1.4349999999999996,
+                        -1.4349999999999996,
+                        -1.4349999999999998
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.5000000000000001,
+                        7.582929638444793e-17
+                    ],
+                    "xyz": [
+                        -1.4350000000000005,
+                        1.4349999999999998,
+                        -1.4350000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        3.124629861857709e-17,
+                        8.675744984983492e-17
+                    ],
+                    "xyz": [
+                        -1.4350000000000005,
+                        -1.435000000000001,
+                        1.4350000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000002,
+                        1.833608758440154e-16
+                    ],
+                    "xyz": [
+                        -2.87,
+                        1.1102230246251565e-16,
+                        -1.3855583347321954e-15
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.87
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -2.869999999999999,
+                        -3.1863400806741994e-16,
+                        -2.8700000000000006
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cI16 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.078556"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI16",
+            "aflow": "AB4C3_cI16_229_a_c_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.75984,
+                        0.0,
+                        0.0
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -3.93032
+                    ],
+                    [
+                        1.3799200000000003,
+                        -4.139755,
+                        1.9651599999999998
+                    ]
+                ],
+                "a": 2.75984,
+                "b": 3.93032,
+                "c": 4.785771044672426,
+                "alpha": 114.24413867325173,
+                "beta": 106.75848499830221,
+                "gamma": 90.0,
+                "volume": 44.90414747571655
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6466700000000001,
+                        0.6466700000000001,
+                        0.29334000000000016
+                    ],
+                    "xyz": [
+                        -1.37992,
+                        -1.2143557317000007,
+                        -1.96516
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3533299999999999,
+                        0.3533299999999999,
+                        0.7066599999999998
+                    ],
+                    "xyz": [
+                        1.1741262824216388e-16,
+                        -2.925399268299999,
+                        -9.286681148523709e-17
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {K. Schubert and W. Burkhardt and P. Esslinger and E. G\\\"{u}nzel and H. G. Meissner and W. Schtt and J. Wegst and M. Wilkens},\n    title = \"  Einige strukturelle Ergebnisse an metallischen Phasen\",\n    journal = \" Naturwissenschaften\",\n    volume = \"43\",\n    year = \"1956\",\n    page_first = \"248\",\n    page_last = \"249\",\n    pages = \"248--249\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.090097"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oI6",
+            "aflow": "AB2_oI6_71_a_g",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.94144983455957e-16,
+                        -8.07,
+                        -4.94144983455957e-16
+                    ],
+                    [
+                        -9.296081947961854,
+                        0.0,
+                        0.5088815351118112
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.85
+                    ]
+                ],
+                "a": 8.07,
+                "b": 9.31,
+                "c": 12.85,
+                "alpha": 93.13333,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 963.9990499626703
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.815,
+                        0.563,
+                        0.916
+                    ],
+                    "xyz": [
+                        -5.233694136702523,
+                        -6.57705,
+                        -11.48409969573205
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31499999999999995,
+                        0.43700000000000006,
+                        0.5840000000000001
+                    ],
+                    "xyz": [
+                        -4.06238781125933,
+                        -2.5420499999999997,
+                        -7.2820187691561395
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18500000000000005,
+                        0.43700000000000006,
+                        0.08400000000000007
+                    ],
+                    "xyz": [
+                        -4.062387811259331,
+                        -1.4929500000000004,
+                        -0.8570187691561395
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.685,
+                        0.563,
+                        0.41600000000000004
+                    ],
+                    "xyz": [
+                        -5.233694136702523,
+                        -5.527950000000001,
+                        -5.059099695732051
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.727,
+                        0.754,
+                        0.02300000000000002
+                    ],
+                    "xyz": [
+                        -7.009245788763238,
+                        -5.86689,
+                        0.08814667747430505
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22699999999999998,
+                        0.246,
+                        0.477
+                    ],
+                    "xyz": [
+                        -2.2868361591986157,
+                        -1.8318899999999998,
+                        -6.004265142362494
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27300000000000013,
+                        0.246,
+                        0.977
+                    ],
+                    "xyz": [
+                        -2.2868361591986157,
+                        -2.203110000000001,
+                        -12.429265142362494
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.773,
+                        0.754,
+                        0.523
+                    ],
+                    "xyz": [
+                        -7.009245788763238,
+                        -6.238110000000001,
+                        -6.336853322525695
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.898,
+                        0.76,
+                        0.17200000000000004
+                    ],
+                    "xyz": [
+                        -7.065022280451009,
+                        -7.246860000000001,
+                        -1.8234500333150243
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.39800000000000013,
+                        0.24,
+                        0.32799999999999996
+                    ],
+                    "xyz": [
+                        -2.2310596675108445,
+                        -3.211860000000001,
+                        -4.0926684315731645
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10199999999999998,
+                        0.24,
+                        0.828
+                    ],
+                    "xyz": [
+                        -2.231059667510845,
+                        -0.8231399999999999,
+                        -10.517668431573165
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.602,
+                        0.76,
+                        0.6720000000000002
+                    ],
+                    "xyz": [
+                        -7.065022280451009,
+                        -4.85814,
+                        -8.248450033315025
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08000000000000007,
+                        0.95,
+                        0.14800000000000002
+                    ],
+                    "xyz": [
+                        -8.83127785056376,
+                        -0.6456000000000006,
+                        -1.4183625416437795
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5800000000000001,
+                        0.04999999999999993,
+                        0.352
+                    ],
+                    "xyz": [
+                        -0.4648040973980918,
+                        -4.680600000000001,
+                        -4.4977559232444095
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.92,
+                        0.04999999999999993,
+                        0.852
+                    ],
+                    "xyz": [
+                        -0.46480409739809164,
+                        -7.4244,
+                        -10.92275592324441
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42000000000000004,
+                        0.95,
+                        0.6480000000000001
+                    ],
+                    "xyz": [
+                        -8.83127785056376,
+                        -3.3894000000000006,
+                        -7.843362541643781
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33099999999999996,
+                        0.843,
+                        0.08999999999999997
+                    ],
+                    "xyz": [
+                        -7.836597082131842,
+                        -2.6711699999999996,
+                        -0.7275128659007428
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.831,
+                        0.15699999999999992,
+                        0.41000000000000003
+                    ],
+                    "xyz": [
+                        -1.45948486583001,
+                        -6.70617,
+                        -5.188605598987446
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.669,
+                        0.15699999999999992,
+                        0.91
+                    ],
+                    "xyz": [
+                        -1.45948486583001,
+                        -5.39883,
+                        -11.613605598987446
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16900000000000004,
+                        0.843,
+                        0.59
+                    ],
+                    "xyz": [
+                        -7.836597082131843,
+                        -1.3638300000000003,
+                        -7.152512865900743
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3400000000000001,
+                        0.858,
+                        0.91
+                    ],
+                    "xyz": [
+                        -7.97603831135127,
+                        -2.7438000000000007,
+                        -11.256879642874067
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8399999999999999,
+                        0.1419999999999999,
+                        0.59
+                    ],
+                    "xyz": [
+                        -1.3200436366105819,
+                        -6.7787999999999995,
+                        -7.509238822014122
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66,
+                        0.1419999999999999,
+                        0.08999999999999997
+                    ],
+                    "xyz": [
+                        -1.320043636610582,
+                        -5.3262,
+                        -1.0842388220141228
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16000000000000003,
+                        0.858,
+                        0.41000000000000003
+                    ],
+                    "xyz": [
+                        -7.97603831135127,
+                        -1.2912000000000003,
+                        -4.831879642874067
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.254,
+                        0.632,
+                        0.84
+                    ],
+                    "xyz": [
+                        -5.875123791111892,
+                        -2.04978,
+                        -10.472386869809334
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.754,
+                        0.368,
+                        0.66
+                    ],
+                    "xyz": [
+                        -3.4209581568499616,
+                        -6.08478,
+                        -8.293731595078855
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.746,
+                        0.368,
+                        0.16000000000000014
+                    ],
+                    "xyz": [
+                        -3.4209581568499616,
+                        -6.02022,
+                        -1.8687315950788557
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.246,
+                        0.632,
+                        0.33999999999999997
+                    ],
+                    "xyz": [
+                        -5.875123791111892,
+                        -1.98522,
+                        -4.047386869809335
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.979,
+                        0.6659999999999999,
+                        0.79
+                    ],
+                    "xyz": [
+                        -6.191190577342594,
+                        -7.90053,
+                        -9.812584897615535
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.479,
+                        0.3340000000000001,
+                        0.71
+                    ],
+                    "xyz": [
+                        -3.1048913706192596,
+                        -3.86553,
+                        -8.953533567272654
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.02100000000000013,
+                        0.3340000000000002,
+                        0.20999999999999996
+                    ],
+                    "xyz": [
+                        -3.104891370619261,
+                        -0.16947000000000106,
+                        -2.5285335672726545
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.521,
+                        0.6659999999999999,
+                        0.29000000000000015
+                    ],
+                    "xyz": [
+                        -6.191190577342594,
+                        -4.204470000000001,
+                        -3.3875848976155356
+                    ],
+                    "label": "Se"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. E. Marsh and L. Pauling and J. D. McCullough\",\n    title = \"  The Crystal Structure of $\\beta$ Selenium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"6\",\n    year = \"1953\",\n    page_first = \"71\",\n    page_last = \"75\",\n    pages = \"71--75\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.120091"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP32",
+            "aflow": "A_mP32_14_8e",
+            "strukturbericht": "A_l",
+            "mineral": "beta Selenium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.6271000000000013,
+                        -4.5502706765642,
+                        -1.7763568394002505e-15
+                    ],
+                    [
+                        2.6270999999999987,
+                        -4.550270676564199,
+                        -0.0
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -3.033513784376133,
+                        4.625299999999999
+                    ]
+                ],
+                "a": 5.254200000000003,
+                "b": 5.2542,
+                "c": 5.531329493892042,
+                "alpha": 61.64396360074919,
+                "beta": 61.64396360074922,
+                "gamma": 59.999999999999986,
+                "volume": 110.58182128287336
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7125,
+                        0.7124999999999999,
+                        0.8624999999999999
+                    ],
+                    "xyz": [
+                        -2.8645619210010406e-15,
+                        -9.100541353128397,
+                        3.989321249999998
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2124999999999999,
+                        0.21250000000000013,
+                        0.3624999999999998
+                    ],
+                    "xyz": [
+                        -2.828270950772094e-16,
+                        -3.0335137843761326,
+                        1.6766712499999985
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9872000000000002,
+                        0.9872000000000001,
+                        0.03839999999999988
+                    ],
+                    "xyz": [
+                        -3.0074759393983185e-15,
+                        -9.1005413531284,
+                        0.17761151999999766
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4872000000000003,
+                        0.48719999999999986,
+                        0.5383999999999998
+                    ],
+                    "xyz": [
+                        -2.924675506221774e-15,
+                        -6.067027568752266,
+                        2.4902615199999976
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2535700000000001,
+                        0.8590700000000001,
+                        0.24998999999999993
+                    ],
+                    "xyz": [
+                        1.5907090499999983,
+                        -5.82116127652858,
+                        1.156278746999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6373700000000002,
+                        0.25356999999999985,
+                        0.24999000000000005
+                    ],
+                    "xyz": [
+                        -1.0082809800000025,
+                        -4.812366267534298,
+                        1.1562787469999989
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8590700000000004,
+                        0.63737,
+                        0.24999000000000016
+                    ],
+                    "xyz": [
+                        -0.5824280700000034,
+                        -7.567555162193922,
+                        1.156278746999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13737,
+                        0.3590699999999998,
+                        0.7499900000000002
+                    ],
+                    "xyz": [
+                        0.5824280699999981,
+                        -4.534041377817786,
+                        3.468928747
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7535700000000003,
+                        0.13736999999999988,
+                        0.7499900000000002
+                    ],
+                    "xyz": [
+                        -1.618819020000003,
+                        -6.329123159722365,
+                        3.4689287469999988
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35907,
+                        0.7535699999999996,
+                        0.7499900000000002
+                    ],
+                    "xyz": [
+                        1.0363909499999968,
+                        -7.337918168716645,
+                        3.4689287469999996
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Boysen and F. Altorfer\",\n    title = \"  A neutron powder investigation of the high-temperature structure and phase transition in LiNbO$_3$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"405\",\n    page_last = \"414\",\n    pages = \"405--414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.136981"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR10",
+            "aflow": "ABC3_hR10_161_a_a_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.7287050000000002,
+                        0.9980682970994521,
+                        2.2211333333333334
+                    ],
+                    [
+                        -1.7287049999999997,
+                        0.9980682970994521,
+                        2.2211333333333334
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -1.9961365941989042,
+                        2.2211333333333334
+                    ]
+                ],
+                "a": 2.986301154797427,
+                "b": 2.986301154797427,
+                "c": 2.986301154797427,
+                "alpha": 70.74337672740089,
+                "beta": 70.74337672740089,
+                "gamma": 70.74337672740089,
+                "volume": 22.9936030182146
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Hg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. S. Barrett\",\n    title = \"  The structure of mercury at low temperatures\",\n    journal = \" Acta Crystallographica\",\n    volume = \"10\",\n    year = \"1957\",\n    page_first = \"58\",\n    page_last = \"60\",\n    pages = \"58--60\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.146968"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR1",
+            "aflow": "A_hR1_166_a",
+            "strukturbericht": "A10",
+            "mineral": "alpha"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.583,
+                        -3.583,
+                        0.0
+                    ],
+                    [
+                        -3.583,
+                        0.0,
+                        -3.583
+                    ],
+                    [
+                        0.0,
+                        -3.583,
+                        -3.583
+                    ]
+                ],
+                "a": 5.0671271939828,
+                "b": 5.0671271939828,
+                "c": 5.0671271939828,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 91.99631257400002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        3.7072598688921524e-17,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.3283112110240583e-16,
+                        -1.7915,
+                        -1.7915000000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.4999999999999998,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.7914999999999992,
+                        -3.583,
+                        -5.374499999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000004,
+                        0.9999999999999998,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.374500000000001,
+                        -5.374500000000002,
+                        -7.1659999999999995
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8750000000000004,
+                        0.875,
+                        0.8749999999999999
+                    ],
+                    "xyz": [
+                        -6.270250000000002,
+                        -6.270250000000002,
+                        -6.27025
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500000000000022,
+                        0.12499999999999996,
+                        0.12499999999999986
+                    ],
+                    "xyz": [
+                        -0.8957500000000007,
+                        -0.8957500000000004,
+                        -0.8957499999999994
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Donald R. Peacor\",\n    title = \"  High-temperature single-crystal study of the cristobalite inversion\",\n    journal = { Zeitschrift f\\\"{u}r kristallographie},\n    volume = \"138\",\n    year = \"1973\",\n    page_first = \"274\",\n    page_last = \"298\",\n    pages = \"274--298\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.190588"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF24",
+            "aflow": "A2B_cF24_227_c_a",
+            "strukturbericht": "C9",
+            "mineral": "high (beta) Cristobalite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.9645,
+                        0.0,
+                        2.427556117609841e-16
+                    ],
+                    [
+                        -2.427556117609841e-16,
+                        3.9645,
+                        2.427556117609841e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.9956
+                    ]
+                ],
+                "a": 3.9645,
+                "b": 3.9645,
+                "c": 4.9956,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 78.5171453049
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.2368
+                    ],
+                    "xyz": [
+                        0.9911249999999999,
+                        0.991125,
+                        1.1829580800000001
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.7632
+                    ],
+                    "xyz": [
+                        2.973375,
+                        2.973375,
+                        3.81264192
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.973375,
+                        0.991125,
+                        2.427556117609841e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.9911249999999998,
+                        2.973375,
+                        2.427556117609841e-16
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Boher and P. Garnier and J. R. Gavarri and A. W. Hewat\",\n    title = \"  Monoxyde quadratique PbO$\\alpha$(I): Description de la transition structurale ferroe'lastique\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"57\",\n    year = \"1985\",\n    page_first = \"343\",\n    page_last = \"350\",\n    pages = \"343--350\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.198740"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "AB_tP4_129_a_c",
+            "strukturbericht": "B10",
+            "mineral": "lead oxide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.9153475938664604e-16,
+                        -3.128,
+                        -1.9153475938664604e-16
+                    ],
+                    [
+                        -3.144,
+                        0.0,
+                        0.0
+                    ],
+                    [
+                        1.5719999999999998,
+                        1.564,
+                        -3.8385
+                    ]
+                ],
+                "a": 3.128,
+                "b": 3.144,
+                "c": 4.432985703789265,
+                "alpha": 110.76980588605683,
+                "beta": 110.65926060963453,
+                "gamma": 90.0,
+                "volume": 37.749467232
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Re",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Re"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.661,
+                        0.661,
+                        0.32200000000000006
+                    ],
+                    "xyz": [
+                        -1.5720000000000003,
+                        -1.5640000000000003,
+                        -1.2359970000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33899999999999997,
+                        0.33899999999999997,
+                        0.6779999999999999
+                    ],
+                    "xyz": [
+                        -8.23199286514864e-17,
+                        -6.271250185818645e-17,
+                        -2.6025029999999996
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Siegrist and F. Hulliger and G. Travaglini\",\n    title = \"  The crystal structure and some properties of ReSi$_2$\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"92\",\n    year = \"1983\",\n    page_first = \"119\",\n    page_last = \"129\",\n    pages = \"119--129\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.209365"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oI6",
+            "aflow": "AB2_oI6_71_a_i",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.8366
+                    ],
+                    [
+                        -1.4532500000000006,
+                        -2.5171028360994714,
+                        -3.559435921721782e-16
+                    ],
+                    [
+                        -1.4532499999999993,
+                        2.5171028360994714,
+                        1.779717960860891e-16
+                    ]
+                ],
+                "a": 2.8366,
+                "b": 2.9065000000000007,
+                "c": 2.9065000000000003,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 20.752450414533023
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6666699999999999,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -1.4532645325,
+                        -0.8390258883570364,
+                        -1.4183000000000001
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. Leciejewicz\",\n    title = \"  A note on the structure of tungsten carbide\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"200\",\n    page_last = \"200\",\n    pages = \"200--200\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.216273"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP2",
+            "aflow": "AB_hP2_187_d_a",
+            "strukturbericht": "B_h",
+            "mineral": "Tungsten Carbide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.4331999999999985,
+                        -4.4332,
+                        4.433199999999999
+                    ],
+                    [
+                        -4.4332,
+                        4.4332,
+                        -4.4332
+                    ],
+                    [
+                        4.4332,
+                        -4.4332,
+                        -4.4332
+                    ]
+                ],
+                "a": 7.678527640114345,
+                "b": 7.678527640114347,
+                "c": 7.678527640114347,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.4712206344907,
+                "volume": 348.507368649472
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34451999999999994,
+                        0.34452000000000016,
+                        0.34452000000000016
+                    ],
+                    "xyz": [
+                        -1.527326063999999,
+                        -1.5273260639999997,
+                        -1.5273260640000021
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.9999999999999999,
+                        0.65548
+                    ],
+                    "xyz": [
+                        -5.960526063999997,
+                        -2.9058739359999994,
+                        -2.905873936000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.6554799999999998,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.905873935999998,
+                        -5.9605260640000015,
+                        -2.9058739360000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6554799999999998,
+                        2.761275441258091e-17,
+                        5.536833002820982e-17
+                    ],
+                    "xyz": [
+                        -2.9058739359999977,
+                        -2.905873936,
+                        2.9058739359999985
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35578999999999994,
+                        0.35578999999999994,
+                        1.0
+                    ],
+                    "xyz": [
+                        1.278623544000001,
+                        -4.4332,
+                        -4.4332
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6442099999999998,
+                        0.64421,
+                        5.186118610257943e-17
+                    ],
+                    "xyz": [
+                        -5.711823543999999,
+                        3.5854296154269596e-16,
+                        -1.2624541918526689e-15
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.35579000000000005,
+                        0.35579
+                    ],
+                    "xyz": [
+                        -4.4331999999999985,
+                        -4.4332,
+                        1.278623543999999
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.2541039828129138e-34,
+                        0.64421,
+                        0.6442099999999998
+                    ],
+                    "xyz": [
+                        -3.478193093542359e-16,
+                        3.478193093542359e-16,
+                        -5.711823544
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35578999999999983,
+                        1.0,
+                        0.35579000000000016
+                    ],
+                    "xyz": [
+                        -4.4331999999999985,
+                        1.2786235439999998,
+                        -4.433200000000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6442099999999998,
+                        1.0,
+                        0.64421
+                    ],
+                    "xyz": [
+                        -4.4331999999999985,
+                        -1.2786235439999991,
+                        -4.433200000000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.78438,
+                        0.78438,
+                        0.7843800000000001
+                    ],
+                    "xyz": [
+                        -3.4773134159999985,
+                        -3.4773134160000003,
+                        -3.477313416000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        4.080316069632293e-18,
+                        0.21562000000000014
+                    ],
+                    "xyz": [
+                        -3.4773134159999968,
+                        -5.389086584,
+                        3.4773134159999977
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.21562000000000003,
+                        2.609469732463419e-17
+                    ],
+                    "xyz": [
+                        -0.955886584,
+                        0.955886584,
+                        -0.9558865840000003
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2156199999999998,
+                        2.432499746132613e-17,
+                        1.0
+                    ],
+                    "xyz": [
+                        3.477313416000001,
+                        -5.389086583999999,
+                        -3.477313416000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6231199999999999,
+                        0.27482,
+                        0.2748200000000001
+                    ],
+                    "xyz": [
+                        -2.762415583999998,
+                        -2.762415584,
+                        0.3257515359999985
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.34830000000000017,
+                        0.7251800000000003
+                    ],
+                    "xyz": [
+                        1.670784416,
+                        -1.6707844160000012,
+                        -4.758951536000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.7251800000000002,
+                        0.34830000000000017
+                    ],
+                    "xyz": [
+                        -1.6707844160000003,
+                        1.6707844159999994,
+                        -4.758951536000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3768799999999999,
+                        0.6517,
+                        0.6517
+                    ],
+                    "xyz": [
+                        -1.6707844159999987,
+                        -1.6707844159999996,
+                        -4.107448464000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27481999999999984,
+                        0.6231199999999999,
+                        0.27482000000000006
+                    ],
+                    "xyz": [
+                        -2.762415583999998,
+                        0.3257515360000001,
+                        -2.762415584000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34829999999999994,
+                        1.0,
+                        0.7251800000000002
+                    ],
+                    "xyz": [
+                        -2.7624155839999984,
+                        -0.32575153600000045,
+                        -6.103984416000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6517,
+                        0.3768800000000001,
+                        0.6517000000000002
+                    ],
+                    "xyz": [
+                        -1.6707844159999987,
+                        -4.107448464000001,
+                        -1.6707844160000018
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7251799999999999,
+                        4.7226622164808327e-17,
+                        0.3482999999999999
+                    ],
+                    "xyz": [
+                        -1.670784415999999,
+                        -4.758951536,
+                        1.6707844159999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27481999999999984,
+                        0.27482000000000006,
+                        0.6231200000000002
+                    ],
+                    "xyz": [
+                        0.3257515360000022,
+                        -2.762415584,
+                        -2.7624155840000024
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6517,
+                        0.6517,
+                        0.37688
+                    ],
+                    "xyz": [
+                        -4.107448463999998,
+                        -1.670784416,
+                        -1.6707844160000005
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34829999999999994,
+                        0.7251799999999999,
+                        1.0910777818137808e-16
+                    ],
+                    "xyz": [
+                        -4.758951535999998,
+                        1.6707844159999996,
+                        -1.6707844160000007
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7251799999999998,
+                        0.3483000000000001,
+                        1.0
+                    ],
+                    "xyz": [
+                        -0.3257515359999985,
+                        -6.103984415999999,
+                        -2.762415584000002
+                    ],
+                    "label": "Zn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Olivier Gourdon and Delphine Gout and Darrick J. Williams and Thomas Proffen and Sara Hobbs and Gordon J. Miller\",\n    title = \"  Atomic Distributions in the $\\gamma$-Brass Structure of the Cu-Zn System: A Structural and Theoretical Study\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"46\",\n    year = \"2007\",\n    page_first = \"251\",\n    page_last = \"260\",\n    pages = \"251--260\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.246183"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI52",
+            "aflow": "A5B8_cI52_217_ce_cg",
+            "strukturbericht": "None",
+            "mineral": "gamma-brass"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.333
+                    ],
+                    [
+                        4.3242278477893043e-16,
+                        -7.062,
+                        -4.3242278477893043e-16
+                    ],
+                    [
+                        -7.764,
+                        0.0,
+                        -4.754078874290026e-16
+                    ]
+                ],
+                "a": 4.333,
+                "b": 7.062,
+                "c": 7.764,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 237.57565154400004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.535,
+                        0.93,
+                        0.8150000000000001
+                    ],
+                    "xyz": [
+                        -6.32766,
+                        -6.567660000000001,
+                        -2.3181550000000013
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4650000000000001,
+                        0.5700000000000001,
+                        0.31499999999999995
+                    ],
+                    "xyz": [
+                        -2.4456599999999993,
+                        -4.025340000000001,
+                        -2.0148450000000007
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9650000000000001,
+                        0.42999999999999994,
+                        0.18500000000000005
+                    ],
+                    "xyz": [
+                        -1.4363400000000002,
+                        -3.0366599999999995,
+                        -4.181345
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03499999999999992,
+                        0.07000000000000006,
+                        0.685
+                    ],
+                    "xyz": [
+                        -5.318340000000001,
+                        -0.49434000000000045,
+                        -0.151655
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.008000000000000007,
+                        0.235,
+                        0.9450000000000001
+                    ],
+                    "xyz": [
+                        -7.3369800000000005,
+                        -1.65957,
+                        -0.03466400000000059
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.992,
+                        0.2650000000000001,
+                        0.44500000000000006
+                    ],
+                    "xyz": [
+                        -3.4549800000000004,
+                        -1.871430000000001,
+                        -4.298336
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.492,
+                        0.7349999999999999,
+                        0.05500000000000016
+                    ],
+                    "xyz": [
+                        -0.42702000000000095,
+                        -5.190569999999999,
+                        -2.1318360000000003
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.508,
+                        0.765,
+                        0.555
+                    ],
+                    "xyz": [
+                        -4.30902,
+                        -5.402430000000001,
+                        -2.2011640000000012
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.609,
+                        0.01100000000000012,
+                        0.11599999999999999
+                    ],
+                    "xyz": [
+                        -0.900624,
+                        -0.07768200000000086,
+                        -2.638797
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3910000000000001,
+                        0.489,
+                        0.6160000000000001
+                    ],
+                    "xyz": [
+                        -4.782624000000001,
+                        -3.453318,
+                        -1.694203000000001
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.891,
+                        0.5110000000000001,
+                        0.884
+                    ],
+                    "xyz": [
+                        -6.863376,
+                        -3.608682000000001,
+                        -3.860703000000001
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1090000000000001,
+                        0.989,
+                        0.384
+                    ],
+                    "xyz": [
+                        -2.9813759999999996,
+                        -6.984318,
+                        -0.4722970000000011
+                    ],
+                    "label": "Se"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. A. Wiegers\",\n    title = \"  The Crystal Structure of the Low-Temperature Form of Silver Selenide\",\n    journal = \" American Mineralogist\",\n    volume = \"56\",\n    year = \"1971\",\n    page_first = \"1882\",\n    page_last = \"1888\",\n    pages = \"1882--1888\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.258709"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP12",
+            "aflow": "A2B_oP12_19_2a_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.344943598057701,
+                        0.0,
+                        1.5994890214369715
+                    ],
+                    [
+                        3.409416688826231e-16,
+                        -5.568,
+                        -3.409416688826231e-16
+                    ],
+                    [
+                        4.344943598057701,
+                        0.0,
+                        5.447510978563028
+                    ]
+                ],
+                "a": 4.63,
+                "b": 5.568,
+                "c": 6.968063628574822,
+                "alpha": 90.0,
+                "beta": 108.3659193902487,
+                "gamma": 90.0,
+                "volume": 170.48557603773423
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3555,
+                        0.75,
+                        0.7086
+                    ],
+                    "xyz": [
+                        1.5341995844741745,
+                        -4.176,
+                        4.428724626530605
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6445000000000001,
+                        0.2499999999999999,
+                        0.29139999999999994
+                    ],
+                    "xyz": [
+                        -1.5341995844741747,
+                        -1.3919999999999992,
+                        2.618275373469394
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05350000000000001,
+                        0.75,
+                        0.1745
+                    ],
+                    "xyz": [
+                        0.5257381753649819,
+                        -4.176,
+                        1.036163328406126
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9465,
+                        0.2499999999999999,
+                        0.8254999999999999
+                    ],
+                    "xyz": [
+                        -0.525738175364982,
+                        -1.3919999999999992,
+                        6.010836671593872
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7156,
+                        0.75,
+                        0.1165
+                    ],
+                    "xyz": [
+                        -2.6030557095963682,
+                        -4.176,
+                        1.7792293727428894
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2844,
+                        0.2499999999999999,
+                        0.8834999999999998
+                    ],
+                    "xyz": [
+                        2.603055709596368,
+                        -1.3919999999999992,
+                        5.267770627257109
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8399,
+                        0.4639,
+                        0.6943
+                    ],
+                    "xyz": [
+                        -0.632623787877201,
+                        -2.5829951999999996,
+                        5.1256177015212225
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16010000000000002,
+                        0.9639,
+                        0.30569999999999997
+                    ],
+                    "xyz": [
+                        0.6326237878772014,
+                        -5.3669952,
+                        1.9213822984787763
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16010000000000002,
+                        0.5361,
+                        0.30569999999999997
+                    ],
+                    "xyz": [
+                        0.6326237878772013,
+                        -2.9850048,
+                        1.9213822984787765
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8399,
+                        0.03609999999999991,
+                        0.6943
+                    ],
+                    "xyz": [
+                        -0.632623787877201,
+                        -0.20100479999999948,
+                        5.1256177015212225
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Jacob Danielsen and Alan Hazell and Finn Krebs Larsen\",\n    title = \"  The Structure of Potassium Chlorate at 77 and 298 K\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"37\",\n    year = \"1981\",\n    page_first = \"913\",\n    page_last = \"915\",\n    pages = \"913--915\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.269119"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP10",
+            "aflow": "ABC3_mP10_11_e_e_ef",
+            "strukturbericht": "G0_6",
+            "mineral": "Potassium chlorate"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.107,
+                        0.0,
+                        1.9024888024754134e-16
+                    ],
+                    [
+                        -1.9024888024754134e-16,
+                        3.107,
+                        1.9024888024754134e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.919
+                    ]
+                ],
+                "a": 3.107,
+                "b": 3.107,
+                "c": 5.919,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 57.13876463100001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.65
+                    ],
+                    "xyz": [
+                        0.77675,
+                        0.77675,
+                        3.84735
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.35
+                    ],
+                    "xyz": [
+                        2.3302500000000004,
+                        2.3302500000000004,
+                        2.07165
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.1
+                    ],
+                    "xyz": [
+                        0.77675,
+                        0.77675,
+                        0.5919000000000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.9
+                    ],
+                    "xyz": [
+                        2.3302500000000004,
+                        2.3302500000000004,
+                        5.3271
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. N. Eremenko and Yu. I. Buyanov and S. B. Prima\",\n    title = \"  Phase diagram of the system titanium-copper\",\n    journal = \" Soviet Powder Metallurgy and Metal Ceramics\",\n    volume = \"5\",\n    year = \"1966\",\n    page_first = \"494\",\n    page_last = \"502\",\n    pages = \"494--502\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.278296"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "AB_tP4_129_c_c",
+            "strukturbericht": "B11",
+            "mineral": "gamma CuTi"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.63,
+                        0.0,
+                        3.4473807395997994e-16
+                    ],
+                    [
+                        -3.4473807395997994e-16,
+                        5.63,
+                        3.4473807395997994e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.63
+                    ]
+                ],
+                "a": 5.63,
+                "b": 5.63,
+                "c": 5.63,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 178.453547
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.958,
+                        0.958,
+                        0.958
+                    ],
+                    "xyz": [
+                        5.39354,
+                        5.39354,
+                        5.393540000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.458,
+                        0.542,
+                        0.042
+                    ],
+                    "xyz": [
+                        2.57854,
+                        3.05146,
+                        0.23646000000000036
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.042,
+                        0.458,
+                        0.542
+                    ],
+                    "xyz": [
+                        0.23645999999999984,
+                        2.57854,
+                        3.0514600000000005
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.542,
+                        0.042,
+                        0.458
+                    ],
+                    "xyz": [
+                        3.05146,
+                        0.23646,
+                        2.5785400000000003
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.067,
+                        0.067,
+                        0.067
+                    ],
+                    "xyz": [
+                        0.37721,
+                        0.37721,
+                        0.37721000000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.567,
+                        0.433,
+                        0.933
+                    ],
+                    "xyz": [
+                        3.1922099999999998,
+                        2.43779,
+                        5.252790000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.933,
+                        0.567,
+                        0.433
+                    ],
+                    "xyz": [
+                        5.25279,
+                        3.1922099999999998,
+                        2.4377900000000006
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.433,
+                        0.933,
+                        0.567
+                    ],
+                    "xyz": [
+                        2.4377899999999997,
+                        5.25279,
+                        3.19221
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Lars Vegard\",\n    title = {  Struktur und Leuchtf\\\"{a}higkeit von festem Kohlenoxyd},\n    journal = { Zeitschrift f\\\"{u}r Physik},\n    volume = \"61\",\n    year = \"1930\",\n    page_first = \"185\",\n    page_last = \"190\",\n    pages = \"185--190\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.288656"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "AB_cP8_198_a_a",
+            "strukturbericht": "B21",
+            "mineral": "alpha carbon monoxide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -7.08,
+                        -7.08,
+                        7.079999999999999
+                    ],
+                    [
+                        -7.08,
+                        7.08,
+                        -7.08
+                    ],
+                    [
+                        7.08,
+                        -7.08,
+                        -7.08
+                    ]
+                ],
+                "a": 12.262919717587652,
+                "b": 12.262919717587652,
+                "c": 12.262919717587652,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 1419.5796480000001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17969999999999997,
+                        0.6797,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -2.5445520000000004,
+                        7.860379014346108e-16,
+                        -7.079999999999999
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8203,
+                        0.3203000000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.5354480000000015,
+                        -7.08,
+                        -1.3322676295501878e-15
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.17969999999999994,
+                        0.6797
+                    ],
+                    "xyz": [
+                        6.605915814361651e-17,
+                        -7.08,
+                        -2.544552
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8203000000000001,
+                        0.32030000000000003
+                    ],
+                    "xyz": [
+                        -7.080000000000001,
+                        9.542375778437417e-16,
+                        -4.5354480000000015
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6797,
+                        0.5,
+                        0.1797
+                    ],
+                    "xyz": [
+                        -7.08,
+                        -2.544552,
+                        -1.1507470532023944e-15
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3202999999999999,
+                        0.4999999999999999,
+                        0.8203
+                    ],
+                    "xyz": [
+                        1.710297681256634e-15,
+                        -4.535448000000001,
+                        -7.08
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4001999999999998,
+                        0.9001999999999999,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -5.6668319999999985,
+                        2.460254222569347e-15,
+                        -7.08
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5997999999999999,
+                        0.09979999999999996,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.4131679999999989,
+                        -7.08,
+                        -1.3322676295501878e-15
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.40019999999999983,
+                        0.9001999999999999
+                    ],
+                    "xyz": [
+                        4.192344249531743e-16,
+                        -7.08,
+                        -5.6668319999999985
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5998000000000001,
+                        0.09980000000000012
+                    ],
+                    "xyz": [
+                        -7.08,
+                        -1.2310952257621467e-16,
+                        -1.4131680000000022
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9001999999999999,
+                        0.5,
+                        0.4001999999999999
+                    ],
+                    "xyz": [
+                        -7.079999999999999,
+                        -5.666831999999998,
+                        -4.192344249531743e-16
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09980000000000022,
+                        0.5000000000000002,
+                        0.5998000000000001
+                    ],
+                    "xyz": [
+                        -2.1955912643534248e-15,
+                        -1.4131680000000006,
+                        -7.080000000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6328,
+                        0.6328,
+                        0.6328
+                    ],
+                    "xyz": [
+                        -4.480224000000001,
+                        -4.480224000000001,
+                        -4.480224000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        1.1102230246251565e-16,
+                        0.36719999999999997
+                    ],
+                    "xyz": [
+                        2.599775999999998,
+                        -2.599776,
+                        -2.599776
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.3671999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.5997760000000003,
+                        -11.560224000000002,
+                        -2.5997760000000003
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3672000000000001,
+                        1.418454380945661e-16,
+                        1.0
+                    ],
+                    "xyz": [
+                        4.480223999999998,
+                        -9.679776,
+                        -4.480224000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36719999999999986,
+                        0.36719999999999997,
+                        0.36719999999999986
+                    ],
+                    "xyz": [
+                        -2.599776,
+                        -2.599775999999998,
+                        -2.5997760000000003
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999999,
+                        0.9999999999999999,
+                        0.6327999999999999
+                    ],
+                    "xyz": [
+                        -9.679775999999999,
+                        -4.480224,
+                        -4.480224000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.6328000000000001,
+                        3.082313563205045e-17
+                    ],
+                    "xyz": [
+                        -11.560224,
+                        -2.599775999999997,
+                        2.5997759999999963
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6328,
+                        6.07953536853922e-17,
+                        1.0
+                    ],
+                    "xyz": [
+                        2.5997759999999994,
+                        -11.560224000000002,
+                        -2.5997760000000003
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7058,
+                        0.11939999999999985,
+                        0.8251999999999998
+                    ],
+                    "xyz": [
+                        -3.6325076280263603e-16,
+                        -9.994128,
+                        -1.6907039999999989
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2942,
+                        0.8806,
+                        0.17480000000000007
+                    ],
+                    "xyz": [
+                        -7.079999999999999,
+                        2.9141280000000003,
+                        -5.389296000000002
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7058,
+                        0.8806,
+                        0.5864
+                    ],
+                    "xyz": [
+                        -7.08,
+                        -2.914128,
+                        -5.389296000000002
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2942,
+                        0.11939999999999984,
+                        0.41359999999999986
+                    ],
+                    "xyz": [
+                        1.2264678161955088e-16,
+                        -4.165872,
+                        -1.6907039999999982
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8251999999999999,
+                        0.7058,
+                        0.11939999999999991
+                    ],
+                    "xyz": [
+                        -9.994127999999998,
+                        -1.6907039999999987,
+                        -1.489270928800579e-16
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5864,
+                        0.7058,
+                        0.8806
+                    ],
+                    "xyz": [
+                        -2.9141279999999994,
+                        -5.389296000000001,
+                        -7.080000000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41359999999999997,
+                        0.2942000000000001,
+                        0.11939999999999996
+                    ],
+                    "xyz": [
+                        -4.165872,
+                        -1.6907039999999989,
+                        -9.86035253447426e-16
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17480000000000018,
+                        0.29420000000000013,
+                        0.8806000000000002
+                    ],
+                    "xyz": [
+                        2.914127999999999,
+                        -5.389296000000002,
+                        -7.080000000000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11939999999999995,
+                        0.8252,
+                        0.7058
+                    ],
+                    "xyz": [
+                        -1.6907040000000002,
+                        9.090825869861874e-16,
+                        -9.994128
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11939999999999995,
+                        0.41359999999999997,
+                        0.2941999999999999
+                    ],
+                    "xyz": [
+                        -1.690704,
+                        7.651337341485487e-16,
+                        -4.165871999999999
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8806,
+                        0.1748000000000001,
+                        0.2942
+                    ],
+                    "xyz": [
+                        -5.389296000000002,
+                        -7.08,
+                        2.914127999999999
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8806,
+                        0.5864,
+                        0.7058
+                    ],
+                    "xyz": [
+                        -5.389296000000002,
+                        -7.08,
+                        -2.9141280000000003
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9092,
+                        0.15010000000000012,
+                        0.05930000000000012
+                    ],
+                    "xyz": [
+                        -7.079999999999999,
+                        -5.794272,
+                        4.954583999999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0908000000000001,
+                        0.8499000000000001,
+                        0.9407
+                    ],
+                    "xyz": [
+                        -1.589611997587781e-15,
+                        -1.285728,
+                        -12.034584
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9092,
+                        0.8499,
+                        0.7590999999999999
+                    ],
+                    "xyz": [
+                        -7.080000000000001,
+                        -5.794271999999999,
+                        -4.954584
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0908000000000001,
+                        0.15010000000000023,
+                        0.24090000000000023
+                    ],
+                    "xyz": [
+                        -9.199112582791713e-16,
+                        -1.2857280000000006,
+                        -2.1254160000000026
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05930000000000013,
+                        0.9092,
+                        0.1501
+                    ],
+                    "xyz": [
+                        -5.794272000000001,
+                        4.954584,
+                        -7.079999999999999
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7591,
+                        0.9092,
+                        0.8499
+                    ],
+                    "xyz": [
+                        -5.794272,
+                        -4.954584,
+                        -7.080000000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24090000000000023,
+                        0.0908000000000001,
+                        0.1501
+                    ],
+                    "xyz": [
+                        -1.2857280000000022,
+                        -2.125416000000001,
+                        5.622098342428217e-16
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9407000000000002,
+                        0.09080000000000006,
+                        0.8499000000000001
+                    ],
+                    "xyz": [
+                        -1.285728000000001,
+                        -12.034584000000002,
+                        -4.600693159773073e-16
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15010000000000012,
+                        0.05930000000000014,
+                        0.9092
+                    ],
+                    "xyz": [
+                        4.954583999999998,
+                        -7.08,
+                        -5.794272
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1501,
+                        0.2409,
+                        0.0907999999999999
+                    ],
+                    "xyz": [
+                        -2.1254160000000004,
+                        8.412035512606053e-16,
+                        -1.2857279999999993
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8498999999999999,
+                        0.9407000000000001,
+                        0.09080000000000003
+                    ],
+                    "xyz": [
+                        -12.034584,
+                        1.079901501555014e-15,
+                        -1.2857280000000024
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8498999999999999,
+                        0.7591,
+                        0.9091999999999999
+                    ],
+                    "xyz": [
+                        -4.954584,
+                        -7.079999999999999,
+                        -5.794272000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8251999999999999,
+                        0.30069999999999986,
+                        0.12589999999999987
+                    ],
+                    "xyz": [
+                        -7.079999999999999,
+                        -4.604831999999999,
+                        2.822088000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17480000000000018,
+                        0.6993000000000003,
+                        0.8741000000000002
+                    ],
+                    "xyz": [
+                        -1.5765806438139407e-15,
+                        -2.475168000000001,
+                        -9.902088000000003
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8251999999999999,
+                        0.6992999999999999,
+                        0.5245
+                    ],
+                    "xyz": [
+                        -7.079999999999998,
+                        -4.604831999999999,
+                        -2.822088
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17480000000000018,
+                        0.3007000000000001,
+                        0.47550000000000014
+                    ],
+                    "xyz": [
+                        -8.055422995312256e-16,
+                        -2.475168000000002,
+                        -4.257912
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1259,
+                        0.8251999999999999,
+                        0.30069999999999997
+                    ],
+                    "xyz": [
+                        -4.604832,
+                        2.822088,
+                        -7.079999999999999
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5245,
+                        0.8251999999999999,
+                        0.6992999999999999
+                    ],
+                    "xyz": [
+                        -4.604832,
+                        -2.822088,
+                        -7.079999999999999
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.47550000000000014,
+                        0.17480000000000018,
+                        0.3006999999999999
+                    ],
+                    "xyz": [
+                        -2.475168000000003,
+                        -4.257911999999999,
+                        -2.1454482634908344e-16
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8741000000000001,
+                        0.17480000000000015,
+                        0.6993000000000001
+                    ],
+                    "xyz": [
+                        -2.4751680000000005,
+                        -9.902088000000001,
+                        -2.398920173618535e-15
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.30069999999999997,
+                        0.12589999999999982,
+                        0.8251999999999999
+                    ],
+                    "xyz": [
+                        2.8220880000000013,
+                        -7.08,
+                        -4.604831999999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.30069999999999997,
+                        0.47550000000000003,
+                        0.17480000000000004
+                    ],
+                    "xyz": [
+                        -4.257912,
+                        3.972520090655962e-16,
+                        -2.475168000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6993,
+                        0.8741000000000002,
+                        0.17480000000000007
+                    ],
+                    "xyz": [
+                        -9.902088000000003,
+                        6.448317435570061e-16,
+                        -2.4751680000000027
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6993,
+                        0.5245,
+                        0.8251999999999999
+                    ],
+                    "xyz": [
+                        -2.8220880000000013,
+                        -7.08,
+                        -4.604832
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21710000000000018,
+                        0.982,
+                        0.5711
+                    ],
+                    "xyz": [
+                        -4.446240000000001,
+                        1.3721039999999982,
+                        -9.458879999999999
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41089999999999993,
+                        0.646,
+                        0.42889999999999995
+                    ],
+                    "xyz": [
+                        -4.4462399999999995,
+                        -1.3721039999999989,
+                        -4.701120000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5891000000000002,
+                        0.01800000000000002,
+                        0.23510000000000003
+                    ],
+                    "xyz": [
+                        -2.633760000000001,
+                        -5.707896000000002,
+                        2.378880000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7829000000000003,
+                        0.3540000000000002,
+                        0.7649000000000002
+                    ],
+                    "xyz": [
+                        -2.6337600000000028,
+                        -8.452104000000002,
+                        -2.378880000000002
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5710999999999999,
+                        0.21709999999999996,
+                        0.9819999999999999
+                    ],
+                    "xyz": [
+                        1.3721040000000002,
+                        -9.458879999999999,
+                        -4.4462399999999995
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2351000000000002,
+                        0.5891000000000002,
+                        0.01800000000000011
+                    ],
+                    "xyz": [
+                        -5.707896000000002,
+                        2.3788799999999988,
+                        -2.633760000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7648999999999999,
+                        0.7829000000000003,
+                        0.3540000000000001
+                    ],
+                    "xyz": [
+                        -8.452104,
+                        -2.3788799999999983,
+                        -2.633760000000004
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42890000000000006,
+                        0.41089999999999977,
+                        0.6459999999999999
+                    ],
+                    "xyz": [
+                        -1.3721039999999995,
+                        -4.701120000000001,
+                        -4.446239999999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.982,
+                        0.5710999999999999,
+                        0.21710000000000002
+                    ],
+                    "xyz": [
+                        -9.45888,
+                        -4.44624,
+                        1.3721039999999993
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3540000000000001,
+                        0.7648999999999999,
+                        0.7829000000000002
+                    ],
+                    "xyz": [
+                        -2.3788799999999988,
+                        -2.6337600000000023,
+                        -8.452104
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.646,
+                        0.42889999999999995,
+                        0.41089999999999993
+                    ],
+                    "xyz": [
+                        -4.70112,
+                        -4.44624,
+                        -1.3721039999999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.018000000000000127,
+                        0.2351000000000003,
+                        0.5891
+                    ],
+                    "xyz": [
+                        2.3788799999999966,
+                        -2.6337599999999983,
+                        -5.707896000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7829000000000002,
+                        0.018000000000000082,
+                        0.4289000000000001
+                    ],
+                    "xyz": [
+                        -2.6337600000000014,
+                        -8.452104000000002,
+                        2.3788799999999988
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5891000000000002,
+                        0.3540000000000001,
+                        0.5711
+                    ],
+                    "xyz": [
+                        -2.6337600000000014,
+                        -5.707896000000001,
+                        -2.37888
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41089999999999993,
+                        0.982,
+                        0.7648999999999999
+                    ],
+                    "xyz": [
+                        -4.44624,
+                        -1.3721039999999993,
+                        -9.45888
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2171000000000003,
+                        0.6460000000000001,
+                        0.2351000000000002
+                    ],
+                    "xyz": [
+                        -4.446240000000001,
+                        1.3721039999999975,
+                        -4.70112
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42890000000000006,
+                        0.7829000000000002,
+                        0.018000000000000144
+                    ],
+                    "xyz": [
+                        -8.452104,
+                        2.37888,
+                        -2.6337600000000023
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7648999999999999,
+                        0.41089999999999993,
+                        0.9819999999999998
+                    ],
+                    "xyz": [
+                        -1.3721040000000002,
+                        -9.458879999999999,
+                        -4.4462399999999995
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2351000000000001,
+                        0.2170999999999999,
+                        0.6459999999999999
+                    ],
+                    "xyz": [
+                        1.3721039999999995,
+                        -4.70112,
+                        -4.446239999999999
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5711000000000002,
+                        0.5891000000000004,
+                        0.35400000000000015
+                    ],
+                    "xyz": [
+                        -5.7078960000000025,
+                        -2.378879999999999,
+                        -2.6337600000000028
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.018000000000000016,
+                        0.42890000000000017,
+                        0.7828999999999999
+                    ],
+                    "xyz": [
+                        2.3788799999999983,
+                        -2.6337599999999983,
+                        -8.452104
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.646,
+                        0.2351,
+                        0.21709999999999993
+                    ],
+                    "xyz": [
+                        -4.70112,
+                        -4.4462399999999995,
+                        1.372104
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3540000000000001,
+                        0.5710999999999999,
+                        0.5891000000000002
+                    ],
+                    "xyz": [
+                        -2.3788799999999988,
+                        -2.6337600000000023,
+                        -5.707896
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.982,
+                        0.7649,
+                        0.41090000000000004
+                    ],
+                    "xyz": [
+                        -9.45888,
+                        -4.44624,
+                        -1.3721040000000013
+                    ],
+                    "label": "Zn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Gunnar Bergman and John L. T. Waugh and Linus Pauling\",\n    title = \"  The crystal structure of the metallic phase Mg$_{32}$(Al, Zn)$_{49}$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"10\",\n    year = \"1957\",\n    page_first = \"254\",\n    page_last = \"259\",\n    pages = \"254--259\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.361655"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI162",
+            "aflow": "AB32C48_cI162_204_a_2efg_2gh",
+            "strukturbericht": "None",
+            "mineral": "Bergman Structure: Mg32(Al,Zn)49 Bergman"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.05,
+                        -2.05,
+                        2.5149999999999997
+                    ],
+                    [
+                        -2.05,
+                        2.05,
+                        -2.515
+                    ],
+                    [
+                        2.05,
+                        -2.05,
+                        -2.515
+                    ]
+                ],
+                "a": 3.837997524751677,
+                "b": 3.8379975247516773,
+                "c": 3.8379975247516773,
+                "alpha": 98.1167693598428,
+                "beta": 115.42977458083205,
+                "gamma": 115.42977458083205,
+                "volume": 42.27715
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.75,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -2.05,
+                        4.496403249731884e-16,
+                        -1.2575000000000003
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.2500000000000001,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        2.2759572004815707e-16,
+                        -2.05,
+                        -1.2575000000000012
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Th",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Th"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. E. Rundle and C. G. Shull and E. O. Wollan\",\n    title = \"  The crystal structure of thorium and zirconium dihydrides by X-ray and neutron diffraction\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"22\",\n    page_last = \"26\",\n    pages = \"22--26\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.379224"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI6",
+            "aflow": "A2B_tI6_139_d_a",
+            "strukturbericht": "L\\'2",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.878,
+                        0.0,
+                        2.374590143546718e-16
+                    ],
+                    [
+                        -2.374590143546718e-16,
+                        3.878,
+                        2.374590143546718e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.878
+                    ]
+                ],
+                "a": 3.878,
+                "b": 3.878,
+                "c": 3.878,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 58.32079215200001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.265,
+                        0.265,
+                        0.265
+                    ],
+                    "xyz": [
+                        1.02767,
+                        1.02767,
+                        1.0276700000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.265,
+                        0.735,
+                        0.735
+                    ],
+                    "xyz": [
+                        1.0276699999999999,
+                        2.85033,
+                        2.8503300000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.735,
+                        0.265,
+                        0.735
+                    ],
+                    "xyz": [
+                        2.85033,
+                        1.02767,
+                        2.8503300000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.735,
+                        0.735,
+                        0.265
+                    ],
+                    "xyz": [
+                        2.85033,
+                        2.85033,
+                        1.0276700000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Z. G. Pinsker and S. V. Kaverin\",\n    title = \"  Electron-Diffraction Determination of the Structure of Iron Carbide Fe$_4$C\",\n    journal = \" Soviet Physics-Crystallography, translated from Kristallografiya\",\n    volume = \"1\",\n    year = \"1956\",\n    page_first = \"48\",\n    page_last = \"53\",\n    pages = \"48--53\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.387978"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP5",
+            "aflow": "AB4_cP5_215_a_e",
+            "strukturbericht": "None",
+            "mineral": "Iron carbide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.556,
+                        0.0,
+                        2.7897454084576706e-16
+                    ],
+                    [
+                        -2.7897454084576706e-16,
+                        4.556,
+                        2.7897454084576706e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.556
+                    ]
+                ],
+                "a": 4.556,
+                "b": 4.556,
+                "c": 4.556,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 94.569511616
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.139,
+                        0.0,
+                        2.278
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.417,
+                        0.0,
+                        2.278
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.3948727042288353e-16,
+                        2.278,
+                        1.1390000000000002
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.3948727042288353e-16,
+                        2.278,
+                        3.4170000000000003
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.278,
+                        1.139,
+                        2.092309056343253e-16
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.278,
+                        3.417,
+                        3.487181760572088e-16
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.278,
+                        2.278,
+                        2.2780000000000005
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. Jauch and A. J. Schultz and G. Heger\",\n    title = \"  Single-crystal time-of-flight neutron diffraction of Cr$_3$Si and MnF$_2$ comparison with monochromatic-beam techniques\",\n    journal = \" Journal of Applied Crystallography\",\n    volume = \"20\",\n    year = \"1987\",\n    page_first = \"117\",\n    page_last = \"119\",\n    pages = \"117--119\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.409380"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "A3B_cP8_223_c_a",
+            "strukturbericht": "A15",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        9.11,
+                        0.0,
+                        5.578266170116193e-16
+                    ],
+                    [
+                        -5.682361148043718e-16,
+                        9.28,
+                        5.682361148043718e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        10.58
+                    ]
+                ],
+                "a": 9.11,
+                "b": 9.28,
+                "c": 10.58,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 894.441664
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4418,
+                        0.2052,
+                        0.0015
+                    ],
+                    "xyz": [
+                        4.024798,
+                        1.9042559999999997,
+                        0.015870000000000363
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5582,
+                        0.7948,
+                        0.5015
+                    ],
+                    "xyz": [
+                        5.085201999999999,
+                        7.375743999999999,
+                        5.3058700000000005
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.058199999999999974,
+                        0.7052,
+                        0.5015
+                    ],
+                    "xyz": [
+                        0.5302019999999993,
+                        6.544256,
+                        5.30587
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9418,
+                        0.2948,
+                        0.0015
+                    ],
+                    "xyz": [
+                        8.579797999999998,
+                        2.735744,
+                        0.015870000000000693
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4488,
+                        0.1967,
+                        0.4146
+                    ],
+                    "xyz": [
+                        4.0885679999999995,
+                        1.825376,
+                        4.386468000000001
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5512,
+                        0.8033,
+                        0.9146000000000001
+                    ],
+                    "xyz": [
+                        5.021431999999999,
+                        7.454624,
+                        9.676468000000002
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05120000000000002,
+                        0.6967,
+                        0.9146000000000001
+                    ],
+                    "xyz": [
+                        0.4664319999999998,
+                        6.465375999999999,
+                        9.676468000000002
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9488,
+                        0.3033,
+                        0.4146
+                    ],
+                    "xyz": [
+                        8.643567999999998,
+                        2.814624,
+                        4.386468000000001
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1422,
+                        0.9176,
+                        0.2246
+                    ],
+                    "xyz": [
+                        1.2954419999999993,
+                        8.515327999999998,
+                        2.3762680000000005
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8578,
+                        0.08240000000000003,
+                        0.7246
+                    ],
+                    "xyz": [
+                        7.814558,
+                        0.7646720000000002,
+                        7.6662680000000005
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3578,
+                        0.41759999999999997,
+                        0.7246
+                    ],
+                    "xyz": [
+                        3.2595579999999993,
+                        3.8753279999999997,
+                        7.6662680000000005
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6422,
+                        0.5824,
+                        0.2246
+                    ],
+                    "xyz": [
+                        5.850441999999999,
+                        5.404672,
+                        2.3762680000000005
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2187,
+                        0.4807,
+                        0.2031
+                    ],
+                    "xyz": [
+                        1.9923569999999997,
+                        4.460896,
+                        2.1487980000000007
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7813,
+                        0.5193,
+                        0.7031000000000001
+                    ],
+                    "xyz": [
+                        7.117642999999999,
+                        4.819103999999999,
+                        7.438798000000001
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2813,
+                        0.9807,
+                        0.7031000000000001
+                    ],
+                    "xyz": [
+                        2.5626429999999996,
+                        9.100895999999999,
+                        7.438798000000001
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7187,
+                        0.019299999999999984,
+                        0.2031
+                    ],
+                    "xyz": [
+                        6.547357,
+                        0.17910399999999985,
+                        2.1487980000000007
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.191,
+                        0.2506,
+                        0.2228
+                    ],
+                    "xyz": [
+                        1.7400099999999996,
+                        2.3255679999999996,
+                        2.3572240000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8089999999999999,
+                        0.7494000000000001,
+                        0.7228
+                    ],
+                    "xyz": [
+                        7.369989999999999,
+                        6.954432,
+                        7.6472240000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.309,
+                        0.7505999999999999,
+                        0.7228
+                    ],
+                    "xyz": [
+                        2.8149899999999994,
+                        6.965567999999999,
+                        7.6472240000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6910000000000001,
+                        0.2494,
+                        0.2228
+                    ],
+                    "xyz": [
+                        6.29501,
+                        2.314432,
+                        2.3572240000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3424,
+                        0.5361,
+                        0.0415
+                    ],
+                    "xyz": [
+                        3.1192639999999994,
+                        4.975008,
+                        0.4390700000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6576,
+                        0.4639,
+                        0.5415
+                    ],
+                    "xyz": [
+                        5.990735999999999,
+                        4.3049919999999995,
+                        5.72907
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15760000000000002,
+                        0.03610000000000002,
+                        0.5415
+                    ],
+                    "xyz": [
+                        1.4357360000000001,
+                        0.3350080000000002,
+                        5.72907
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8424,
+                        0.9639,
+                        0.0415
+                    ],
+                    "xyz": [
+                        7.674263999999999,
+                        8.944992,
+                        0.43907000000000107
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0069,
+                        0.5876,
+                        0.2212
+                    ],
+                    "xyz": [
+                        0.06285899999999967,
+                        5.452928,
+                        2.3402960000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9931,
+                        0.4124,
+                        0.7212000000000001
+                    ],
+                    "xyz": [
+                        9.047141,
+                        3.827072,
+                        7.630296000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4931,
+                        0.08760000000000012,
+                        0.7212000000000001
+                    ],
+                    "xyz": [
+                        4.492140999999999,
+                        0.8129280000000011,
+                        7.630296000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5069,
+                        0.9124,
+                        0.2212
+                    ],
+                    "xyz": [
+                        4.617858999999999,
+                        8.467072,
+                        2.340296000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3355,
+                        0.546,
+                        0.3761
+                    ],
+                    "xyz": [
+                        3.0564049999999994,
+                        5.06688,
+                        3.9791380000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6645,
+                        0.45399999999999996,
+                        0.8761
+                    ],
+                    "xyz": [
+                        6.053595,
+                        4.213119999999999,
+                        9.269138
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16449999999999998,
+                        0.04600000000000004,
+                        0.8761
+                    ],
+                    "xyz": [
+                        1.4985949999999997,
+                        0.42688000000000037,
+                        9.269138
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8355,
+                        0.954,
+                        0.3761
+                    ],
+                    "xyz": [
+                        7.611404999999999,
+                        8.853119999999999,
+                        3.9791380000000007
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Palazzi and S. Jaulmes and P. Laruelle\",\n    title = \"  Structure cristalline de K$_3$AsS$_4$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"30\",\n    year = \"1974\",\n    page_first = \"2378\",\n    page_last = \"2381\",\n    pages = \"2378--2381\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.423072"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP32",
+            "aflow": "AB3C4_oP32_33_a_3a_4a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.445069554122464,
+                        0.0,
+                        -1.1899556472926478
+                    ],
+                    [
+                        -2.2279844332515486,
+                        6.052494033196172,
+                        -1.1877564326550725
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        12.6271
+                    ]
+                ],
+                "a": 6.553999999999999,
+                "b": 6.558,
+                "c": 12.6271,
+                "alpha": 100.43475,
+                "beta": 100.46074,
+                "gamma": 107.53,
+                "volume": 492.56732424028087
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0338,
+                        0.0476,
+                        0.2599
+                    ],
+                    "xyz": [
+                        0.11179129190656552,
+                        0.2880987159801378,
+                        3.1850255829271275
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0831,
+                        0.6072,
+                        0.4974
+                    ],
+                    "xyz": [
+                        -0.8172468679227636,
+                        3.6750743769567156,
+                        5.460628519801821
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9869,
+                        0.0949,
+                        0.7583
+                    ],
+                    "xyz": [
+                        6.149203420247888,
+                        0.5743816837503167,
+                        8.28804461622792
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5449,
+                        0.1443,
+                        0.9978
+                    ],
+                    "xyz": [
+                        3.190420246323132,
+                        0.8733748889902078,
+                        11.77952029455811
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3267,
+                        0.582,
+                        0.177
+                    ],
+                    "xyz": [
+                        0.8089172831794075,
+                        3.522551527320172,
+                        1.1549639462242398
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.565,
+                        0.9868,
+                        0.4424
+                    ],
+                    "xyz": [
+                        1.4428892593465634,
+                        5.9726011119579825,
+                        3.7418260515356287
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5217,
+                        0.3883,
+                        0.6767
+                    ],
+                    "xyz": [
+                        2.4972664309541135,
+                        2.3501834330900735,
+                        7.46275288600746
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9256,
+                        0.6254,
+                        0.9426
+                    ],
+                    "xyz": [
+                        4.572174914740234,
+                        3.7852297683608858,
+                        10.058058639883443
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9789,
+                        0.5213,
+                        0.2073
+                    ],
+                    "xyz": [
+                        5.147630301476448,
+                        3.1551651395051645,
+                        0.833572818522138
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2907,
+                        0.5956,
+                        0.9817
+                    ],
+                    "xyz": [
+                        0.5465941909387779,
+                        3.6048654461716403,
+                        11.342676232042667
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9384,
+                        0.0602,
+                        0.4998
+                    ],
+                    "xyz": [
+                        5.913928606706777,
+                        0.36436014079840956,
+                        5.1228672633347445
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5068,
+                        0.9825,
+                        0.2448
+                    ],
+                    "xyz": [
+                        1.077366544359618,
+                        5.94657538761524,
+                        1.321073862868477
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4596,
+                        0.0397,
+                        0.708
+                    ],
+                    "xyz": [
+                        2.8737029850745976,
+                        0.24028401311788802,
+                        8.345929254127892
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5326,
+                        0.352,
+                        0.4818
+                    ],
+                    "xyz": [
+                        2.648393524021079,
+                        2.1304778996850526,
+                        5.031876137957351
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.922,
+                        0.569,
+                        0.7448
+                    ],
+                    "xyz": [
+                        4.674630986380781,
+                        3.4438691048886216,
+                        7.631691563015443
+                    ],
+                    "label": "Se"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {W. S. Sheldrick and H. J. Ha\\\"usler},\n    title = \"  Zur Kenntnis von Alkalimetaselenoarseniten Darstellung und Kristallstrukturen von MAsSe$_2$, M = K, Rb, Cs\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"561\",\n    year = \"1988\",\n    page_first = \"139\",\n    page_last = \"148\",\n    pages = \"139--148\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.436244"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "aP16",
+            "aflow": "ABC2_aP16_1_4a_4a_8a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        3.22
+                    ],
+                    [
+                        -4.455,
+                        4.455,
+                        1.61
+                    ],
+                    [
+                        -4.454999999999999,
+                        -4.455,
+                        1.6099999999999997
+                    ]
+                ],
+                "a": 3.22,
+                "b": 6.502780174663758,
+                "c": 6.502780174663756,
+                "alpha": 86.48562099291752,
+                "beta": 75.6652657847635,
+                "gamma": 75.6652657847635,
+                "volume": 127.814841
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34799999999999986,
+                        0.6519999999999999,
+                        0.6520000000000001
+                    ],
+                    "xyz": [
+                        -5.80932,
+                        -8.501288562001719e-16,
+                        3.2199999999999998
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6520000000000001,
+                        0.348,
+                        0.348
+                    ],
+                    "xyz": [
+                        -3.1006799999999997,
+                        -8.856471112039799e-17,
+                        3.22
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.652,
+                        0.348
+                    ],
+                    "xyz": [
+                        -4.455,
+                        1.3543200000000004,
+                        1.6100000000000008
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.3479999999999999,
+                        0.6520000000000001
+                    ],
+                    "xyz": [
+                        -4.455,
+                        -1.354320000000001,
+                        1.6100000000000008
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3280000000000002,
+                        1.0,
+                        0.34399999999999986
+                    ],
+                    "xyz": [
+                        -5.987519999999999,
+                        2.9224800000000006,
+                        3.22
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32799999999999996,
+                        0.34399999999999986,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.987519999999998,
+                        -2.9224800000000006,
+                        3.2199999999999998
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6719999999999999,
+                        0.6560000000000001,
+                        1.0
+                    ],
+                    "xyz": [
+                        -7.37748,
+                        -1.5325199999999994,
+                        4.83
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6719999999999999,
+                        1.0,
+                        0.6560000000000001
+                    ],
+                    "xyz": [
+                        -7.37748,
+                        1.5325199999999994,
+                        4.83
+                    ],
+                    "label": "Zn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. Schubert and H. G. Meissner and A. Raman and W. Rossteutscher\",\n    title = \"  Einige Strukturdaten metallischer Phasen (9)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"51\",\n    year = \"1964\",\n    page_first = \"287\",\n    page_last = \"287\",\n    pages = \"287--287\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.455155"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI18",
+            "aflow": "A4B5_tI18_139_i_ah",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.9856
+                    ],
+                    [
+                        -1.6031000000000006,
+                        -2.776650649613668,
+                        -3.9264625674262437e-16
+                    ],
+                    [
+                        -1.6030999999999993,
+                        2.776650649613668,
+                        1.9632312837131219e-16
+                    ]
+                ],
+                "a": 2.9856,
+                "b": 3.206200000000001,
+                "c": 3.2062000000000004,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 26.579295977069826
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. V. Raynor and J. A. Lee\",\n    title = \"  The tin-rich intermediate phases in the alloys of tin with cadmium, indium and mercury\",\n    journal = \" Acta Metallurgica\",\n    volume = \"2\",\n    year = \"1954\",\n    page_first = \"616\",\n    page_last = \"620\",\n    pages = \"616--620\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.462317"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP1",
+            "aflow": "A_hP1_191_a",
+            "strukturbericht": "A_f",
+            "mineral": "Hg_xSn"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.3760000000000006,
+                        -2.3833019112147755,
+                        -3.370227991253516e-16
+                    ],
+                    [
+                        -1.3759999999999992,
+                        2.3833019112147755,
+                        1.685113995626758e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.058
+                    ]
+                ],
+                "a": 2.7520000000000007,
+                "b": 2.752,
+                "c": 7.058,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 46.292341135501886
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.529
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.37601376,
+                        -0.7944260260652212,
+                        -5.2935
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.3760137599999995,
+                        0.7944260260652212,
+                        -1.7645
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.37601376,
+                        -0.7944260260652212,
+                        -1.7645000000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.3760137599999995,
+                        0.7944260260652212,
+                        -5.2935
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {Michael W\\\"{o}rle and Reinhard Nesper and Gunter Mair and Martin Schwarz and Hans Georg Von Schnering},\n    title = {  LiBC -- ein vollst\\\"{a}ndig interkalierter Heterographit},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"621\",\n    year = \"1995\",\n    page_first = \"1153\",\n    page_last = \"1159\",\n    pages = \"1153--1159\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.475953"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "ABC_hP6_194_c_d_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -3.1499
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -5.553532239335012,
+                        1.049966666666666
+                    ],
+                    [
+                        -4.809499999999999,
+                        2.7767661196675055,
+                        1.0499666666666667
+                    ]
+                ],
+                "a": 3.1499,
+                "b": 5.651915634052269,
+                "c": 5.6519156340522665,
+                "alpha": 116.63038717106629,
+                "beta": 100.70613463572661,
+                "gamma": 100.7061346357266,
+                "volume": 84.13292593967698
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.99981,
+                        3.943511135156288e-17,
+                        0.26342999999999994
+                    ],
+                    "xyz": [
+                        -1.2669665849999994,
+                        0.7314834989040107,
+                        -2.8727088000000003
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9998100000000001,
+                        0.26343000000000016,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -4.809499999999999,
+                        1.3137991218594822,
+                        -1.8227421333333338
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.73638,
+                        0.73657,
+                        0.73657
+                    ],
+                    "xyz": [
+                        -3.542533415,
+                        -2.045282620763495,
+                        -0.7727754666666676
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2711999999999998,
+                        1.0,
+                        0.6628099999999999
+                    ],
+                    "xyz": [
+                        -3.187784695,
+                        -3.7130638875581927,
+                        0.891642193
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2712,
+                        0.6628100000000001,
+                        9.788054531333087e-17
+                    ],
+                    "xyz": [
+                        -1.0594500210459048e-15,
+                        -3.6809367035536393,
+                        -0.15832447366666683
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.60839,
+                        0.3371900000000001,
+                        0.3371899999999998
+                    ],
+                    "xyz": [
+                        -1.621715304999999,
+                        -0.9362977678906875,
+                        -1.2082911403333336
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. Rajamani and C. T. Prewitt\",\n    title = \"  The Crystal Structure of Millerite\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"12\",\n    year = \"1974\",\n    page_first = \"253\",\n    page_last = \"257\",\n    pages = \"253--257\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.489530"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR6",
+            "aflow": "AB_hR6_160_b_b",
+            "strukturbericht": "B13",
+            "mineral": "Millerite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        2.9574
+                    ],
+                    [
+                        4.5922,
+                        -0.0,
+                        2.811911515522238e-16
+                    ],
+                    [
+                        -2.811911515522238e-16,
+                        4.5922,
+                        2.811911515522238e-16
+                    ]
+                ],
+                "a": 2.9574,
+                "b": 4.5922,
+                "c": 4.5922,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 62.366540904215995
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.2961,
+                        2.2961,
+                        1.4787000000000003
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        8.409904493980292e-33,
+                        0.30496,
+                        0.30496
+                    ],
+                    "xyz": [
+                        1.400437312,
+                        1.400437312,
+                        1.7150410715473237e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.80496,
+                        0.19504
+                    ],
+                    "xyz": [
+                        3.6965373120000002,
+                        0.8956626879999999,
+                        1.4787000000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.19504,
+                        0.80496
+                    ],
+                    "xyz": [
+                        0.8956626879999997,
+                        3.6965373120000002,
+                        1.4787000000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        5.5892854584663e-33,
+                        0.69504,
+                        0.69504
+                    ],
+                    "xyz": [
+                        3.191762688,
+                        3.191762688,
+                        3.9087819594971525e-16
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. Jeffrey Swope and Joseph R. Smyth and Allen C. Larson\",\n    title = \"  H in rutile-type compounds: I. Single-crystal neutron and X-ray diffraction study of H in rutile\",\n    journal = \" American Mineralogist\",\n    volume = \"80\",\n    year = \"1995\",\n    page_first = \"448\",\n    page_last = \"453\",\n    pages = \"448--453\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.501312"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP6",
+            "aflow": "A2B_tP6_136_f_a",
+            "strukturbericht": "C4",
+            "mineral": "Rutile"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.267,
+                        0.0,
+                        2.612783945980878e-16
+                    ],
+                    [
+                        -2.612783945980878e-16,
+                        4.267,
+                        2.612783945980878e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.267
+                    ]
+                ],
+                "a": 4.267,
+                "b": 4.267,
+                "c": 4.267,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 77.69050216300002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.306391972990439e-16,
+                        2.1335,
+                        2.1335
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.1335,
+                        0.0,
+                        2.1335
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.1335,
+                        2.1335,
+                        2.612783945980878e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.06675,
+                        1.06675,
+                        1.0667500000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.2002500000000005,
+                        3.2002500000000005,
+                        3.2002500000000005
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. Restori and D. Schwarzenbach\",\n    title = \"  Charge Density in Cuprite, Cu$_2$O\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"42\",\n    year = \"1986\",\n    page_first = \"201\",\n    page_last = \"208\",\n    pages = \"201--208\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.523286"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP6",
+            "aflow": "A2B_cP6_224_b_a",
+            "strukturbericht": "C3",
+            "mineral": "Cuprite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.885000000000001,
+                        -3.2649157722673343,
+                        -4.616918432785521e-16
+                    ],
+                    [
+                        -1.8849999999999991,
+                        3.2649157722673343,
+                        2.3084592163927607e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.13
+                    ]
+                ],
+                "a": 3.770000000000001,
+                "b": 3.77,
+                "c": 12.13,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 149.30492475736241
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "La"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.065
+                    ],
+                    "label": "La"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.8850188500000002,
+                        -1.0882943743698712,
+                        -9.0975
+                    ],
+                    "label": "La"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "La",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.8850188499999998,
+                        1.088294374369871,
+                        -3.0325
+                    ],
+                    "label": "La"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F.H. Spedding and J.J. Hanak and A.H. Daane\",\n    title = \"  High temperature allotropy and thermal expansion of the rare-earth metals\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"3\",\n    year = \"1961\",\n    page_first = \"110\",\n    page_last = \"124\",\n    pages = \"110--124\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.535671"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "A_hP4_194_ac",
+            "strukturbericht": "A3'",
+            "mineral": "alpha La"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.6115000000000013,
+                        -4.523250683966124,
+                        -6.396330231946626e-16
+                    ],
+                    [
+                        -2.6114999999999986,
+                        4.523250683966124,
+                        3.198165115973313e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -8.566
+                    ]
+                ],
+                "a": 5.223000000000002,
+                "b": 5.223,
+                "c": 8.566,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 202.3712216692935
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.93714
+                    ],
+                    "xyz": [
+                        -2.611526115,
+                        -1.5077351504864274,
+                        -8.027541240000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.43713999999999986
+                    ],
+                    "xyz": [
+                        -2.6115261149999993,
+                        1.5077351504864276,
+                        -3.7445412399999993
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.06285999999999992
+                    ],
+                    "xyz": [
+                        -2.6115261149999993,
+                        1.5077351504864276,
+                        -0.5384587599999994
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.56286
+                    ],
+                    "xyz": [
+                        -2.6115000000000004,
+                        -1.5077803829932677,
+                        -4.821458760000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -4.283
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16952000000000012,
+                        0.3390399999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.3281044399999997,
+                        0.7667814559459363,
+                        -6.424500000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33904,
+                        0.16951999999999992,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.32810444,
+                        -0.7667814559459376,
+                        -2.1415
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16952,
+                        0.8304799999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.6114999999999986,
+                        2.9896877720742485,
+                        -6.4245
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.83048,
+                        0.6609600000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -3.8948955600000006,
+                        -0.7667814559459367,
+                        -2.1415000000000006
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66096,
+                        0.8304799999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.8948955599999993,
+                        0.7667814559459369,
+                        -6.424500000000001
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.83048,
+                        0.16952,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.611500000000001,
+                        -2.989687772074249,
+                        -2.1415000000000006
+                    ],
+                    "label": "Zn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Ohba and Y. Kitano and Y. Komura\",\n    title = \"  The charge-density study of the Laves phases, MgZn$_2$ and MgCu$_2$\",\n    journal = \" Acta Crystallographic C\",\n    volume = \"40\",\n    year = \"1984\",\n    page_first = \"1\",\n    page_last = \"5\",\n    pages = \"1--5\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.547931"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP12",
+            "aflow": "AB2_hP12_194_f_ah",
+            "strukturbericht": "C14",
+            "mineral": "Hexagonal Laves"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.9974786296265814,
+                        1.7165,
+                        -1.8188406676191053
+                    ],
+                    [
+                        -1.9974786296265816,
+                        1.7165,
+                        1.8188406676191056
+                    ],
+                    [
+                        1.9974786296265816,
+                        -1.7165,
+                        3.260159332380894
+                    ]
+                ],
+                "a": 3.2006990642670545,
+                "b": 3.200699064267055,
+                "c": 4.1910538052290764,
+                "alpha": 94.30340722273257,
+                "beta": 111.36144403421837,
+                "gamma": 115.13724626937274,
+                "volume": 34.828450864245404
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10599999999999991,
+                        0.06699999999999992,
+                        0.173
+                    ],
+                    "xyz": [
+                        0.42346546948083524,
+                        -2.860918169034221e-16,
+                        0.49307277846474956
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8939999999999999,
+                        0.9329999999999998,
+                        0.827
+                    ],
+                    "xyz": [
+                        1.574013160145746,
+                        1.7164999999999995,
+                        2.7670865539161444
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. J. Meier and R. B. Helmholdt\",\n    title = \"  Neutron-diffraction study of $\\alpha$- and $\\beta$-oxygen\",\n    journal = \" Physical Review B\",\n    volume = \"29\",\n    year = \"1984\",\n    page_first = \"1387\",\n    page_last = \"1393\",\n    pages = \"1387--1393\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.556706"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC4",
+            "aflow": "A_mC4_12_i",
+            "strukturbericht": "None",
+            "mineral": "alpha oxygen"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.083813469474281,
+                        0.0,
+                        -0.8261300488372739
+                    ],
+                    [
+                        -3.1911846292181727e-16,
+                        5.2116,
+                        3.1911846292181727e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.3173
+                    ]
+                ],
+                "a": 5.1505,
+                "b": 5.2116,
+                "c": 5.3173,
+                "alpha": 90.0,
+                "beta": 99.23,
+                "gamma": 90.0,
+                "volume": 140.88081215021543
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2754,
+                        0.0395,
+                        0.2083
+                    ],
+                    "xyz": [
+                        1.400082229493217,
+                        0.2058582,
+                        0.880077374550215
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7246,
+                        0.5395,
+                        0.29169999999999996
+                    ],
+                    "xyz": [
+                        3.683731239981064,
+                        2.8116581999999997,
+                        0.9524425766125114
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7246,
+                        0.9605,
+                        0.7917
+                    ],
+                    "xyz": [
+                        3.6837312399810638,
+                        5.0057418,
+                        3.6110925766125117
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2754,
+                        0.4605,
+                        0.7083
+                    ],
+                    "xyz": [
+                        1.4000822294932167,
+                        2.3999418,
+                        3.5387273745502155
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07,
+                        0.3317,
+                        0.3447
+                    ],
+                    "xyz": [
+                        0.3558669428631996,
+                        1.72868772,
+                        1.7750442065813912
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9299999999999999,
+                        0.8317,
+                        0.1553
+                    ],
+                    "xyz": [
+                        4.727946526611081,
+                        4.334487719999999,
+                        0.05747574458133557
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9299999999999999,
+                        0.6683,
+                        0.6553
+                    ],
+                    "xyz": [
+                        4.727946526611081,
+                        3.48291228,
+                        2.7161257445813356
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07,
+                        0.1683,
+                        0.8447
+                    ],
+                    "xyz": [
+                        0.35586694286319964,
+                        0.87711228,
+                        4.433694206581391
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4496,
+                        0.7569,
+                        0.4792
+                    ],
+                    "xyz": [
+                        2.2856825358756363,
+                        3.94466004,
+                        2.176622090042762
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5504,
+                        0.2568999999999999,
+                        0.020799999999999985
+                    ],
+                    "xyz": [
+                        2.798130933598644,
+                        1.3388600399999995,
+                        -0.34410213888003555
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5504,
+                        0.24309999999999998,
+                        0.5207999999999999
+                    ],
+                    "xyz": [
+                        2.798130933598644,
+                        1.2669399599999998,
+                        2.3145478611199644
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4496,
+                        0.7431,
+                        0.9792000000000001
+                    ],
+                    "xyz": [
+                        2.2856825358756363,
+                        3.8727399599999996,
+                        4.835272090042762
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. J. Howard and R. J. Hill and B. E. Reichert\",\n    title = \"  Structures of ZrO$_2$ polymorphs at room temperature by high-resolution neutron powder diffraction\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"44\",\n    year = \"1988\",\n    page_first = \"116\",\n    page_last = \"120\",\n    pages = \"116--120\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.564846"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP12",
+            "aflow": "A2B_mP12_14_2e_e",
+            "strukturbericht": "C43",
+            "mineral": "Baddeleyite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -6.158330440712142,
+                        0.0,
+                        -3.5691924837779228
+                    ],
+                    [
+                        -6.158330440712142,
+                        0.0,
+                        3.6044075162220777
+                    ],
+                    [
+                        -3.0791652203560713,
+                        6.1846,
+                        1.802203758111039
+                    ]
+                ],
+                "a": 7.117876706101239,
+                "b": 7.135600000000001,
+                "c": 7.1399211480239755,
+                "alpha": 60.02001815013371,
+                "beta": 75.72635223430666,
+                "gamma": 60.43535627801602,
+                "volume": 273.21954339841204
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -6.158330440712141,
+                        0.0,
+                        0.0176075162220779
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999998,
+                        0.13370000000000004,
+                        0.23259999999999986
+                    ],
+                    "xyz": [
+                        -6.15833044071214,
+                        1.438537959999999,
+                        -1.775792483777922
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999967,
+                        0.8663000000000001,
+                        0.7674
+                    ],
+                    "xyz": [
+                        -9.23749566106821,
+                        4.74606204,
+                        3.6132112743331177
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05989999999999962,
+                        0.5507,
+                        0.24679999999999996
+                    ],
+                    "xyz": [
+                        -4.52021454348271,
+                        1.5263592799999997,
+                        2.215936476907006
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4400999999999998,
+                        0.7025,
+                        0.24679999999999994
+                    ],
+                    "xyz": [
+                        -7.796446337941571,
+                        1.5263592799999994,
+                        1.4060785555371509
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9400999999999998,
+                        0.44930000000000003,
+                        0.7532000000000001
+                    ],
+                    "xyz": [
+                        -10.875611558297642,
+                        4.65824072,
+                        -0.3785176863518103
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5598999999999993,
+                        0.2975000000000001,
+                        0.7532000000000001
+                    ],
+                    "xyz": [
+                        -7.59937976383878,
+                        4.65824072,
+                        0.4313402350180468
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6717999999999997,
+                        0.9129999999999998,
+                        0.2076
+                    ],
+                    "xyz": [
+                        -10.398956782186518,
+                        1.28392296,
+                        1.2671780518926006
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8281999999999999,
+                        0.37940000000000007,
+                        0.2076
+                    ],
+                    "xyz": [
+                        -8.076034539949903,
+                        1.28392296,
+                        -1.2143555032263673
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3281999999999998,
+                        0.08700000000000008,
+                        0.7924
+                    ],
+                    "xyz": [
+                        -4.996869319593832,
+                        4.90067704,
+                        0.5702407386625947
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1717999999999995,
+                        0.6206,
+                        0.7924
+                    ],
+                    "xyz": [
+                        -7.319791561830449,
+                        4.90067704,
+                        3.0517742937815635
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5218,
+                        0.2493000000000003,
+                        0.4233999999999999
+                    ],
+                    "xyz": [
+                        -6.052407157131895,
+                        2.618559639999999,
+                        -0.20077277305694152
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9781999999999998,
+                        0.8272999999999999,
+                        0.4234000000000002
+                    ],
+                    "xyz": [
+                        -12.422584165004531,
+                        2.6185596400000013,
+                        0.2535953217231755
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4781999999999996,
+                        0.7506999999999999,
+                        0.5766000000000003
+                    ],
+                    "xyz": [
+                        -9.34341894464846,
+                        3.566040360000002,
+                        2.0381915636121377
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.02179999999999971,
+                        0.17269999999999996,
+                        0.5766000000000002
+                    ],
+                    "xyz": [
+                        -2.973241936775821,
+                        3.566040360000001,
+                        1.5838234688320205
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9277299999999998,
+                        0.82361,
+                        0.21666
+                    ],
+                    "xyz": [
+                        -11.452462370679148,
+                        1.3399554359999999,
+                        0.047844597692711176
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5722699999999998,
+                        0.45972999999999986,
+                        0.2166600000000003
+                    ],
+                    "xyz": [
+                        -7.022528951457276,
+                        1.3399554360000017,
+                        0.004977950973522063
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07226999999999972,
+                        0.17638999999999994,
+                        0.7833399999999999
+                    ],
+                    "xyz": [
+                        -3.9433637311012038,
+                        4.844644563999999,
+                        1.7895741928624838
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4277299999999996,
+                        0.54027,
+                        0.7833399999999999
+                    ],
+                    "xyz": [
+                        -8.373297150323076,
+                        4.844644563999999,
+                        1.8324408395816736
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4592299999999998,
+                        0.8759600000000001,
+                        0.3159799999999999
+                    ],
+                    "xyz": [
+                        -9.195495847462555,
+                        1.9542099079999995,
+                        2.087696887072483
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.04076999999999986,
+                        0.3080600000000001,
+                        0.31598000000000015
+                    ],
+                    "xyz": [
+                        -3.121165033961728,
+                        1.9542099080000008,
+                        1.5343181453716745
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5407699999999998,
+                        0.12404000000000015,
+                        0.6840199999999999
+                    ],
+                    "xyz": [
+                        -6.200330254317797,
+                        4.230390091999999,
+                        -0.2502780965172866
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9592299999999997,
+                        0.6919399999999998,
+                        0.68402
+                    ],
+                    "xyz": [
+                        -12.274661067818624,
+                        4.2303900919999995,
+                        0.30310064518352076
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Louise Levien and Charles T. Prewitt\",\n    title = \"  High-pressure crystal structure and compressibility of coesite\",\n    journal = \" American Mineralogist\",\n    volume = \"66\",\n    year = \"1981\",\n    page_first = \"324\",\n    page_last = \"333\",\n    pages = \"324--333\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.586651"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC48",
+            "aflow": "A2B_mC48_15_ae3f_2f",
+            "strukturbericht": "None",
+            "mineral": "Coesite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.05,
+                        -3.05,
+                        0.0
+                    ],
+                    [
+                        -3.05,
+                        0.0,
+                        -3.05
+                    ],
+                    [
+                        0.0,
+                        -3.05,
+                        -3.05
+                    ]
+                ],
+                "a": 4.313351365237939,
+                "b": 4.313351365237939,
+                "c": 4.313351365237939,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 56.745249999999984
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -4.574999999999999,
+                        -4.574999999999999,
+                        -4.574999999999999
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3749999999999998,
+                        0.37499999999999994,
+                        0.3749999999999999
+                    ],
+                    "xyz": [
+                        -2.2874999999999988,
+                        -2.2874999999999988,
+                        -2.287499999999999
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3750000000000002,
+                        0.375,
+                        0.875
+                    ],
+                    "xyz": [
+                        -2.2875000000000005,
+                        -3.8125000000000004,
+                        -3.8124999999999996
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.875,
+                        0.375
+                    ],
+                    "xyz": [
+                        -3.8124999999999996,
+                        -2.2874999999999996,
+                        -3.8124999999999996
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.37499999999999994,
+                        0.375
+                    ],
+                    "xyz": [
+                        -3.8124999999999996,
+                        -3.8124999999999996,
+                        -2.2874999999999996
+                    ],
+                    "label": "Be"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. W. von Batchelder and R. F. Raeuchle\",\n    title = \"  The tetragonal MBe$_{12}$ structure of silver, palladium, platinum and gold\",\n    journal = \" Acta Crystallographica\",\n    volume = \"11\",\n    year = \"1958\",\n    page_first = \"122\",\n    page_last = \"122\",\n    pages = \"122--122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.625311"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF24",
+            "aflow": "AB5_cF24_216_a_ce",
+            "strukturbericht": "C15_b",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        5.37
+                    ],
+                    [
+                        -4.709824387044949,
+                        4.411,
+                        1.33363384899929
+                    ],
+                    [
+                        -4.709824387044948,
+                        -4.411,
+                        1.3336338489992896
+                    ]
+                ],
+                "a": 5.37,
+                "b": 6.589229545250339,
+                "c": 6.589229545250339,
+                "alpha": 84.04552037835815,
+                "beta": 78.32289302924744,
+                "gamma": 78.32289302924741,
+                "volume": 223.1238798872816
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.30820000000000003,
+                        0.6918
+                    ],
+                    "xyz": [
+                        -4.709824387044948,
+                        -1.6920595999999994,
+                        2.67613384899929
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.6918,
+                        0.3081999999999999
+                    ],
+                    "xyz": [
+                        -4.709824387044948,
+                        1.6920596,
+                        5.361133848999291
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25000000000000006,
+                        0.9057999999999999,
+                        0.09419999999999995
+                    ],
+                    "xyz": [
+                        -4.709824387044948,
+                        3.5799675999999994,
+                        2.67613384899929
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.09420000000000003,
+                        0.9057999999999999
+                    ],
+                    "xyz": [
+                        -4.709824387044948,
+                        -3.5799675999999994,
+                        5.361133848999289
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8659000000000001,
+                        0.023499999999999913,
+                        0.19889999999999997
+                    ],
+                    "xyz": [
+                        -1.047464943678796,
+                        -0.7736894000000002,
+                        4.946483168017442
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6341,
+                        0.8011,
+                        0.9765
+                    ],
+                    "xyz": [
+                        -8.372183830411101,
+                        -0.7736893999999999,
+                        5.775784529981138
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1341,
+                        0.9765,
+                        0.8010999999999999
+                    ],
+                    "xyz": [
+                        -8.372183830411101,
+                        0.7736894000000004,
+                        3.0907845299811374
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3658999999999999,
+                        0.19889999999999983,
+                        0.023499999999999965
+                    ],
+                    "xyz": [
+                        -1.0474649436787957,
+                        0.7736893999999993,
+                        2.2614831680174414
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6799,
+                        0.10460000000000004,
+                        0.6223999999999998
+                    ],
+                    "xyz": [
+                        -3.424042329381677,
+                        -2.284015799999999,
+                        4.620614808222483
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8201,
+                        0.37760000000000016,
+                        0.8954
+                    ],
+                    "xyz": [
+                        -5.99560644470822,
+                        -2.2840157999999993,
+                        6.101652889776096
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32010000000000005,
+                        0.8954000000000002,
+                        0.37759999999999994
+                    ],
+                    "xyz": [
+                        -5.995606444708221,
+                        2.284015800000001,
+                        3.416652889776097
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17989999999999998,
+                        0.6224,
+                        0.1045999999999998
+                    ],
+                    "xyz": [
+                        -3.4240423293816766,
+                        2.2840158,
+                        1.9356148082224836
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.012400000000000022,
+                        0.3333999999999999,
+                        0.373
+                    ],
+                    "xyz": [
+                        -3.3270199470085515,
+                        -0.17467560000000038,
+                        1.0086669509330983
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4876,
+                        0.627,
+                        0.6666000000000001
+                    ],
+                    "xyz": [
+                        -6.092628827081346,
+                        -0.17467560000000024,
+                        4.343600747065481
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9876,
+                        0.6666000000000001,
+                        0.627
+                    ],
+                    "xyz": [
+                        -6.092628827081346,
+                        0.17467560000000015,
+                        7.028600747065482
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5124,
+                        0.37300000000000005,
+                        0.3333999999999998
+                    ],
+                    "xyz": [
+                        -3.327019947008551,
+                        0.17467560000000118,
+                        3.693666950933098
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7764,
+                        0.19399999999999995,
+                        0.38259999999999994
+                    ],
+                    "xyz": [
+                        -2.715684741570117,
+                        -0.8319146,
+                        4.93824127733299
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7236,
+                        0.6174,
+                        0.806
+                    ],
+                    "xyz": [
+                        -6.70396403251978,
+                        -0.8319146000000005,
+                        5.784026420665589
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22360000000000005,
+                        0.806,
+                        0.6174
+                    ],
+                    "xyz": [
+                        -6.70396403251978,
+                        0.8319146000000005,
+                        3.0990264206655898
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27640000000000003,
+                        0.38260000000000005,
+                        0.19399999999999984
+                    ],
+                    "xyz": [
+                        -2.715684741570117,
+                        0.831914600000001,
+                        2.2532412773329904
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael A. Cosca and Donald R. Peacor\",\n    title = \"  Chemistry and structure of esseneite (CaFe$^{3+}$AlSiO$_6$), a new pyroxene produced by pyrometamorphism\",\n    journal = \" American Mineralogist\",\n    volume = \"72\",\n    year = \"1987\",\n    page_first = \"148\",\n    page_last = \"156\",\n    pages = \"148--156\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.642340"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC40",
+            "aflow": "ABC6D2_mC40_15_e_e_3f_f",
+            "strukturbericht": "None",
+            "mineral": "Esseneite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.73155,
+                        -2.73155,
+                        0.0
+                    ],
+                    [
+                        -2.73155,
+                        0.0,
+                        -2.73155
+                    ],
+                    [
+                        0.0,
+                        -2.73155,
+                        -2.73155
+                    ]
+                ],
+                "a": 3.8629950563002278,
+                "b": 3.8629950563002278,
+                "c": 3.8629950563002278,
+                "alpha": 60.00000000000001,
+                "beta": 60.00000000000001,
+                "gamma": 60.00000000000001,
+                "volume": 40.76218533039775
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -4.097325,
+                        -4.097325,
+                        -4.097325
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.365775,
+                        -1.365775,
+                        -1.365775
+                    ],
+                    "label": "F"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. Speziale and T. S. Duffy\",\n    title = \"  Single-crystal elastic constants of fluorite (CaF$_2$) to 9.3 GPa\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"29\",\n    year = \"2002\",\n    page_first = \"465\",\n    page_last = \"472\",\n    pages = \"465--472\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.677895"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF12",
+            "aflow": "AB2_cF12_225_a_c",
+            "strukturbericht": "C1",
+            "mineral": "Fluorite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -7.4319999999999995,
+                        -7.432,
+                        -1.7763568394002505e-15
+                    ],
+                    [
+                        -7.432,
+                        0.0,
+                        -7.432000000000001
+                    ],
+                    [
+                        8.881784197001252e-16,
+                        -7.432,
+                        -7.432000000000001
+                    ]
+                ],
+                "a": 10.510435195556843,
+                "b": 10.510435195556843,
+                "c": 10.510435195556843,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 821.0074511360001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8749999999999996,
+                        0.8750000000000001,
+                        0.8750000000000003
+                    ],
+                    "xyz": [
+                        -13.005999999999998,
+                        -13.006,
+                        -13.006000000000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12499999999999989,
+                        0.12500000000000006,
+                        0.1250000000000001
+                    ],
+                    "xyz": [
+                        -1.8579999999999994,
+                        -1.858,
+                        -1.8580000000000019
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7375999999999996,
+                        0.7376000000000001,
+                        0.7376
+                    ],
+                    "xyz": [
+                        -10.963686399999998,
+                        -10.963686399999998,
+                        -10.963686400000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7375999999999998,
+                        0.7376,
+                        0.2872000000000001
+                    ],
+                    "xyz": [
+                        -10.963686399999998,
+                        -7.616313600000001,
+                        -7.616313600000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7375999999999998,
+                        0.28719999999999996,
+                        0.7376000000000003
+                    ],
+                    "xyz": [
+                        -7.616313599999997,
+                        -10.963686400000002,
+                        -7.616313600000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2871999999999997,
+                        0.7376,
+                        0.7376000000000001
+                    ],
+                    "xyz": [
+                        -7.616313599999997,
+                        -7.616313599999999,
+                        -10.963686400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26239999999999997,
+                        0.26239999999999997,
+                        0.2624
+                    ],
+                    "xyz": [
+                        -3.900313599999999,
+                        -3.9003136,
+                        -3.900313600000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26239999999999997,
+                        0.26240000000000013,
+                        0.7128000000000001
+                    ],
+                    "xyz": [
+                        -3.9003136,
+                        -7.247686400000001,
+                        -7.247686400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26239999999999997,
+                        0.7128000000000002,
+                        0.2624
+                    ],
+                    "xyz": [
+                        -7.247686400000002,
+                        -3.9003136,
+                        -7.247686400000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7128000000000001,
+                        0.2624000000000001,
+                        0.2624000000000001
+                    ],
+                    "xyz": [
+                        -7.247686400000001,
+                        -7.247686400000001,
+                        -3.900313600000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.00529999999999986,
+                        0.6298999999999998,
+                        0.6299000000000001
+                    ],
+                    "xyz": [
+                        -4.720806399999997,
+                        -4.7208064,
+                        -9.3628336
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6299000000000001,
+                        0.005299999999999924,
+                        0.23489999999999994
+                    ],
+                    "xyz": [
+                        -4.720806400000001,
+                        -6.427193600000001,
+                        -1.7851664000000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6299000000000001,
+                        0.23489999999999991,
+                        0.0052999999999999384
+                    ],
+                    "xyz": [
+                        -6.427193600000001,
+                        -4.720806400000001,
+                        -1.7851664000000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23489999999999966,
+                        0.6299000000000001,
+                        0.6299
+                    ],
+                    "xyz": [
+                        -6.427193599999998,
+                        -6.427193599999998,
+                        -9.362833600000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6298999999999999,
+                        0.005300000000000073,
+                        0.6299000000000001
+                    ],
+                    "xyz": [
+                        -4.720806399999999,
+                        -9.3628336,
+                        -4.720806400000003
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.00529999999999986,
+                        0.6299,
+                        0.23489999999999994
+                    ],
+                    "xyz": [
+                        -4.720806399999999,
+                        -1.7851663999999987,
+                        -6.427193600000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6299000000000001,
+                        0.23490000000000003,
+                        0.6299
+                    ],
+                    "xyz": [
+                        -6.427193600000001,
+                        -9.362833600000002,
+                        -6.4271936000000025
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23489999999999978,
+                        0.6298999999999999,
+                        0.005300000000000013
+                    ],
+                    "xyz": [
+                        -6.427193599999998,
+                        -1.7851663999999985,
+                        -4.720806400000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6298999999999999,
+                        0.6298999999999999,
+                        0.005300000000000004
+                    ],
+                    "xyz": [
+                        -9.362833599999998,
+                        -4.720806399999999,
+                        -4.720806400000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6299000000000003,
+                        0.6299,
+                        0.23490000000000005
+                    ],
+                    "xyz": [
+                        -9.362833600000004,
+                        -6.427193600000003,
+                        -6.4271936000000025
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.00529999999999986,
+                        0.2349,
+                        0.6299
+                    ],
+                    "xyz": [
+                        -1.7851663999999983,
+                        -4.720806399999999,
+                        -6.427193600000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2349000000000001,
+                        0.005299999999999782,
+                        0.6299
+                    ],
+                    "xyz": [
+                        -1.7851663999999985,
+                        -6.427193600000002,
+                        -4.7208064
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9946999999999999,
+                        0.37010000000000004,
+                        0.3701000000000004
+                    ],
+                    "xyz": [
+                        -10.1431936,
+                        -10.143193600000002,
+                        -5.501166400000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37009999999999943,
+                        0.9947000000000003,
+                        0.7651000000000002
+                    ],
+                    "xyz": [
+                        -10.143193599999998,
+                        -8.436806399999998,
+                        -13.078833600000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37009999999999943,
+                        0.7651000000000002,
+                        0.9947000000000001
+                    ],
+                    "xyz": [
+                        -8.436806399999998,
+                        -10.143193599999996,
+                        -13.078833600000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7651000000000001,
+                        0.37010000000000004,
+                        0.37010000000000026
+                    ],
+                    "xyz": [
+                        -8.436806400000002,
+                        -8.436806400000004,
+                        -5.501166400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37009999999999965,
+                        0.9947000000000003,
+                        0.3701000000000002
+                    ],
+                    "xyz": [
+                        -10.1431936,
+                        -5.5011664,
+                        -10.143193600000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9946999999999999,
+                        0.3701000000000001,
+                        0.7651000000000001
+                    ],
+                    "xyz": [
+                        -10.1431936,
+                        -13.078833600000001,
+                        -8.436806400000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3700999999999999,
+                        0.7651000000000001,
+                        0.37010000000000015
+                    ],
+                    "xyz": [
+                        -8.4368064,
+                        -5.501166400000001,
+                        -8.436806400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7650999999999994,
+                        0.3701000000000001,
+                        0.9947000000000004
+                    ],
+                    "xyz": [
+                        -8.436806399999996,
+                        -13.0788336,
+                        -10.143193600000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37009999999999965,
+                        0.37010000000000004,
+                        0.9947000000000003
+                    ],
+                    "xyz": [
+                        -5.501166399999997,
+                        -10.1431936,
+                        -10.143193600000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3700999999999999,
+                        0.3701000000000003,
+                        0.7651000000000002
+                    ],
+                    "xyz": [
+                        -5.501166400000001,
+                        -8.436806400000002,
+                        -8.436806400000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9946999999999999,
+                        0.7651,
+                        0.3701000000000001
+                    ],
+                    "xyz": [
+                        -13.0788336,
+                        -10.1431936,
+                        -8.436806400000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7650999999999994,
+                        0.9947000000000003,
+                        0.3701000000000004
+                    ],
+                    "xyz": [
+                        -13.078833599999998,
+                        -8.436806399999998,
+                        -10.143193600000007
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Gary B. Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n    title = \"  Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"8048\",\n    page_last = \"8053\",\n    pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.778741"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF136",
+            "aflow": "A_cF136_227_aeg",
+            "strukturbericht": "None",
+            "mineral": "Clathrate"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -5.547
+                    ],
+                    [
+                        3.4375835652066206e-16,
+                        -5.614,
+                        -3.4375835652066206e-16
+                    ],
+                    [
+                        -4.7915,
+                        2.807,
+                        2.7735
+                    ]
+                ],
+                "a": 5.547,
+                "b": 5.614,
+                "c": 6.207255714081707,
+                "alpha": 116.88573873899605,
+                "beta": 116.53957252064437,
+                "gamma": 90.0,
+                "volume": 149.211421107
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8818000000000001,
+                        0.673,
+                        0.7636000000000001
+                    ],
+                    "xyz": [
+                        -3.6587894000000003,
+                        -1.6347968,
+                        -2.7735000000000007
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38180000000000003,
+                        0.09060000000000012,
+                        0.7636000000000001
+                    ],
+                    "xyz": [
+                        -3.6587894000000003,
+                        1.6347967999999995,
+                        -1.426462503673065e-16
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6182,
+                        0.9094,
+                        0.23639999999999994
+                    ],
+                    "xyz": [
+                        -1.1327105999999993,
+                        -4.4417968,
+                        -2.7735000000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11819999999999997,
+                        0.32700000000000007,
+                        0.23640000000000005
+                    ],
+                    "xyz": [
+                        -1.1327106000000002,
+                        -1.1722032000000002,
+                        2.2852200132206234e-16
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -4.16025
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.3867500000000006
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Johannes Peters and Bernt Krebs\",\n    title = \"  Silicon disulphide and silicon diselenide: a reinvestigation\",\n    journal = \" Acta Crystallographic B\",\n    volume = \"38\",\n    year = \"1982\",\n    page_first = \"1270\",\n    page_last = \"1272\",\n    pages = \"1270--1272\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.790707"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oI12",
+            "aflow": "A2B_oI12_72_j_a",
+            "strukturbericht": "C42",
+            "mineral": "Silicon Disuphide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.5392300000000003,
+                        1.466025124034374,
+                        1.6388866666666675
+                    ],
+                    [
+                        -2.5392299999999994,
+                        1.4660251240343736,
+                        1.6388866666666666
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -2.9320502480687476,
+                        1.6388866666666664
+                    ]
+                ],
+                "a": 3.3589980892191327,
+                "b": 3.3589980892191313,
+                "c": 3.3589980892191322,
+                "alpha": 98.21665608141812,
+                "beta": 98.21665608141814,
+                "gamma": 98.21665608141811,
+                "volume": 36.60527096006806
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Po"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"William H. Beamer and Charles R. Maxwell\",\n    title = \"  Physical Properties of Polonium. II. X-Ray Studies and Crystal Structure\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"17\",\n    year = \"1949\",\n    page_first = \"1293\",\n    page_last = \"1298\",\n    pages = \"1293--1298\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.801823"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR1",
+            "aflow": "A_hR1_166_a",
+            "strukturbericht": "A_i",
+            "mineral": "beta Polonium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.639,
+                        -5.639,
+                        0.0
+                    ],
+                    [
+                        -5.639,
+                        0.0,
+                        -5.639
+                    ],
+                    [
+                        0.0,
+                        -5.639,
+                        -5.639
+                    ]
+                ],
+                "a": 7.974750278221883,
+                "b": 7.974750278221883,
+                "c": 7.974750278221883,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 358.62146423800004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7850000000000001,
+                        0.7849999999999999,
+                        0.7849999999999999
+                    ],
+                    "xyz": [
+                        -8.85323,
+                        -8.85323,
+                        -8.85323
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7849999999999999,
+                        0.7849999999999998,
+                        0.14500000000000002
+                    ],
+                    "xyz": [
+                        -8.85323,
+                        -5.24427,
+                        -5.244269999999999
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7849999999999999,
+                        0.14499999999999996,
+                        0.7849999999999998
+                    ],
+                    "xyz": [
+                        -5.24427,
+                        -8.85323,
+                        -5.244269999999999
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14500000000000002,
+                        0.7849999999999999,
+                        0.785
+                    ],
+                    "xyz": [
+                        -5.24427,
+                        -5.24427,
+                        -8.85323
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21499999999999997,
+                        0.21500000000000005,
+                        0.21500000000000002
+                    ],
+                    "xyz": [
+                        -2.42477,
+                        -2.42477,
+                        -2.4247700000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21499999999999964,
+                        0.21500000000000008,
+                        0.8550000000000002
+                    ],
+                    "xyz": [
+                        -2.4247699999999988,
+                        -6.033729999999999,
+                        -6.033730000000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21500000000000008,
+                        0.8550000000000001,
+                        0.21500000000000014
+                    ],
+                    "xyz": [
+                        -6.033730000000001,
+                        -2.4247700000000014,
+                        -6.033730000000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.855,
+                        0.21500000000000008,
+                        0.21500000000000022
+                    ],
+                    "xyz": [
+                        -6.03373,
+                        -6.033730000000001,
+                        -2.424770000000002
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        -2.8195,
+                        -2.8195
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -2.8195,
+                        0.0,
+                        -2.8195
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        -8.4585,
+                        -2.8195,
+                        -5.639
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5600000000000003,
+                        0.56,
+                        0.1899999999999998
+                    ],
+                    "xyz": [
+                        -6.315680000000002,
+                        -4.22925,
+                        -4.2292499999999995
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19000000000000028,
+                        0.1899999999999998,
+                        0.5599999999999999
+                    ],
+                    "xyz": [
+                        -2.1428200000000004,
+                        -4.229250000000001,
+                        -4.229249999999999
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18999999999999995,
+                        0.56,
+                        0.5600000000000002
+                    ],
+                    "xyz": [
+                        -4.22925,
+                        -4.22925,
+                        -6.315680000000001
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.56,
+                        0.18999999999999995,
+                        0.18999999999999995
+                    ],
+                    "xyz": [
+                        -4.22925,
+                        -4.22925,
+                        -2.1428199999999995
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.56,
+                        0.1899999999999999,
+                        0.5600000000000002
+                    ],
+                    "xyz": [
+                        -4.22925,
+                        -6.315680000000001,
+                        -4.22925
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19000000000000017,
+                        0.56,
+                        0.18999999999999978
+                    ],
+                    "xyz": [
+                        -4.229250000000001,
+                        -2.14282,
+                        -4.2292499999999995
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44000000000000017,
+                        0.8099999999999999,
+                        0.43999999999999995
+                    ],
+                    "xyz": [
+                        -7.048750000000001,
+                        -4.962320000000001,
+                        -7.04875
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.81,
+                        0.43999999999999995,
+                        0.8100000000000003
+                    ],
+                    "xyz": [
+                        -7.048750000000001,
+                        -9.135180000000002,
+                        -7.048750000000001
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.43999999999999995,
+                        0.44000000000000006,
+                        0.8099999999999998
+                    ],
+                    "xyz": [
+                        -4.96232,
+                        -7.048749999999999,
+                        -7.04875
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.81,
+                        0.8100000000000002,
+                        0.43999999999999995
+                    ],
+                    "xyz": [
+                        -9.135180000000002,
+                        -7.048750000000001,
+                        -7.048750000000001
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.81,
+                        0.44,
+                        0.43999999999999995
+                    ],
+                    "xyz": [
+                        -7.048750000000001,
+                        -7.048750000000001,
+                        -4.96232
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.43999999999999995,
+                        0.8100000000000003,
+                        0.8099999999999999
+                    ],
+                    "xyz": [
+                        -7.048750000000001,
+                        -7.048749999999999,
+                        -9.135180000000002
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. A. Yurko and J. W. Barton and J. Gordon Parr\",\n    title = \"  The crystal structure of Ti$_2$Ni\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"909\",\n    page_last = \"911\",\n    pages = \"909--911\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.878149"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF96",
+            "aflow": "AB2_cF96_227_e_cf",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.705499999999998,
+                        -5.7055,
+                        5.705499999999999
+                    ],
+                    [
+                        -5.7055,
+                        5.7055,
+                        -5.7055
+                    ],
+                    [
+                        5.7055,
+                        -5.7055,
+                        -5.7055
+                    ]
+                ],
+                "a": 9.882215882584227,
+                "b": 9.882215882584228,
+                "c": 9.882215882584228,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 742.9184097654999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.7055
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000001,
+                        1.673425204529702e-16
+                    ],
+                    "xyz": [
+                        -5.705499999999999,
+                        -3.2133500374453844e-16,
+                        -2.0322997069943673e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        8.090667591967132e-19,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        1.5216161664000084e-15,
+                        -5.705500000000001,
+                        -1.0775269565499458e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.852749999999999,
+                        -2.85275,
+                        -2.8527500000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.5000000000000002,
+                        3.35915523700147e-17
+                    ],
+                    "xyz": [
+                        -2.8527500000000017,
+                        2.8527500000000003,
+                        -2.8527500000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.8527499999999995,
+                        -2.85275,
+                        -8.558250000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.8527499999999972,
+                        -8.55825,
+                        2.852749999999998
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.75,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -4.1139314177485173e-16,
+                        4.1139314177485173e-16,
+                        -8.55825
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.75,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -5.705499999999999,
+                        -6.33437746699883e-16,
+                        -2.852750000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        5.632021799045454e-17,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        1.7436607713250397e-15,
+                        -8.558250000000001,
+                        -8.5548235162491435e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.5,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        1.7436607713250397e-15,
+                        -2.85275,
+                        -5.705500000000002
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        8.296754747604082e-18
+                    ],
+                    "xyz": [
+                        -8.55825,
+                        1.7470747071257623e-16,
+                        -1.1575601588376117e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.24999999999999992,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.8527499999999986,
+                        -5.7055,
+                        -1.273703365001211e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.75,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.8527499999999986,
+                        -2.8527499999999995,
+                        -5.705500000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.2499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.852749999999997,
+                        -8.55825,
+                        -1.1102230246251565e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.8527499999999995,
+                        -5.7055,
+                        -2.8527500000000012
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        1.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        -8.558249999999997,
+                        2.220446049250313e-16,
+                        -2.8527500000000012
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        -5.705499999999999,
+                        -2.8527500000000003,
+                        -2.8527500000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.75,
+                        1.3918241145774293e-16
+                    ],
+                    "xyz": [
+                        -5.705499999999998,
+                        2.8527499999999995,
+                        -2.8527500000000017
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.85275
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.25000000000000006,
+                        0.7500000000000002
+                    ],
+                    "xyz": [
+                        1.4889200983247974e-15,
+                        -5.705500000000001,
+                        -2.8527500000000017
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        1.673425204529702e-16,
+                        0.25000000000000017
+                    ],
+                    "xyz": [
+                        5.060674101997619e-16,
+                        -2.85275,
+                        -2.0603796446749813e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -5.705499999999999,
+                        -2.8527500000000003,
+                        -1.7436607713250397e-15
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.24999999999999992,
+                        8.950723698087088e-17
+                    ],
+                    "xyz": [
+                        -2.8527499999999977,
+                        -3.1962803584417715e-16,
+                        -9.237836502695718e-16
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -2.8527499999999986,
+                        -6.33437746699883e-16,
+                        -5.705500000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.24999999999999994,
+                        0.24999999999999997
+                    ],
+                    "xyz": [
+                        -2.852749999999999,
+                        -2.85275,
+                        -6.368516825006055e-17
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.75,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -2.852749999999999,
+                        2.852749999999999,
+                        -5.7055
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.8527499999999995,
+                        0.0,
+                        -2.8527500000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        1.0,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        -2.8527499999999986,
+                        3.269606807521088e-17,
+                        -8.558250000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.440892098500626e-16,
+                        -2.85275,
+                        -2.8527500000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25000000000000006,
+                        8.36712602264851e-17
+                    ],
+                    "xyz": [
+                        -5.705499999999998,
+                        -2.85275,
+                        2.852749999999998
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.24999999999999997,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        1.426375000000001,
+                        -4.2791250000000005,
+                        -4.2791250000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        4.455135180063626e-17,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        1.426375000000001,
+                        -7.131875,
+                        -1.4263750000000015
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.24999999999999986,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        -1.4263749999999988,
+                        -9.984625,
+                        -1.4263749999999988
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.4999999999999999,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -1.4263749999999986,
+                        -1.4263749999999993,
+                        -4.279125
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.279124999999999,
+                        -4.279125,
+                        1.4263749999999986
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        1.4263750000000006,
+                        -1.4263750000000006,
+                        -1.4263750000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.24999999999999994,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -1.4263749999999982,
+                        -4.279125,
+                        -1.4263750000000004
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5,
+                        3.6659130432630534e-17
+                    ],
+                    "xyz": [
+                        -7.131874999999999,
+                        -1.426375,
+                        1.4263749999999986
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        -4.279124999999999,
+                        1.4263749999999997,
+                        -4.2791250000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.49999999999999994,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -4.279124999999999,
+                        -1.4263750000000008,
+                        -1.4263750000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.7499999999999999,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -7.131874999999998,
+                        -4.279125,
+                        -1.4263749999999995
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        6.984614942304687e-17,
+                        1.0
+                    ],
+                    "xyz": [
+                        4.279125,
+                        -7.131874999999999,
+                        -4.2791250000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        -7.131874999999999,
+                        -1.4263749999999997,
+                        -1.426375000000001
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        9.217028166388836e-17,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        -1.4263749999999993,
+                        -4.279125,
+                        1.4263749999999988
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.75,
+                        6.984614942304687e-17
+                    ],
+                    "xyz": [
+                        -4.279125,
+                        4.279125,
+                        -4.279125
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.49999999999999994,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -4.279124999999999,
+                        -4.279125,
+                        -1.4263750000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -1.4263749999999997,
+                        -1.4263749999999993,
+                        -7.131875
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999999,
+                        0.9999999999999999,
+                        0.7499999999999998
+                    ],
+                    "xyz": [
+                        -7.131874999999997,
+                        -4.279124999999999,
+                        -4.279125
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.7500000000000001,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -4.279124999999999,
+                        -1.426375,
+                        -4.279125000000001
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.4999999999999999,
+                        4.726707348802998e-17
+                    ],
+                    "xyz": [
+                        -4.279124999999998,
+                        1.4263749999999997,
+                        -1.4263750000000004
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25000000000000006,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -1.4263749999999997,
+                        -7.131874999999999,
+                        -1.4263750000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.4999999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.4263749999999982,
+                        -4.279125,
+                        -4.2791250000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.25,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        1.4263750000000006,
+                        -1.4263750000000006,
+                        -4.2791250000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -4.279124999999998,
+                        -4.279125,
+                        -7.131875000000001
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Ellner and K. J. Best and H. Jacobi and K. Schubert\",\n    title = \"  Struktur von Ni$_3$Ga$_4$\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"19\",\n    year = \"1969\",\n    page_first = \"294\",\n    page_last = \"296\",\n    pages = \"294--296\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.930852"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI112",
+            "aflow": "A4B3_cI112_230_af_g",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.412000000000001,
+                        -4.177706547856133,
+                        -5.907696159086832e-16
+                    ],
+                    [
+                        -2.411999999999999,
+                        4.177706547856133,
+                        2.953848079543416e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -15.826
+                    ]
+                ],
+                "a": 4.824000000000001,
+                "b": 4.824,
+                "c": 15.826,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 318.94543557841445
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.95402
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -15.09832052
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.45401999999999987
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -7.1853205199999985
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.04597999999999991
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -0.7276794799999986
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5459799999999999
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -8.64067948
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.1558299999999999
+                    ],
+                    "xyz": [
+                        -2.4120241200000003,
+                        -1.3925549235968846,
+                        -2.466165579999999
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.6558299999999999
+                    ],
+                    "xyz": [
+                        -2.4120241199999994,
+                        1.3925549235968846,
+                        -10.379165579999999
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.84417
+                    ],
+                    "xyz": [
+                        -2.4120241199999994,
+                        1.3925549235968846,
+                        -13.35983442
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333,
+                        0.34417
+                    ],
+                    "xyz": [
+                        -2.412,
+                        -1.3925967006623625,
+                        -5.44683442
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.87486
+                    ],
+                    "xyz": [
+                        -2.4120241200000003,
+                        -1.3925549235968846,
+                        -13.84553436
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.37485999999999997
+                    ],
+                    "xyz": [
+                        -2.4120241199999994,
+                        1.3925549235968846,
+                        -5.93253436
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.12513999999999992
+                    ],
+                    "xyz": [
+                        -2.4120241199999994,
+                        1.3925549235968846,
+                        -1.9804656399999987
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333,
+                        0.62514
+                    ],
+                    "xyz": [
+                        -2.412,
+                        -1.3925967006623625,
+                        -9.89346564
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.412,
+                        0.0,
+                        -15.826
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.6179999999999994,
+                        2.0888532739280663,
+                        -7.913
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        4.0337184744530695e-33
+                    ],
+                    "xyz": [
+                        -3.6180000000000003,
+                        -2.0888532739280663,
+                        -4.430772119315124e-16
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.412,
+                        0.0,
+                        -7.913
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.6179999999999994,
+                        2.0888532739280663,
+                        -15.826
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.6180000000000003,
+                        -2.0888532739280663,
+                        -7.913
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8357100000000001,
+                        0.16429,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.4120000000000004,
+                        -2.804995730361565,
+                        -11.8695
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16429000000000005,
+                        0.32858,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.18880244,
+                        0.6863554087472838,
+                        -3.9565
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32858,
+                        0.16429,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.1888024400000001,
+                        -0.686355408747284,
+                        -11.8695
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16429000000000005,
+                        0.8357100000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.4119999999999995,
+                        2.8049957303615645,
+                        -3.9565
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.83571,
+                        0.67142,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.63519756,
+                        -0.6863554087472837,
+                        -11.8695
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6714200000000001,
+                        0.8357100000000001,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -3.63519756,
+                        0.686355408747284,
+                        -3.9564999999999984
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Y. Komura and K. Tokunaga\",\n    title = \"  Structural studies of stacking variants in Mg-base Friauf-Laves phases\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"36\",\n    year = \"1980\",\n    page_first = \"1548\",\n    page_last = \"1554\",\n    pages = \"1548--1554\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.953317"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP24",
+            "aflow": "AB2_hP24_194_ef_fgh",
+            "strukturbericht": "C36",
+            "mineral": "Hexagonal Laves"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        7.859
+                    ],
+                    [
+                        -4.638790643867373,
+                        5.2315,
+                        3.7569695870998916
+                    ],
+                    [
+                        -4.638790643867372,
+                        -5.2315,
+                        3.756969587099891
+                    ]
+                ],
+                "a": 7.859,
+                "b": 7.937366777844212,
+                "c": 7.937366777844211,
+                "alpha": 82.46218544556174,
+                "beta": 61.74952647394664,
+                "gamma": 61.74952647394664,
+                "volume": 381.4418030768179
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.21999999999999997,
+                        0.78
+                    ],
+                    "xyz": [
+                        -4.638790643867372,
+                        -2.92964,
+                        7.686469587099892
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.78,
+                        0.21999999999999997
+                    ],
+                    "xyz": [
+                        -4.638790643867373,
+                        2.92964,
+                        7.686469587099891
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24100000000000021,
+                        0.1459999999999999,
+                        0.14599999999999988
+                    ],
+                    "xyz": [
+                        -1.354526868009272,
+                        1.3816536803545882e-16,
+                        2.9910541194331692
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7590000000000001,
+                        0.8539999999999999,
+                        0.854
+                    ],
+                    "xyz": [
+                        -7.923054419725472,
+                        -5.223719234948021e-16,
+                        12.381885054766615
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7449999999999999,
+                        0.33699999999999997,
+                        0.3369999999999999
+                    ],
+                    "xyz": [
+                        -3.1265448939666087,
+                        2.280537980681174e-16,
+                        8.387152501705325
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2549999999999999,
+                        0.663,
+                        0.6629999999999999
+                    ],
+                    "xyz": [
+                        -6.151036393768136,
+                        4.211213600058272e-16,
+                        6.985786672494455
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23799999999999988,
+                        0.43399999999999994,
+                        0.4340000000000001
+                    ],
+                    "xyz": [
+                        -4.02647027887688,
+                        -7.048825967359561e-16,
+                        5.131491601602705
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7620000000000001,
+                        0.566,
+                        0.5659999999999997
+                    ],
+                    "xyz": [
+                        -5.251111008857864,
+                        1.1320131498848696e-15,
+                        10.241447572597076
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9629999999999999,
+                        0.877,
+                        0.41300000000000003
+                    ],
+                    "xyz": [
+                        -5.984039930588911,
+                        2.4274159999999996,
+                        12.414707767358859
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03700000000000003,
+                        0.587,
+                        0.12299999999999998
+                    ],
+                    "xyz": [
+                        -3.293541357145834,
+                        2.4274159999999996,
+                        2.958231406840923
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.037000000000000144,
+                        0.12299999999999989,
+                        0.587
+                    ],
+                    "xyz": [
+                        -3.2935413571458336,
+                        -2.427416,
+                        2.9582314068409232
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.963,
+                        0.41300000000000003,
+                        0.877
+                    ],
+                    "xyz": [
+                        -5.98403993058891,
+                        -2.4274159999999996,
+                        12.41470776735886
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5860000000000001,
+                        0.017000000000000015,
+                        0.31700000000000006
+                    ],
+                    "xyz": [
+                        -1.5493560750517026,
+                        -1.56945,
+                        5.860201842091365
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41400000000000015,
+                        0.6829999999999998,
+                        0.983
+                    ],
+                    "xyz": [
+                        -7.728225212683041,
+                        -1.569450000000001,
+                        9.51273733210842
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41400000000000003,
+                        0.9830000000000001,
+                        0.6829999999999999
+                    ],
+                    "xyz": [
+                        -7.728225212683043,
+                        1.5694500000000005,
+                        9.51273733210842
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5859999999999999,
+                        0.3170000000000003,
+                        0.01699999999999989
+                    ],
+                    "xyz": [
+                        -1.5493560750517033,
+                        1.569450000000002,
+                        5.860201842091363
+                    ],
+                    "label": "Pu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  The Crystal Structure of Beta Plutonium Metal\",\n    journal = \" Acta Crystallographica\",\n    volume = \"16\",\n    year = \"1963\",\n    page_first = \"369\",\n    page_last = \"375\",\n    pages = \"369--375\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.975159"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC34",
+            "aflow": "A_mC34_12_ah3i2j",
+            "strukturbericht": "None",
+            "mineral": "beta Plutonium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.65,
+                        0.0,
+                        3.459627207591273e-16
+                    ],
+                    [
+                        -3.459627207591273e-16,
+                        5.65,
+                        3.459627207591273e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.65
+                    ]
+                ],
+                "a": 5.65,
+                "b": 5.65,
+                "c": 5.65,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 180.36212500000002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05569,
+                        0.05569,
+                        0.05569
+                    ],
+                    "xyz": [
+                        0.31464850000000005,
+                        0.31464850000000005,
+                        0.31464850000000005
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55569,
+                        0.44431,
+                        0.94431
+                    ],
+                    "xyz": [
+                        3.1396485000000003,
+                        2.5103515,
+                        5.335351500000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.94431,
+                        0.55569,
+                        0.44431
+                    ],
+                    "xyz": [
+                        5.3353515,
+                        3.1396485000000003,
+                        2.5103515000000005
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44431,
+                        0.94431,
+                        0.55569
+                    ],
+                    "xyz": [
+                        2.5103514999999996,
+                        5.3353515,
+                        3.1396485000000007
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.94431,
+                        0.94431,
+                        0.94431
+                    ],
+                    "xyz": [
+                        5.3353515,
+                        5.3353515,
+                        5.335351500000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44431,
+                        0.55569,
+                        0.05569
+                    ],
+                    "xyz": [
+                        2.5103515,
+                        3.1396485000000003,
+                        0.3146485000000004
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05569,
+                        0.44431,
+                        0.55569
+                    ],
+                    "xyz": [
+                        0.3146484999999999,
+                        2.5103515,
+                        3.1396485000000003
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55569,
+                        0.05569,
+                        0.44431
+                    ],
+                    "xyz": [
+                        3.1396485000000003,
+                        0.31464850000000005,
+                        2.5103515
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Truman H. Jordan and H. Warren Smith and William E. Streib and William N. Lipscomb\",\n    title = \"  Single-Crystal X-Ray Diffractions Studies of $\\alpha$-N$_2$ and $\\beta$-N$_2$\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"41\",\n    year = \"1964\",\n    page_first = \"756\",\n    page_last = \"759\",\n    pages = \"756--759\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.987617"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "A_cP8_205_c",
+            "strukturbericht": "None",
+            "mineral": "Cubic alpha N2"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.046,
+                        0.0,
+                        2.477460474675096e-16
+                    ],
+                    [
+                        -2.477460474675096e-16,
+                        4.046,
+                        2.477460474675096e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.1394
+                    ]
+                ],
+                "a": 4.046,
+                "b": 4.046,
+                "c": 4.1394,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 67.76245817040001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.4517
+                    ],
+                    "xyz": [
+                        2.023,
+                        2.023,
+                        1.8697669800000003
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.8973
+                    ],
+                    "xyz": [
+                        2.023,
+                        2.023,
+                        3.7142836200000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.3785
+                    ],
+                    "xyz": [
+                        2.023,
+                        0.0,
+                        1.5667629000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.3785
+                    ],
+                    "xyz": [
+                        -1.238730237337548e-16,
+                        2.023,
+                        1.5667629000000003
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"B. Noheda and J. A. Gonzalo and L. E. Cross and R. Guo and S.-E. Park and D. E. Cox and G. Shirane\",\n    title = \"  Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr$_{0.52}$Ti$_{0.48}$O$_3$\",\n    journal = \" Physical Review B\",\n    volume = \"61\",\n    year = \"2000\",\n    page_first = \"8687\",\n    page_last = \"8695\",\n    pages = \"8687--8695\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:11.999347"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP5",
+            "aflow": "A3BC_tP5_99_bc_a_b",
+            "strukturbericht": "None",
+            "mineral": "Pb(Zr_(1-x)Ti_x)O3"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.4475000000000007,
+                        -4.239194351524827,
+                        -5.994646081826294e-16
+                    ],
+                    [
+                        -2.447499999999999,
+                        4.239194351524827,
+                        2.997323040913147e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.75
+                    ]
+                ],
+                "a": 4.8950000000000005,
+                "b": 4.895,
+                "c": 7.75,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 160.81913671803372
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.8125
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.9375
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.955
+                    ],
+                    "xyz": [
+                        -2.447524475,
+                        -1.4130506531937708,
+                        -7.40125
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.45499999999999996
+                    ],
+                    "xyz": [
+                        -2.4475244749999994,
+                        1.4130506531937703,
+                        -3.5262499999999997
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.04500000000000004
+                    ],
+                    "xyz": [
+                        -2.4475244749999994,
+                        1.4130506531937703,
+                        -0.34875000000000034
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.5449999999999999
+                    ],
+                    "xyz": [
+                        -2.4475000000000002,
+                        -1.4130930451372858,
+                        -4.22375
+                    ],
+                    "label": "In"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. Iandelli\",\n    title = \"  MX$_2$-Verbindungen der Erdalkali- und Seltenen Erdmetalle mit Gallium, Indium und Thallium\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"330\",\n    year = \"1964\",\n    page_first = \"221\",\n    page_last = \"232\",\n    pages = \"221--232\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.012333"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB2_hP6_194_b_f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.4570000000000007,
+                        -4.255648834196732,
+                        -6.017914371010093e-16
+                    ],
+                    [
+                        -2.456999999999999,
+                        4.255648834196732,
+                        3.0089571855050467e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.406
+                    ]
+                ],
+                "a": 4.914000000000001,
+                "b": 4.914,
+                "c": 5.406,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 113.05166875493825
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5300999999999999,
+                        0.5300999999999999,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -2.6049113999999993,
+                        -8.424966039719896e-17,
+                        -3.60401802
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.383895370184721e-17,
+                        0.46990000000000004,
+                        0.3333366666666666
+                    ],
+                    "xyz": [
+                        -1.1545442999999997,
+                        1.9997293871890445,
+                        -1.8020180199999996
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4699,
+                        1.2735160289978398e-18,
+                        3.3333333333551707e-06
+                    ],
+                    "xyz": [
+                        -1.1545443000000004,
+                        -1.9997293871890442,
+                        -1.8020000000400833e-05
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.587,
+                        0.8538,
+                        0.786
+                    ],
+                    "xyz": [
+                        -3.5400455999999996,
+                        1.1354071089636881,
+                        -4.249116
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2667999999999999,
+                        0.4129999999999999,
+                        0.45266666666666666
+                    ],
+                    "xyz": [
+                        -1.6702685999999993,
+                        0.6221758595595623,
+                        -2.447116
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14619999999999989,
+                        0.7331999999999999,
+                        0.1193333333333334
+                    ],
+                    "xyz": [
+                        -2.1606857999999987,
+                        2.4980658656734813,
+                        -0.6451160000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8538,
+                        0.5870000000000001,
+                        0.5473333333333332
+                    ],
+                    "xyz": [
+                        -3.5400456,
+                        -1.135407108963688,
+                        -2.9588839999999994
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7332000000000001,
+                        0.14620000000000002,
+                        0.21400000000000008
+                    ],
+                    "xyz": [
+                        -2.1606858000000004,
+                        -2.498065865673482,
+                        -1.1568840000000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41300000000000003,
+                        0.2668000000000001,
+                        0.8806666666666667
+                    ],
+                    "xyz": [
+                        -1.6702686000000002,
+                        -0.622175859559562,
+                        -4.760884
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. M. Hazen and L. W. Finger and R. J. Hemley and H. K. Mao\",\n    title = \"  High-pressure crystal chemistry and amorphization of $\\alpha$-quartz\",\n    journal = \" Solid State Communications\",\n    volume = \"72\",\n    year = \"1989\",\n    page_first = \"507\",\n    page_last = \"511\",\n    pages = \"507--511\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.020177"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "A2B_hP9_152_c_a",
+            "strukturbericht": "None",
+            "mineral": "quartz (alpha)"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.526,
+                        0.0,
+                        2.77137570647046e-16
+                    ],
+                    [
+                        -4.292387031011473e-16,
+                        7.01,
+                        4.292387031011473e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        12.142
+                    ]
+                ],
+                "a": 4.526,
+                "b": 7.01,
+                "c": 12.142,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 385.23239091999994
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0579,
+                        0.25,
+                        0.6261
+                    ],
+                    "xyz": [
+                        0.2620553999999999,
+                        1.7525,
+                        7.6021062
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5579,
+                        0.25,
+                        0.8739
+                    ],
+                    "xyz": [
+                        2.5250554,
+                        1.7525,
+                        10.6108938
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9421,
+                        0.75,
+                        0.3739
+                    ],
+                    "xyz": [
+                        4.2639446,
+                        5.2575,
+                        4.539893800000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4421,
+                        0.75,
+                        0.1261000000000001
+                    ],
+                    "xyz": [
+                        2.0009445999999995,
+                        5.2575,
+                        1.5311062000000015
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2501,
+                        0.25,
+                        0.2063
+                    ],
+                    "xyz": [
+                        1.1319526,
+                        1.7525,
+                        2.5048946
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7501,
+                        0.25,
+                        0.29369999999999996
+                    ],
+                    "xyz": [
+                        3.3949526,
+                        1.7525,
+                        3.5661053999999996
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499,
+                        0.75,
+                        0.7937
+                    ],
+                    "xyz": [
+                        3.3940473999999994,
+                        5.2575,
+                        9.6371054
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499,
+                        0.75,
+                        0.7063
+                    ],
+                    "xyz": [
+                        1.1310473999999997,
+                        5.2575,
+                        8.5758946
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2619,
+                        0.25,
+                        0.4165
+                    ],
+                    "xyz": [
+                        1.1853594,
+                        1.7525,
+                        5.057143
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7619,
+                        0.25,
+                        0.08350000000000002
+                    ],
+                    "xyz": [
+                        3.4483593999999997,
+                        1.7525,
+                        1.0138570000000005
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7381,
+                        0.75,
+                        0.5835
+                    ],
+                    "xyz": [
+                        3.3406405999999995,
+                        5.2575,
+                        7.084857
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23809999999999998,
+                        0.75,
+                        0.9165
+                    ],
+                    "xyz": [
+                        1.0776405999999996,
+                        5.2575,
+                        11.128143
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0565,
+                        0.0642,
+                        0.8119
+                    ],
+                    "xyz": [
+                        0.255719,
+                        0.45004199999999994,
+                        9.858089799999998
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5565,
+                        0.4358,
+                        0.6881
+                    ],
+                    "xyz": [
+                        2.518719,
+                        3.054958,
+                        8.3549102
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9435,
+                        0.5642,
+                        0.18810000000000004
+                    ],
+                    "xyz": [
+                        4.270281,
+                        3.955042,
+                        2.283910200000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4435,
+                        0.9358,
+                        0.31190000000000007
+                    ],
+                    "xyz": [
+                        2.0072809999999994,
+                        6.559958,
+                        3.7870898000000013
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9435,
+                        0.9358,
+                        0.18810000000000004
+                    ],
+                    "xyz": [
+                        4.270281,
+                        6.559958,
+                        2.283910200000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4435,
+                        0.5642,
+                        0.31190000000000007
+                    ],
+                    "xyz": [
+                        2.0072809999999994,
+                        3.955042,
+                        3.787089800000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0565,
+                        0.4358,
+                        0.8119
+                    ],
+                    "xyz": [
+                        0.2557189999999998,
+                        3.054958,
+                        9.858089799999998
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5565,
+                        0.0642,
+                        0.6881
+                    ],
+                    "xyz": [
+                        2.518719,
+                        0.45004199999999994,
+                        8.3549102
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2509,
+                        0.0657,
+                        0.0218
+                    ],
+                    "xyz": [
+                        1.1355734,
+                        0.46055699999999994,
+                        0.2646956000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7509,
+                        0.4343,
+                        0.4782
+                    ],
+                    "xyz": [
+                        3.3985734,
+                        3.0444430000000002,
+                        5.8063044
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7491,
+                        0.5657,
+                        0.9782
+                    ],
+                    "xyz": [
+                        3.390426599999999,
+                        3.9655569999999996,
+                        11.8773044
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2491,
+                        0.9343,
+                        0.5218
+                    ],
+                    "xyz": [
+                        1.1274265999999995,
+                        6.549443,
+                        6.335695600000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7491,
+                        0.9343,
+                        0.9782
+                    ],
+                    "xyz": [
+                        3.390426599999999,
+                        6.549443,
+                        11.8773044
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2491,
+                        0.5657,
+                        0.5218
+                    ],
+                    "xyz": [
+                        1.1274265999999997,
+                        3.9655569999999996,
+                        6.3356956
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2509,
+                        0.4343,
+                        0.0218
+                    ],
+                    "xyz": [
+                        1.1355733999999997,
+                        3.0444430000000002,
+                        0.26469560000000025
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7509,
+                        0.0657,
+                        0.4782
+                    ],
+                    "xyz": [
+                        3.3985734,
+                        0.46055699999999994,
+                        5.8063044
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4594,
+                        0.25,
+                        0.5629
+                    ],
+                    "xyz": [
+                        2.0792444,
+                        1.7525,
+                        6.834731799999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9594,
+                        0.25,
+                        0.9371
+                    ],
+                    "xyz": [
+                        4.3422444,
+                        1.7525,
+                        11.3782682
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5406,
+                        0.75,
+                        0.43710000000000004
+                    ],
+                    "xyz": [
+                        2.4467555999999995,
+                        5.2575,
+                        5.307268200000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.040600000000000025,
+                        0.75,
+                        0.06289999999999996
+                    ],
+                    "xyz": [
+                        0.18375559999999977,
+                        5.2575,
+                        0.7637317999999997
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0288,
+                        0.0291,
+                        0.3428
+                    ],
+                    "xyz": [
+                        0.1303488,
+                        0.203991,
+                        4.1622775999999995
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5288,
+                        0.4709,
+                        0.1572
+                    ],
+                    "xyz": [
+                        2.3933488,
+                        3.3010089999999996,
+                        1.9087224000000003
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9712,
+                        0.5291,
+                        0.6572
+                    ],
+                    "xyz": [
+                        4.3956512,
+                        3.708991,
+                        7.9797224
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4712,
+                        0.9709,
+                        0.8428
+                    ],
+                    "xyz": [
+                        2.1326511999999993,
+                        6.8060089999999995,
+                        10.2332776
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9712,
+                        0.9709,
+                        0.6572
+                    ],
+                    "xyz": [
+                        4.3956512,
+                        6.8060089999999995,
+                        7.9797224
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4712,
+                        0.5291,
+                        0.8428
+                    ],
+                    "xyz": [
+                        2.1326511999999993,
+                        3.708991,
+                        10.2332776
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0288,
+                        0.4709,
+                        0.3428
+                    ],
+                    "xyz": [
+                        0.1303487999999998,
+                        3.3010089999999996,
+                        4.1622776
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5288,
+                        0.0291,
+                        0.1572
+                    ],
+                    "xyz": [
+                        2.3933488,
+                        0.203991,
+                        1.9087224
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. A. Rouault and P. Herpin and M. R. Fruchart\",\n    title = \"  Etude Cristallographique des Carbures Cr$_7$C$_3$ et Mn$_7$C$_3$\",\n    journal = \" Annales de Chimie (Paris)\",\n    volume = \"5\",\n    year = \"1970\",\n    page_first = \"461\",\n    page_last = \"470\",\n    pages = \"461--470\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.036385"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP40",
+            "aflow": "A3B7_oP40_62_cd_3c2d",
+            "strukturbericht": "D10_1",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.89
+                    ],
+                    [
+                        7.3364,
+                        -0.0,
+                        4.492249388632321e-16
+                    ],
+                    [
+                        -4.492249388632321e-16,
+                        7.3364,
+                        4.492249388632321e-16
+                    ]
+                ],
+                "a": 3.89,
+                "b": 7.3364,
+                "c": 7.3364,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 209.37055569440003
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.8942859909597176e-32,
+                        0.49999999999999994,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        3.6681999999999992,
+                        3.6681999999999997,
+                        4.492249388632321e-16
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.18210000000000004,
+                        0.6820999999999999
+                    ],
+                    "xyz": [
+                        1.3359584400000002,
+                        5.004158439999999,
+                        1.9450000000000003
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6820999999999999,
+                        0.8178999999999998
+                    ],
+                    "xyz": [
+                        5.004158439999999,
+                        6.000441559999999,
+                        1.9450000000000007
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.31789999999999996,
+                        0.18210000000000012
+                    ],
+                    "xyz": [
+                        2.33224156,
+                        1.3359584400000009,
+                        1.9450000000000003
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8178999999999998,
+                        0.31789999999999996
+                    ],
+                    "xyz": [
+                        6.000441559999999,
+                        2.33224156,
+                        1.9450000000000007
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        3.456403250135232e-32,
+                        0.38409999999999994,
+                        0.8841
+                    ],
+                    "xyz": [
+                        2.817911239999999,
+                        6.4861112400000005,
+                        5.697070674663511e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.8841,
+                        0.6159
+                    ],
+                    "xyz": [
+                        6.4861112400000005,
+                        4.51848876,
+                        3.890000000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        9.81997871594219e-33,
+                        0.1159,
+                        0.38410000000000005
+                    ],
+                    "xyz": [
+                        0.8502887599999999,
+                        2.8179112400000004,
+                        2.246124694316161e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.5996187723063943e-32,
+                        0.6159,
+                        0.1159
+                    ],
+                    "xyz": [
+                        4.51848876,
+                        0.8502887600000001,
+                        3.2874281026011335e-16
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {K. Remschnig and T. Le Bihan and H. No\\\"{e}l and P. Rogl},\n    title = \"  Structural chemistry and magnetic behavior of binary uranium silicides\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"97\",\n    year = \"1992\",\n    page_first = \"391\",\n    page_last = \"399\",\n    pages = \"391--399\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.049651"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP10",
+            "aflow": "A2B3_tP10_127_g_ah",
+            "strukturbericht": "D5_a",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.228857174448183e-16,
+                        3.64,
+                        2.228857174448183e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.29
+                    ],
+                    [
+                        10.42,
+                        -0.0,
+                        6.38040982355771e-16
+                    ]
+                ],
+                "a": 3.64,
+                "b": 4.29,
+                "c": 10.42,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 162.714552
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.333,
+                        0.375
+                    ],
+                    "xyz": [
+                        3.9074999999999998,
+                        0.9099999999999999,
+                        1.4285700000000003
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.16699999999999998,
+                        0.875
+                    ],
+                    "xyz": [
+                        9.1175,
+                        0.9099999999999999,
+                        0.7164300000000006
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.667,
+                        0.625
+                    ],
+                    "xyz": [
+                        6.5125,
+                        2.7299999999999995,
+                        2.861430000000001
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ge",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.833,
+                        0.12499999999999999
+                    ],
+                    "xyz": [
+                        1.3024999999999998,
+                        2.7299999999999995,
+                        3.57357
+                    ],
+                    "label": "Ge"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.38899999999999996,
+                        0.139
+                    ],
+                    "xyz": [
+                        1.44838,
+                        0.9099999999999999,
+                        1.66881
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.11099999999999997,
+                        0.639
+                    ],
+                    "xyz": [
+                        6.65838,
+                        0.9099999999999999,
+                        0.47619000000000034
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.611,
+                        0.861
+                    ],
+                    "xyz": [
+                        8.97162,
+                        2.7299999999999995,
+                        2.621190000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.889,
+                        0.361
+                    ],
+                    "xyz": [
+                        3.7616199999999997,
+                        2.7299999999999995,
+                        3.8138100000000006
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  The Crystal Lattice of Germano Sulphide, GeS\",\n    journal = \" Physical Review\",\n    volume = \"40\",\n    year = \"1932\",\n    page_first = \"917\",\n    page_last = \"922\",\n    pages = \"917--922\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.059098"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_62_c_c",
+            "strukturbericht": "B16",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.388
+                    ],
+                    [
+                        4.897,
+                        -0.0,
+                        2.9985476877122944e-16
+                    ],
+                    [
+                        -2.9985476877122944e-16,
+                        4.897,
+                        2.9985476877122944e-16
+                    ]
+                ],
+                "a": 3.388,
+                "b": 4.897,
+                "c": 4.897,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 81.246303292
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        3.67275,
+                        1.22425,
+                        3.3880000000000003
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.25,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.2242499999999998,
+                        3.67275,
+                        3.3880000000000003
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.22425,
+                        1.22425,
+                        1.2705
+                    ],
+                    "label": "Np"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Np",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.7499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.6727499999999993,
+                        3.67275,
+                        2.1175000000000006
+                    ],
+                    "label": "Np"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XVIII. Crystal structure studies of neptunium metal at elevated temperatures\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"664\",\n    page_last = \"667\",\n    pages = \"664--667\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.068599"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "A_tP4_129_ac",
+            "strukturbericht": "A_d",
+            "mineral": "beta Np"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.8197
+                    ],
+                    [
+                        -3.818000000000002,
+                        -6.612969983297975,
+                        -9.351402958289189e-16
+                    ],
+                    [
+                        -3.8179999999999983,
+                        6.612969983297975,
+                        4.675701479144594e-16
+                    ]
+                ],
+                "a": 2.8197,
+                "b": 7.636000000000002,
+                "c": 7.636,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 142.38537240310887
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6666699999999999,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -3.8180381800000003,
+                        -2.204301284532713,
+                        -2.1147750000000003
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.33333,
+                        0.66666
+                    ],
+                    "xyz": [
+                        -3.81796182,
+                        2.204301284532714,
+                        -0.704925
+                    ],
+                    "label": "Zn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.66667,
+                        0.6666699999999999
+                    ],
+                    "xyz": [
+                        -5.09069212,
+                        -9.87690618383198e-16,
+                        -2.114775
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9999999999999999,
+                        0.33333000000000007
+                    ],
+                    "xyz": [
+                        -5.090653940000001,
+                        -4.4086686987652595,
+                        -2.1147750000000007
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.3333299999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.090653939999998,
+                        4.408668698765261,
+                        -2.114775
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.3333300000000001,
+                        0.3333299999999999
+                    ],
+                    "xyz": [
+                        -2.54530788,
+                        -1.368862108639417e-15,
+                        -0.7049250000000006
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.9999999999999999,
+                        0.6666700000000001
+                    ],
+                    "xyz": [
+                        -6.3633460600000005,
+                        -2.2043012845327126,
+                        -0.7049250000000009
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.6666699999999999,
+                        2.42640644476573e-19
+                    ],
+                    "xyz": [
+                        -2.545346060000001,
+                        -4.40866869876526,
+                        -0.704925000000001
+                    ],
+                    "label": "Ag"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Gunnar Bergman and Robert W. Jaross\",\n    title = \"  On the Crystal Structure of the $\\zeta$ Phase in the Silver-Zinc System and the Mechanism of the $\\beta-\\zeta$ Transformation\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"232\",\n    page_last = \"235\",\n    pages = \"232--235\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.078332"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "A2B_hP9_147_g_ad",
+            "strukturbericht": "B_b",
+            "mineral": "zeta silver zinc"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.021117515357045,
+                        1.7113,
+                        -1.1829393102002173
+                    ],
+                    [
+                        -2.021117515357045,
+                        1.7113,
+                        1.1829393102002175
+                    ],
+                    [
+                        2.021117515357045,
+                        -1.7113,
+                        3.9458606897997823
+                    ]
+                ],
+                "a": 2.900484289304116,
+                "b": 2.900484289304116,
+                "c": 4.752186894913777,
+                "alpha": 99.79849377291863,
+                "beta": 104.75860966315359,
+                "gamma": 107.6852853727085,
+                "volume": 35.47835505318337
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        7.784790343517808e-18
+                    ],
+                    "xyz": [
+                        -1.0105587576785224,
+                        2.5669500000000003,
+                        0.5914696551001088
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.295712094341282e-18,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.0105587576785224,
+                        0.85565,
+                        3.1558696551001084
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41840000000000005,
+                        0.6684000000000001,
+                        0.24999999999999997
+                    ],
+                    "xyz": [
+                        -1.6711958248808013e-16,
+                        1.4320158400000005,
+                        1.2822
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5816,
+                        0.3316000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.0211175153570444,
+                        0.2792841600000001,
+                        2.6636606897997828
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. \\AAsbrink and L.-J. Norrby\",\n    title = \"  A refinement of the crystal structure of copper(II) oxide with a discussion of some exceptional e.s.d.'s\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"8\",\n    page_last = \"15\",\n    pages = \"8--15\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.089900"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC8",
+            "aflow": "AB_mC8_15_c_e",
+            "strukturbericht": "B26",
+            "mineral": "Tenorite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.7899999999999996,
+                        -3.79,
+                        3.7899999999999996
+                    ],
+                    [
+                        -3.7900000000000005,
+                        3.79,
+                        -3.79
+                    ],
+                    [
+                        3.7900000000000005,
+                        -3.79,
+                        -3.79
+                    ]
+                ],
+                "a": 6.564472560686045,
+                "b": 6.5644725606860455,
+                "c": 6.5644725606860455,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 217.759756
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8160000000000001,
+                        0.3090000000000001,
+                        0.12500000000000033
+                    ],
+                    "xyz": [
+                        -3.7899999999999996,
+                        -2.3952800000000014,
+                        1.4477799999999983
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18400000000000005,
+                        0.6909999999999998,
+                        0.8749999999999999
+                    ],
+                    "xyz": [
+                        3.0087043967341737e-16,
+                        -1.3947200000000004,
+                        -5.237779999999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8160000000000001,
+                        0.6909999999999997,
+                        0.507
+                    ],
+                    "xyz": [
+                        -3.7899999999999987,
+                        -2.3952800000000014,
+                        -1.4477799999999992
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18399999999999994,
+                        0.3090000000000003,
+                        0.4930000000000003
+                    ],
+                    "xyz": [
+                        5.117861689996063e-16,
+                        -1.39472,
+                        -2.3422200000000024
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500000000000022,
+                        0.8160000000000001,
+                        0.30900000000000016
+                    ],
+                    "xyz": [
+                        -2.3952800000000005,
+                        1.447779999999999,
+                        -3.79
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5070000000000001,
+                        0.8160000000000001,
+                        0.6910000000000001
+                    ],
+                    "xyz": [
+                        -2.3952800000000005,
+                        -1.4477800000000003,
+                        -3.7900000000000005
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.493,
+                        0.18399999999999972,
+                        0.30900000000000016
+                    ],
+                    "xyz": [
+                        -1.394719999999998,
+                        -2.342220000000002,
+                        3.531752668095578e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.18399999999999986,
+                        0.6910000000000003
+                    ],
+                    "xyz": [
+                        -1.3947199999999975,
+                        -5.237780000000002,
+                        -7.040057425911073e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.30900000000000016,
+                        0.12500000000000006,
+                        0.8160000000000003
+                    ],
+                    "xyz": [
+                        1.4477800000000005,
+                        -3.7900000000000014,
+                        -2.395280000000001
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3090000000000003,
+                        0.4930000000000001,
+                        0.18400000000000005
+                    ],
+                    "xyz": [
+                        -2.3422200000000015,
+                        -7.80362441332727e-16,
+                        -1.3947199999999997
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6910000000000001,
+                        0.8750000000000001,
+                        0.1840000000000002
+                    ],
+                    "xyz": [
+                        -5.23778,
+                        -6.40196784473801e-16,
+                        -1.3947200000000013
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6910000000000001,
+                        0.507,
+                        0.8160000000000003
+                    ],
+                    "xyz": [
+                        -1.4477799999999987,
+                        -3.7900000000000014,
+                        -2.3952800000000014
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "W"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. Adam and J. B. Rich\",\n    title = \"  The crystal structure of WAl$_{12}$, MoAl$_{12}$ and (Mn, Cr)Al$_{12}$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"813\",\n    page_last = \"816\",\n    pages = \"813--816\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.110521"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI26",
+            "aflow": "A12B_cI26_204_g_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        5.03
+                    ],
+                    [
+                        8.74,
+                        -0.0,
+                        5.351706512273934e-16
+                    ],
+                    [
+                        -5.351706512273934e-16,
+                        8.74,
+                        5.351706512273934e-16
+                    ]
+                ],
+                "a": 5.03,
+                "b": 8.74,
+                "c": 8.74,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 384.22962800000005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.7499999999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        6.554999999999999,
+                        2.185,
+                        1.2575000000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        2.1849999999999996,
+                        6.554999999999999,
+                        3.7725000000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1685,
+                        0.004799999999999999,
+                        0.9952
+                    ],
+                    "xyz": [
+                        0.041951999999999455,
+                        8.698048,
+                        0.8475550000000006
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3315,
+                        0.0048,
+                        0.5048
+                    ],
+                    "xyz": [
+                        0.041951999999999726,
+                        4.411952,
+                        1.6674450000000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3315,
+                        0.4951999999999999,
+                        0.9952
+                    ],
+                    "xyz": [
+                        4.328047999999998,
+                        8.698048,
+                        1.6674450000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1685,
+                        0.49520000000000003,
+                        0.5048
+                    ],
+                    "xyz": [
+                        4.328048000000001,
+                        4.411952,
+                        0.8475550000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8314999999999999,
+                        0.5048,
+                        0.4952
+                    ],
+                    "xyz": [
+                        4.411952,
+                        4.328048,
+                        4.1824449999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6685,
+                        0.5048,
+                        0.0048
+                    ],
+                    "xyz": [
+                        4.411952,
+                        0.041951999999999996,
+                        3.3625550000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6685,
+                        0.9952,
+                        0.4952
+                    ],
+                    "xyz": [
+                        8.698048,
+                        4.328048,
+                        3.362555000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8314999999999999,
+                        0.9952,
+                        0.0048
+                    ],
+                    "xyz": [
+                        8.698048,
+                        0.041951999999999996,
+                        4.182445
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.628,
+                        0.1305,
+                        0.8695
+                    ],
+                    "xyz": [
+                        1.1405699999999996,
+                        7.599430000000001,
+                        3.1588400000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8719999999999999,
+                        0.13049999999999998,
+                        0.6305
+                    ],
+                    "xyz": [
+                        1.1405699999999994,
+                        5.5105699999999995,
+                        4.386159999999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.872,
+                        0.3695,
+                        0.8695
+                    ],
+                    "xyz": [
+                        3.22943,
+                        7.599430000000001,
+                        4.386160000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.628,
+                        0.3695,
+                        0.6305
+                    ],
+                    "xyz": [
+                        3.22943,
+                        5.5105699999999995,
+                        3.1588400000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.372,
+                        0.6305,
+                        0.3695
+                    ],
+                    "xyz": [
+                        5.5105699999999995,
+                        3.2294300000000002,
+                        1.8711600000000008
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1280000000000001,
+                        0.6305,
+                        0.1305
+                    ],
+                    "xyz": [
+                        5.5105699999999995,
+                        1.14057,
+                        0.6438400000000011
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1280000000000001,
+                        0.8695,
+                        0.3695
+                    ],
+                    "xyz": [
+                        7.599430000000001,
+                        3.2294300000000002,
+                        0.6438400000000013
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.372,
+                        0.8695,
+                        0.1305
+                    ],
+                    "xyz": [
+                        7.599430000000001,
+                        1.14057,
+                        1.8711600000000006
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1635,
+                        0.1695,
+                        0.5228
+                    ],
+                    "xyz": [
+                        1.48143,
+                        4.569272000000001,
+                        0.8224050000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3365,
+                        0.1695,
+                        0.9771999999999998
+                    ],
+                    "xyz": [
+                        1.4814299999999998,
+                        8.540728,
+                        1.6925950000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3365,
+                        0.3305,
+                        0.5228
+                    ],
+                    "xyz": [
+                        2.8885699999999996,
+                        4.569272000000001,
+                        1.6925950000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16349999999999998,
+                        0.3305,
+                        0.9771999999999998
+                    ],
+                    "xyz": [
+                        2.8885699999999996,
+                        8.540728,
+                        0.8224050000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8365,
+                        0.9771999999999998,
+                        0.33049999999999996
+                    ],
+                    "xyz": [
+                        8.540728,
+                        2.8885699999999996,
+                        4.207595000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6635,
+                        0.9771999999999998,
+                        0.1695
+                    ],
+                    "xyz": [
+                        8.540728,
+                        1.4814300000000002,
+                        3.3374050000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6635,
+                        0.5228,
+                        0.33049999999999996
+                    ],
+                    "xyz": [
+                        4.569272000000001,
+                        2.8885699999999996,
+                        3.3374050000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8364999999999999,
+                        0.5228,
+                        0.1695
+                    ],
+                    "xyz": [
+                        4.569272000000001,
+                        1.4814300000000002,
+                        4.2075949999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8365,
+                        0.8305,
+                        0.4771999999999999
+                    ],
+                    "xyz": [
+                        7.258570000000001,
+                        4.1707279999999995,
+                        4.207595000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6635,
+                        0.8305,
+                        0.02280000000000015
+                    ],
+                    "xyz": [
+                        7.258570000000001,
+                        0.1992720000000013,
+                        3.3374050000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6635,
+                        0.6694999999999999,
+                        0.4771999999999999
+                    ],
+                    "xyz": [
+                        5.851429999999999,
+                        4.1707279999999995,
+                        3.337405000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8364999999999999,
+                        0.6694999999999999,
+                        0.02280000000000015
+                    ],
+                    "xyz": [
+                        5.851429999999999,
+                        0.1992720000000013,
+                        4.2075949999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1635,
+                        0.022800000000000153,
+                        0.6694999999999999
+                    ],
+                    "xyz": [
+                        0.19927200000000098,
+                        5.851429999999999,
+                        0.8224050000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3365,
+                        0.022800000000000153,
+                        0.8305
+                    ],
+                    "xyz": [
+                        0.1992720000000009,
+                        7.258570000000001,
+                        1.6925950000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3365,
+                        0.47719999999999996,
+                        0.6694999999999999
+                    ],
+                    "xyz": [
+                        4.1707279999999995,
+                        5.851429999999999,
+                        1.692595000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16349999999999998,
+                        0.47719999999999985,
+                        0.8305
+                    ],
+                    "xyz": [
+                        4.170727999999998,
+                        7.258570000000001,
+                        0.8224050000000006
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1485,
+                        0.07529999999999999,
+                        0.33829999999999993
+                    ],
+                    "xyz": [
+                        0.6581219999999998,
+                        2.9567419999999993,
+                        0.7469550000000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35150000000000003,
+                        0.0753,
+                        0.1617
+                    ],
+                    "xyz": [
+                        0.658122,
+                        1.4132580000000001,
+                        1.7680450000000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35150000000000003,
+                        0.42469999999999997,
+                        0.33829999999999993
+                    ],
+                    "xyz": [
+                        3.711878,
+                        2.9567419999999993,
+                        1.7680450000000008
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1485,
+                        0.42469999999999997,
+                        0.1617
+                    ],
+                    "xyz": [
+                        3.711878,
+                        1.4132580000000001,
+                        0.7469550000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8514999999999999,
+                        0.1617,
+                        0.42469999999999997
+                    ],
+                    "xyz": [
+                        1.413258,
+                        3.711878,
+                        4.2830449999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6485,
+                        0.1617,
+                        0.0753
+                    ],
+                    "xyz": [
+                        1.4132580000000001,
+                        0.6581220000000001,
+                        3.261955
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6485,
+                        0.3382999999999999,
+                        0.42469999999999997
+                    ],
+                    "xyz": [
+                        2.9567419999999984,
+                        3.711878,
+                        3.2619550000000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8514999999999999,
+                        0.33829999999999993,
+                        0.0753
+                    ],
+                    "xyz": [
+                        2.9567419999999993,
+                        0.6581220000000001,
+                        4.2830449999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8515,
+                        0.9246999999999999,
+                        0.6617
+                    ],
+                    "xyz": [
+                        8.081878,
+                        5.783258,
+                        4.283045000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6485,
+                        0.9246999999999999,
+                        0.8382999999999999
+                    ],
+                    "xyz": [
+                        8.081878,
+                        7.326741999999999,
+                        3.261955000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6485,
+                        0.5753,
+                        0.6617
+                    ],
+                    "xyz": [
+                        5.028122000000001,
+                        5.783258,
+                        3.261955000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8515,
+                        0.5752999999999999,
+                        0.8382999999999999
+                    ],
+                    "xyz": [
+                        5.028121999999999,
+                        7.326741999999999,
+                        4.283045000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1485,
+                        0.8382999999999999,
+                        0.5753
+                    ],
+                    "xyz": [
+                        7.326741999999999,
+                        5.028122000000001,
+                        0.7469550000000008
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35150000000000003,
+                        0.8382999999999999,
+                        0.9246999999999999
+                    ],
+                    "xyz": [
+                        7.3267419999999985,
+                        8.081878,
+                        1.7680450000000012
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35150000000000003,
+                        0.6617,
+                        0.5753
+                    ],
+                    "xyz": [
+                        5.783258,
+                        5.028122000000001,
+                        1.768045000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1485,
+                        0.6617,
+                        0.9246999999999999
+                    ],
+                    "xyz": [
+                        5.783257999999999,
+                        8.081878,
+                        0.7469550000000008
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. L. Hoard and R. E. Hughes and D. E. Sands\",\n    title = \"  The Structure of Tetragonal Boron\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"80\",\n    year = \"1958\",\n    page_first = \"4507\",\n    page_last = \"4515\",\n    pages = \"4507--4515\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.155938"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP50",
+            "aflow": "A_tP50_134_b2m2n",
+            "strukturbericht": "A_g",
+            "mineral": "T-50 Boron"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.4910000000000008,
+                        -2.582487754085197,
+                        -3.6518967550574073e-16
+                    ],
+                    [
+                        -1.4909999999999994,
+                        2.582487754085197,
+                        1.8259483775287037e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -13.87
+                    ]
+                ],
+                "a": 2.982000000000001,
+                "b": 2.982,
+                "c": 13.87,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 106.81257155480014
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.935
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -10.4025
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.4674999999999985
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.2499999999999999
+                    ],
+                    "xyz": [
+                        -1.49101491,
+                        -0.8608206430692182,
+                        -3.4674999999999985
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.4910149099999996,
+                        0.8608206430692185,
+                        -10.4025
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.472
+                    ],
+                    "xyz": [
+                        -1.49101491,
+                        -0.8608206430692182,
+                        -6.546639999999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.972
+                    ],
+                    "xyz": [
+                        -1.4910149099999996,
+                        0.8608206430692185,
+                        -13.481639999999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.528
+                    ],
+                    "xyz": [
+                        -1.4910149099999996,
+                        0.8608206430692185,
+                        -7.32336
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333,
+                        0.028000000000000025
+                    ],
+                    "xyz": [
+                        -1.491,
+                        -0.8608464679467591,
+                        -0.3883600000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.861
+                    ],
+                    "xyz": [
+                        -1.49101491,
+                        -0.8608206430692182,
+                        -11.94207
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.3609999999999999
+                    ],
+                    "xyz": [
+                        -1.4910149099999996,
+                        0.8608206430692185,
+                        -5.007069999999998
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.1389999999999999
+                    ],
+                    "xyz": [
+                        -1.4910149099999996,
+                        0.8608206430692185,
+                        -1.9279299999999986
+                    ],
+                    "label": "W"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333,
+                        0.639
+                    ],
+                    "xyz": [
+                        -1.491,
+                        -0.8608464679467591,
+                        -8.86293
+                    ],
+                    "label": "W"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structures of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.177420"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP14",
+            "aflow": "A5B2_hP14_194_abdf_f",
+            "strukturbericht": "D8_h",
+            "mineral": "Tungsten boride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.6823585403286765e-16,
+                        2.7475,
+                        2.59
+                    ],
+                    [
+                        1.6823585403286765e-16,
+                        -2.7475,
+                        2.59
+                    ],
+                    [
+                        3.04,
+                        -0.0,
+                        -2.59
+                    ]
+                ],
+                "a": 3.775825240924161,
+                "b": 3.775825240924161,
+                "c": 3.993707550635124,
+                "alpha": 116.41359729414437,
+                "beta": 116.41359729414441,
+                "gamma": 93.38040934864273,
+                "volume": 43.265432
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        3.04,
+                        -2.220446049250313e-16,
+                        0.0
+                    ],
+                    "label": "Tl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. A. A. Ketelaar\",\n    title = \"  Die Kristallstruktur des Thallofluorids\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"92\",\n    year = \"1935\",\n    page_first = \"30\",\n    page_last = \"38\",\n    pages = \"30--38\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.194495"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oF8",
+            "aflow": "AB_oF8_69_a_b",
+            "strukturbericht": "B24",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.4940000000000007,
+                        -4.319734714076781,
+                        -0.0
+                    ],
+                    [
+                        2.493999999999999,
+                        -4.319734714076781,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.879823142717854,
+                        5.687000000000001
+                    ]
+                ],
+                "a": 4.988000000000001,
+                "b": 4.988,
+                "c": 6.374586287229419,
+                "alpha": 66.9682551427989,
+                "beta": 66.9682551427989,
+                "gamma": 59.999999999999986,
+                "volume": 122.53686061894584
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.75,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -1.887379141862766e-15,
+                        -8.639469428153562,
+                        4.26525
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25000000000000044,
+                        0.24999999999999978,
+                        0.24999999999999956
+                    ],
+                    "xyz": [
+                        -2.219113781620763e-15,
+                        -2.8798231427178536,
+                        1.4217499999999978
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.5,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -1.5543122344752192e-15,
+                        -5.759646285435709,
+                        2.8434999999999993
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.006700000000000372,
+                        0.49329999999999985,
+                        0.7499999999999996
+                    ],
+                    "xyz": [
+                        1.213580399999998,
+                        -4.31973471407678,
+                        4.265249999999998
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000002,
+                        0.006700000000000039,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -1.853790200000001,
+                        -5.428610615180292,
+                        4.26525
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4933000000000003,
+                        0.7500000000000003,
+                        0.7499999999999996
+                    ],
+                    "xyz": [
+                        0.6402097999999985,
+                        -7.530593527050054,
+                        4.265249999999998
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9933000000000001,
+                        0.5067000000000004,
+                        0.24999999999999978
+                    ],
+                    "xyz": [
+                        -1.2135804000000006,
+                        -7.199557856794636,
+                        1.421749999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25000000000000044,
+                        0.9933000000000002,
+                        0.24999999999999956
+                    ],
+                    "xyz": [
+                        1.8537901999999982,
+                        -6.090681955691127,
+                        1.4217499999999978
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5067000000000002,
+                        0.2500000000000001,
+                        0.24999999999999978
+                    ],
+                    "xyz": [
+                        -0.6402098000000008,
+                        -3.9886990438213648,
+                        1.421749999999999
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. A. Markgraf and R. J. Reeder\",\n    title = \"  High-temperature structure refinements of calcite and magnesite\",\n    journal = \" American Mineralogist\",\n    volume = \"70\",\n    year = \"1985\",\n    page_first = \"590\",\n    page_last = \"600\",\n    pages = \"590--600\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.224634"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR10",
+            "aflow": "ABC3_hR10_167_a_b_e",
+            "strukturbericht": "G0_1",
+            "mineral": "Calcite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.7292899999999993,
+                        -2.72929,
+                        2.7292899999999998
+                    ],
+                    [
+                        -2.72929,
+                        2.72929,
+                        -2.72929
+                    ],
+                    [
+                        2.72929,
+                        -2.72929,
+                        -2.72929
+                    ]
+                ],
+                "a": 4.727268948589661,
+                "b": 4.7272689485896615,
+                "c": 4.7272689485896615,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 81.32218580488437
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6699999999999998,
+                        0.6699999999999999,
+                        0.6699999999999999
+                    ],
+                    "xyz": [
+                        -1.828624299999999,
+                        -1.8286242999999998,
+                        -1.8286243000000006
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        3.094642139476069e-17,
+                        0.3300000000000002
+                    ],
+                    "xyz": [
+                        -1.8286242999999984,
+                        -3.6299557000000005,
+                        1.8286242999999989
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.3300000000000002,
+                        1.1102230246251565e-16
+                    ],
+                    "xyz": [
+                        -0.9006657000000002,
+                        0.9006657000000002,
+                        -0.9006657000000009
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32999999999999985,
+                        0.9999999999999999,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -0.9006656999999992,
+                        -0.9006656999999997,
+                        -4.5579143
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Maso Atoji and William N. Lipscomb\",\n    title = \"  The structure of SiF$_4$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"7\",\n    year = \"1954\",\n    page_first = \"597\",\n    page_last = \"597\",\n    pages = \"597--597\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.242025"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI10",
+            "aflow": "A4B_cI10_217_c_a",
+            "strukturbericht": "None",
+            "mineral": "Silicon tetrafluoride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.3119999999999994,
+                        -3.3945,
+                        -3.4942234796671855e-16
+                    ],
+                    [
+                        -2.312,
+                        3.3945,
+                        6.62840080038505e-17
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.445
+                    ]
+                ],
+                "a": 4.107063945204652,
+                "b": 4.107063945204652,
+                "c": 12.445,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 111.48230588445054,
+                "volume": 195.33881075999997
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Br",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.667,
+                        0.33299999999999996,
+                        2.3873395226007403e-33
+                    ],
+                    "xyz": [
+                        -2.3119999999999994,
+                        -1.133763,
+                        -2.109921314285191e-16
+                    ],
+                    "label": "Br"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Br",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33299999999999996,
+                        0.667,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.312,
+                        1.133763,
+                        -6.2225
+                    ],
+                    "label": "Br"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Br",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9390000000000001,
+                        0.06099999999999998,
+                        0.866
+                    ],
+                    "xyz": [
+                        -2.3119999999999994,
+                        -2.980371,
+                        -10.777370000000001
+                    ],
+                    "label": "Br"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Br",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.06099999999999994,
+                        0.9390000000000001,
+                        0.3659999999999999
+                    ],
+                    "xyz": [
+                        -2.312,
+                        2.9803710000000003,
+                        -4.554869999999998
+                    ],
+                    "label": "Br"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.605,
+                        0.395,
+                        0.6339999999999999
+                    ],
+                    "xyz": [
+                        -2.3119999999999994,
+                        -0.7128449999999998,
+                        -7.890129999999999
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.395,
+                        0.605,
+                        0.1339999999999999
+                    ],
+                    "xyz": [
+                        -2.312,
+                        0.7128449999999998,
+                        -1.6676299999999988
+                    ],
+                    "label": "Hg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Braekken\",\n    title = \"  Zur Kristallstruktur des Quecksilberbromids HgBr$_2$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"81\",\n    year = \"1932\",\n    page_first = \"152\",\n    page_last = \"154\",\n    pages = \"152--154\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.253488"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC12",
+            "aflow": "A2B_oC12_36_2a_a",
+            "strukturbericht": "C24",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.526000000000001,
+                        -4.375160339918985,
+                        -6.186915629292428e-16
+                    ],
+                    [
+                        -2.5259999999999985,
+                        4.375160339918985,
+                        3.093457814646214e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -8.27
+                    ]
+                ],
+                "a": 5.052000000000001,
+                "b": 5.052,
+                "c": 8.27,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 182.79437400822877
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.3333399999999999,
+                        0.938
+                    ],
+                    "xyz": [
+                        -2.5260252600000004,
+                        -1.458372196105196,
+                        -7.75726
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.43799999999999994
+                    ],
+                    "xyz": [
+                        -2.52602526,
+                        1.4583721961051952,
+                        -3.6222599999999994
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.062000000000000055
+                    ],
+                    "xyz": [
+                        -2.52602526,
+                        1.4583721961051952,
+                        -0.5127400000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33332999999999996,
+                        0.562
+                    ],
+                    "xyz": [
+                        -2.5260000000000002,
+                        -1.4584159477085952,
+                        -4.647740000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.3333399999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.5260252600000004,
+                        -1.458372196105196,
+                        -6.2025
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.52602526,
+                        1.4583721961051952,
+                        -2.0675
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.526,
+                        0.0,
+                        -8.27
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.788999999999999,
+                        2.1875801699594923,
+                        -4.135
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.2634580556976804e-17,
+                        0.49999999999999994,
+                        2.6341598851859547e-33
+                    ],
+                    "xyz": [
+                        -1.2629999999999992,
+                        2.187580169959492,
+                        1.5467289073231065e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.526,
+                        0.0,
+                        -4.135
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.788999999999999,
+                        2.1875801699594923,
+                        -8.27
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.2634580556976804e-17,
+                        0.49999999999999994,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.2629999999999992,
+                        2.187580169959492,
+                        -4.135
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Kuniaki Kihara\",\n    title = \"  Thermal change in unit-cell dimensions, and a hexagonal structure of tridymite\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"148\",\n    year = \"1978\",\n    page_first = \"237\",\n    page_last = \"253\",\n    pages = \"237--253\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.267540"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP12",
+            "aflow": "A2B_hP12_194_cg_f",
+            "strukturbericht": "C10",
+            "mineral": "beta Tridymite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.1995
+                    ],
+                    [
+                        3.8611,
+                        -0.0,
+                        2.3642418780939227e-16
+                    ],
+                    [
+                        -2.3642418780939227e-16,
+                        3.8611,
+                        2.3642418780939227e-16
+                    ]
+                ],
+                "a": 3.1995,
+                "b": 3.8611,
+                "c": 3.8611,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 47.698444225395
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.9305499999999998,
+                        1.93055,
+                        1.5997500000000002
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.30063436612076e-34,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.8611,
+                        1.93055,
+                        3.546362817140884e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.30063436612076e-34,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.93055,
+                        0.0,
+                        1.1821209390469614e-16
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Siegrist and S. M. Zahurak and D. W. Murphy and R. S. Roth\",\n    title = \"  The parent structure of the layered high-temperature superconductors\",\n    journal = \" Nature\",\n    volume = \"334\",\n    year = \"1988\",\n    page_first = \"231\",\n    page_last = \"232\",\n    pages = \"231--232\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.279220"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "ABC2_tP4_123_d_a_f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.177849999999999,
+                        -3.17785,
+                        3.1778499999999994
+                    ],
+                    [
+                        -3.17785,
+                        3.17785,
+                        -3.17785
+                    ],
+                    [
+                        3.17785,
+                        -3.17785,
+                        -3.17785
+                    ]
+                ],
+                "a": 5.504197658832756,
+                "b": 5.504197658832757,
+                "c": 5.504197658832757,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 128.36900443484643
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4119999999999999,
+                        0.4119999999999999,
+                        0.41200000000000003
+                    ],
+                    "xyz": [
+                        -1.309274199999999,
+                        -1.3092742000000002,
+                        -1.3092742000000002
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        8.303625603664833e-18,
+                        0.5,
+                        0.08799999999999998
+                    ],
+                    "xyz": [
+                        -1.3092742,
+                        1.3092742,
+                        -1.8685758
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.08800000000000012,
+                        1.5834664537429464e-16
+                    ],
+                    "xyz": [
+                        -1.8685757999999995,
+                        -1.3092742,
+                        1.3092741999999988
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08800000000000008,
+                        1.1470945046522652e-16,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        1.3092742000000002,
+                        -1.8685758000000006,
+                        -1.3092742000000008
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9306,
+                        0.9306,
+                        0.9306
+                    ],
+                    "xyz": [
+                        -2.957307209999999,
+                        -2.9573072099999997,
+                        -2.95730721
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.4999999999999999,
+                        0.5694000000000001
+                    ],
+                    "xyz": [
+                        -2.957307209999997,
+                        -3.39839279,
+                        -0.2205427900000013
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5693999999999999,
+                        7.456227532889181e-17
+                    ],
+                    "xyz": [
+                        -3.3983927899999986,
+                        0.22054278999999943,
+                        -0.22054279000000016
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5693999999999999,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.398392789999999,
+                        -0.22054278999999966,
+                        -2.9573072100000006
+                    ],
+                    "label": "U"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"N. C. Baenziger and R. E. Rundle and A. I. Snow and A. S. Wilson\",\n    title = \"  Compounds of uranium with the transition metals of the first long period\",\n    journal = \" Acta Crystallographica\",\n    volume = \"3\",\n    year = \"1950\",\n    page_first = \"34\",\n    page_last = \"40\",\n    pages = \"34--40\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.294182"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI16",
+            "aflow": "AB_cI16_199_a_a",
+            "strukturbericht": "B_a",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.8,
+                        0.0,
+                        1.7145055188062944e-16
+                    ],
+                    [
+                        -1.7145055188062944e-16,
+                        2.8,
+                        1.7145055188062944e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.67
+                    ]
+                ],
+                "a": 2.8,
+                "b": 2.8,
+                "c": 3.67,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 28.772799999999997
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.4,
+                        1.4,
+                        1.8350000000000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Revised Unit-Cell Dimensions, Space Group, and Chemical Formula of Some Metallic Materials\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"28\",\n    year = \"1990\",\n    page_first = \"751\",\n    page_last = \"755\",\n    pages = \"751--755\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.303315"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP2",
+            "aflow": "AB_tP2_123_a_d",
+            "strukturbericht": "L1_0",
+            "mineral": "Tetraauricupride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.289,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -3.2385784603451756e-16,
+                        5.289,
+                        3.2385784603451756e-16
+                    ],
+                    [
+                        -2.6444999999999994,
+                        -2.6445,
+                        5.2115
+                    ]
+                ],
+                "a": 5.289,
+                "b": 5.289,
+                "c": 6.414553199561135,
+                "alpha": 114.34723961800955,
+                "beta": 114.34723961800955,
+                "gamma": 90.0,
+                "volume": 145.7840046915
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.75,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -7.524536549397002e-17,
+                        2.6445,
+                        2.60575
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.6445,
+                        2.6445,
+                        1.6192892301725878e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.6445,
+                        0.0,
+                        2.60575
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3824000000000001,
+                        0.375,
+                        0.24999999999999994
+                    ],
+                    "xyz": [
+                        1.3613886000000006,
+                        1.3222500000000001,
+                        1.3028749999999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8675999999999998,
+                        0.8749999999999999,
+                        0.24999999999999978
+                    ],
+                    "xyz": [
+                        3.927611399999999,
+                        3.96675,
+                        1.3028749999999991
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.13240000000000005,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.3222500000000004,
+                        -1.2831113999999997,
+                        3.9086250000000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500000000000006,
+                        0.6176,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.3222499999999995,
+                        1.2831114000000003,
+                        3.9086250000000002
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. R. Hall and J. M. Stewart\",\n    title = \"  The Crystal Structure Refinement of Chalcopyrite, CuFeS$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"29\",\n    year = \"1973\",\n    page_first = \"579\",\n    page_last = \"585\",\n    pages = \"579--585\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.319553"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "ABC2_tI16_122_a_b_d",
+            "strukturbericht": "E1_1",
+            "mineral": "Chalcopyrite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.1587,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -1.5793499999999998,
+                        -2.8841,
+                        -0.0
+                    ],
+                    [
+                        -1.57935,
+                        -0.0,
+                        5.081
+                    ]
+                ],
+                "a": 3.1587,
+                "b": 3.2882182458741998,
+                "c": 5.3207995097071645,
+                "alpha": 81.80358082879168,
+                "beta": 72.73295376261906,
+                "gamma": 61.29462966699074,
+                "volume": 46.28794389027001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8749999999999998,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.343212499999999,
+                        -2.163075,
+                        1.27025
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12499999999999978,
+                        0.25,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -1.974187499999999,
+                        -0.721025,
+                        3.8107499999999996
+                    ],
+                    "label": "Pu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Zachariasen and F. H. Ellinger\",\n    title = \"  Crystal chemical studies of the 5f-series of elements. XXIV. The crystal structure and thermal expansion of $\\gamma$-plutonium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"8\",\n    year = \"1955\",\n    page_first = \"431\",\n    page_last = \"433\",\n    pages = \"431--433\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.332444"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oF8",
+            "aflow": "A_oF8_70_a",
+            "strukturbericht": "None",
+            "mineral": "gamma plutonium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.4540000000000006,
+                        -4.250452681774027,
+                        -0.0
+                    ],
+                    [
+                        2.453999999999999,
+                        -4.250452681774026,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.8336351211826845,
+                        4.18853
+                    ]
+                ],
+                "a": 4.908000000000002,
+                "b": 4.908,
+                "c": 5.057002230659979,
+                "alpha": 60.969985073129514,
+                "beta": 60.969985073129514,
+                "gamma": 59.999999999999986,
+                "volume": 87.37785318740524
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9896000000000001,
+                        0.3427100000000003,
+                        0.6780899999999999
+                    ],
+                    "xyz": [
+                        -1.5874680600000006,
+                        -7.584380251777121,
+                        2.8402003076999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9895999999999999,
+                        0.9896000000000001,
+                        0.6780899999999999
+                    ],
+                    "xyz": [
+                        -1.4515647350776817e-15,
+                        -10.33395558708992,
+                        2.8402003076999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3427100000000001,
+                        0.9895999999999998,
+                        0.6780900000000001
+                    ],
+                    "xyz": [
+                        1.5874680599999977,
+                        -7.584380251777119,
+                        2.8402003077000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.010400000000000187,
+                        0.6572899999999999,
+                        0.3219099999999999
+                    ],
+                    "xyz": [
+                        1.5874680599999984,
+                        -3.7501602329536174,
+                        1.3483296922999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.010400000000000631,
+                        0.010399999999999854,
+                        0.3219099999999999
+                    ],
+                    "xyz": [
+                        -2.0699239211552363e-15,
+                        -1.0005848976408196,
+                        1.3483296922999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6572900000000006,
+                        0.010400000000000187,
+                        0.3219099999999997
+                    ],
+                    "xyz": [
+                        -1.5874680600000015,
+                        -3.7501602329536206,
+                        1.3483296922999988
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7794000000000001,
+                        0.36770000000000025,
+                        0.07350000000000001
+                    ],
+                    "xyz": [
+                        -1.0103118000000006,
+                        -5.083966452669915,
+                        0.30785695500000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7794000000000001,
+                        0.7794000000000001,
+                        0.07350000000000012
+                    ],
+                    "xyz": [
+                        -1.4826827765546115e-15,
+                        -6.83387782175628,
+                        0.3078569550000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36770000000000014,
+                        0.7794000000000002,
+                        0.07349999999999968
+                    ],
+                    "xyz": [
+                        1.010311799999999,
+                        -5.083966452669913,
+                        0.30785695499999866
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22060000000000013,
+                        0.6322999999999999,
+                        0.9265000000000001
+                    ],
+                    "xyz": [
+                        1.010311799999998,
+                        -6.2505740320608245,
+                        3.8806730450000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22060000000000013,
+                        0.2205999999999999,
+                        0.9265000000000001
+                    ],
+                    "xyz": [
+                        -1.2928747850082799e-15,
+                        -4.500662662974458,
+                        3.8806730450000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6323000000000001,
+                        0.2205999999999999,
+                        0.9265000000000002
+                    ],
+                    "xyz": [
+                        -1.0103118000000013,
+                        -6.2505740320608245,
+                        3.880673045000001
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"B. F. Decker and J. S. Kasper\",\n    title = \"  The crystal structure of a simple rhombohedral form of boron\",\n    journal = \" Acta Crystallographica\",\n    volume = \"12\",\n    year = \"1959\",\n    page_first = \"503\",\n    page_last = \"506\",\n    pages = \"503--506\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.356260"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR12",
+            "aflow": "A_hR12_166_2h",
+            "strukturbericht": "None",
+            "mineral": "alpha boron"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.0085000000000015,
+                        -5.210874854570969,
+                        -7.368699790469624e-16
+                    ],
+                    [
+                        -3.008499999999999,
+                        5.210874854570969,
+                        3.684349895234812e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -17.3
+                    ]
+                ],
+                "a": 6.017000000000003,
+                "b": 6.017000000000001,
+                "c": 17.3,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 542.421328199196
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999987,
+                        0.22219999999999984,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -1.002733049999999,
+                        0.5789281963428345,
+                        -11.533391
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999998,
+                        0.8888999999999999,
+                        0.3333366666666666
+                    ],
+                    "xyz": [
+                        -3.008499999999999,
+                        4.0530184618853,
+                        -5.7667243333333325
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7778,
+                        0.8889,
+                        3.3333333333551707e-06
+                    ],
+                    "xyz": [
+                        -5.0142669500000006,
+                        0.578928196342835,
+                        -5.766666666729009e-05
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4443999999999999,
+                        0.8887999999999999,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -4.010932199999999,
+                        2.3157127853713386,
+                        -11.533391
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4444,
+                        0.5556000000000001,
+                        0.3333366666666666
+                    ],
+                    "xyz": [
+                        -3.0085000000000006,
+                        0.5794492838282923,
+                        -5.7667243333333325
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11119999999999985,
+                        0.5555999999999999,
+                        3.3333333333551707e-06
+                    ],
+                    "xyz": [
+                        -2.0060677999999985,
+                        2.3157127853713386,
+                        -5.766666666692169e-05
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999987,
+                        0.22219999999999984,
+                        0.9269000000000001
+                    ],
+                    "xyz": [
+                        -1.002733049999999,
+                        0.5789281963428345,
+                        -16.03537
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999998,
+                        0.8888999999999999,
+                        0.5935666666666667
+                    ],
+                    "xyz": [
+                        -3.008499999999999,
+                        4.0530184618853,
+                        -10.268703333333335
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7778,
+                        0.8889,
+                        0.2602333333333333
+                    ],
+                    "xyz": [
+                        -5.0142669500000006,
+                        0.578928196342835,
+                        -4.502036666666667
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999998,
+                        0.8888999999999999,
+                        0.07309999999999983
+                    ],
+                    "xyz": [
+                        -3.008499999999999,
+                        4.0530184618853,
+                        -1.2646299999999968
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7778,
+                        0.8889,
+                        0.7397666666666667
+                    ],
+                    "xyz": [
+                        -5.0142669500000006,
+                        0.578928196342835,
+                        -12.797963333333334
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11109999999999987,
+                        0.22219999999999984,
+                        0.4064333333333334
+                    ],
+                    "xyz": [
+                        -1.002733049999999,
+                        0.5789281963428345,
+                        -7.031296666666669
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4443999999999999,
+                        0.8887999999999999,
+                        0.9269000000000001
+                    ],
+                    "xyz": [
+                        -4.010932199999999,
+                        2.3157127853713386,
+                        -16.03537
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4444,
+                        0.5556000000000001,
+                        0.5935666666666667
+                    ],
+                    "xyz": [
+                        -3.0085000000000006,
+                        0.5794492838282923,
+                        -10.268703333333335
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11119999999999985,
+                        0.5555999999999999,
+                        0.2602333333333332
+                    ],
+                    "xyz": [
+                        -2.0060677999999985,
+                        2.3157127853713386,
+                        -4.5020366666666645
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4444,
+                        0.5556000000000001,
+                        0.07310000000000005
+                    ],
+                    "xyz": [
+                        -3.0085000000000006,
+                        0.5794492838282923,
+                        -1.264630000000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11119999999999985,
+                        0.5555999999999999,
+                        0.7397666666666667
+                    ],
+                    "xyz": [
+                        -2.0060677999999985,
+                        2.3157127853713386,
+                        -12.797963333333334
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4443999999999999,
+                        0.8887999999999999,
+                        0.4064333333333334
+                    ],
+                    "xyz": [
+                        -4.010932199999999,
+                        2.3157127853713386,
+                        -7.031296666666669
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7777999999999999,
+                        0.5555800000000001,
+                        0.9269000000000001
+                    ],
+                    "xyz": [
+                        -4.0114737300000005,
+                        -1.1579606101827602,
+                        -16.03537
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77778,
+                        0.2222000000000001,
+                        0.5935666666666667
+                    ],
+                    "xyz": [
+                        -3.0084398300000013,
+                        -2.8950578517025387,
+                        -10.268703333333335
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44442000000000004,
+                        0.22222000000000003,
+                        0.2602333333333332
+                    ],
+                    "xyz": [
+                        -2.0055864400000005,
+                        -1.1578563926856695,
+                        -4.5020366666666645
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7777999999999999,
+                        0.22222000000000006,
+                        0.07310000000000005
+                    ],
+                    "xyz": [
+                        -3.008560170000001,
+                        -2.8950578517025387,
+                        -1.2646300000000015
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4444199999999999,
+                        0.22220000000000006,
+                        0.7397666666666667
+                    ],
+                    "xyz": [
+                        -2.0055262700000003,
+                        -1.1579606101827598,
+                        -12.797963333333334
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7777800000000001,
+                        0.5555800000000001,
+                        0.4064333333333334
+                    ],
+                    "xyz": [
+                        -4.011413560000001,
+                        -1.1578563926856693,
+                        -7.031296666666669
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Nora Wooster\",\n    title = \"  The Structure of Chromium Trichloride CrCl$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"363\",\n    page_last = \"374\",\n    pages = \"363--374\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.369384"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP24",
+            "aflow": "A3B_hP24_151_3c_2a",
+            "strukturbericht": "D0_4",
+            "mineral": "Chromium trichloride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.3242571601017617e-16,
+                        -3.7958,
+                        -2.3242571601017617e-16
+                    ],
+                    [
+                        -6.018,
+                        0.0,
+                        -3.6849622186343857e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -14.495
+                    ]
+                ],
+                "a": 3.7958,
+                "b": 6.018,
+                "c": 14.495,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 331.11108817799993
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7478,
+                        0.1724
+                    ],
+                    "xyz": [
+                        -4.5002604,
+                        -2.84685,
+                        -2.4989380000000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.24780000000000002,
+                        0.3276
+                    ],
+                    "xyz": [
+                        -1.4912603999999998,
+                        -2.84685,
+                        -4.748562
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.2522,
+                        0.8276
+                    ],
+                    "xyz": [
+                        -1.5177395999999999,
+                        -0.94895,
+                        -11.996062
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.7522,
+                        0.6724000000000001
+                    ],
+                    "xyz": [
+                        -4.5267396,
+                        -0.94895,
+                        -9.746438000000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.774,
+                        0.93667
+                    ],
+                    "xyz": [
+                        -4.657932,
+                        -2.84685,
+                        -13.57703165
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.27400000000000013,
+                        0.56333
+                    ],
+                    "xyz": [
+                        -1.6489320000000005,
+                        -2.84685,
+                        -8.16546835
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.2260000000000001,
+                        0.06333
+                    ],
+                    "xyz": [
+                        -1.3600680000000005,
+                        -0.94895,
+                        -0.9179683500000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.726,
+                        0.43667
+                    ],
+                    "xyz": [
+                        -4.3690679999999995,
+                        -0.94895,
+                        -6.32953165
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.3779,
+                        0.905
+                    ],
+                    "xyz": [
+                        -2.2742022,
+                        -2.84685,
+                        -13.117975
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8778999999999999,
+                        0.595
+                    ],
+                    "xyz": [
+                        -5.283202199999999,
+                        -2.84685,
+                        -8.624525
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.6221,
+                        0.09500000000000008
+                    ],
+                    "xyz": [
+                        -3.7437978,
+                        -0.94895,
+                        -1.3770250000000015
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.1221000000000001,
+                        0.405
+                    ],
+                    "xyz": [
+                        -0.7347978000000005,
+                        -0.94895,
+                        -5.870475
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.12940000000000007,
+                        0.17559999999999998
+                    ],
+                    "xyz": [
+                        -0.7787292000000002,
+                        -2.84685,
+                        -2.5453219999999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6294,
+                        0.3244
+                    ],
+                    "xyz": [
+                        -3.7877291999999994,
+                        -2.84685,
+                        -4.702178000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.8706,
+                        0.8244
+                    ],
+                    "xyz": [
+                        -5.2392708,
+                        -0.94895,
+                        -11.949678
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.37060000000000004,
+                        0.6756
+                    ],
+                    "xyz": [
+                        -2.2302708,
+                        -0.94895,
+                        -9.792822
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Atsushi Kyono and Mitsuyoshi Kimata\",\n    title = \"  Crystal structures of chalcostibite (CuSbS$_2$) and emplectite (CuBiS$_2$): Structural relationship of stereochemical activity between chalcostibite and emplectite\",\n    journal = \" American Mineralogist\",\n    volume = \"90\",\n    year = \"2005\",\n    page_first = \"162\",\n    page_last = \"165\",\n    pages = \"162--165\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.382935"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "AB2C_oP16_62_c_2c_c",
+            "strukturbericht": "F5_6",
+            "mineral": "Chalcostibite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.429,
+                        0.0,
+                        3.936627135859167e-16
+                    ],
+                    [
+                        -3.936627135859167e-16,
+                        6.429,
+                        3.936627135859167e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.611
+                    ]
+                ],
+                "a": 6.429,
+                "b": 6.429,
+                "c": 6.611,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 273.24612305100004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.9683135679295836e-16,
+                        3.2145,
+                        1.9683135679295836e-16
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.2145,
+                        0.0,
+                        3.3055
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        1.65275
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        4.95825
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.46779,
+                        0.25713,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.00742191,
+                        1.6530887700000003,
+                        2.853739743327027e-16
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5322100000000001,
+                        0.7428699999999999,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.42157809,
+                        4.775911229999999,
+                        5.019514528391306e-16
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7428699999999999,
+                        0.46779,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.775911229999999,
+                        3.00742191,
+                        3.3055000000000003
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25713,
+                        0.5322100000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.65308877,
+                        3.4215780900000006,
+                        3.3055000000000003
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19361,
+                        0.30754,
+                        0.22904
+                    ],
+                    "xyz": [
+                        1.2447186899999998,
+                        1.97717466,
+                        1.51418344
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8063899999999999,
+                        0.6924600000000001,
+                        0.22904
+                    ],
+                    "xyz": [
+                        5.18428131,
+                        4.451825340000001,
+                        1.5141834400000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6924600000000001,
+                        0.19361,
+                        0.72904
+                    ],
+                    "xyz": [
+                        4.451825340000001,
+                        1.24471869,
+                        4.81968344
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.30754,
+                        0.8063899999999999,
+                        0.72904
+                    ],
+                    "xyz": [
+                        1.9771746599999998,
+                        5.18428131,
+                        4.81968344
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8063899999999999,
+                        0.6924600000000001,
+                        0.77096
+                    ],
+                    "xyz": [
+                        5.18428131,
+                        4.451825340000001,
+                        5.096816560000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19361,
+                        0.30754,
+                        0.77096
+                    ],
+                    "xyz": [
+                        1.2447186899999998,
+                        1.97717466,
+                        5.09681656
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.30754,
+                        0.8063899999999999,
+                        0.27096
+                    ],
+                    "xyz": [
+                        1.9771746599999998,
+                        5.18428131,
+                        1.7913165600000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6924600000000001,
+                        0.19361,
+                        0.27096
+                    ],
+                    "xyz": [
+                        4.451825340000001,
+                        1.24471869,
+                        1.79131656
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Nathaniel E. Brese and Philip J. Squattrito and James A. Ibers\",\n    title = \"  Reinvestigation of the structure of PdS\",\n    journal = \" Acta Crystallographica C\",\n    volume = \"41\",\n    year = \"1985\",\n    page_first = \"1829\",\n    page_last = \"1830\",\n    pages = \"1829--1830\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.396332"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP16",
+            "aflow": "AB_tP16_84_cej_k",
+            "strukturbericht": "B34",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.1119034051296104e-16,
+                        3.449,
+                        2.1119034051296104e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        5.138
+                    ],
+                    [
+                        9.174,
+                        -0.0,
+                        5.617454867688908e-16
+                    ]
+                ],
+                "a": 3.449,
+                "b": 5.138,
+                "c": 9.174,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 162.57210538799998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0972,
+                        0.8628000000000001,
+                        0.1289
+                    ],
+                    "xyz": [
+                        1.1825285999999997,
+                        0.33524279999999995,
+                        4.4330664
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4028,
+                        0.1372,
+                        0.6289
+                    ],
+                    "xyz": [
+                        5.7695286,
+                        1.3892571999999999,
+                        0.7049336000000004
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5972,
+                        0.6372,
+                        0.8711
+                    ],
+                    "xyz": [
+                        7.991471399999999,
+                        2.0597427999999995,
+                        3.2739336000000003
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9028000000000002,
+                        0.3628,
+                        0.3711
+                    ],
+                    "xyz": [
+                        3.4044713999999994,
+                        3.1137572000000002,
+                        1.8640664000000005
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9028000000000002,
+                        0.1372,
+                        0.8711
+                    ],
+                    "xyz": [
+                        7.991471399999999,
+                        3.1137572000000002,
+                        0.7049336000000006
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5972,
+                        0.8628,
+                        0.3711
+                    ],
+                    "xyz": [
+                        3.4044713999999994,
+                        2.0597427999999995,
+                        4.4330664
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4028,
+                        0.3628,
+                        0.1289
+                    ],
+                    "xyz": [
+                        1.1825285999999997,
+                        1.3892571999999999,
+                        1.8640664
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0972,
+                        0.6372,
+                        0.6289
+                    ],
+                    "xyz": [
+                        5.7695286,
+                        0.33524279999999995,
+                        3.2739336000000003
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1491,
+                        0.1835,
+                        0.0095
+                    ],
+                    "xyz": [
+                        0.08715299999999997,
+                        0.5142459,
+                        0.942823
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35090000000000005,
+                        0.8165,
+                        0.5095
+                    ],
+                    "xyz": [
+                        4.674153,
+                        1.2102541,
+                        4.195177
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6491000000000001,
+                        0.3165,
+                        0.9905000000000002
+                    ],
+                    "xyz": [
+                        9.086847,
+                        2.2387459000000005,
+                        1.6261770000000009
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8509,
+                        0.6835,
+                        0.49050000000000005
+                    ],
+                    "xyz": [
+                        4.499847,
+                        2.9347540999999997,
+                        3.5118230000000006
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8509,
+                        0.8165000000000001,
+                        0.9905000000000002
+                    ],
+                    "xyz": [
+                        9.086847,
+                        2.9347540999999997,
+                        4.195177000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6491000000000001,
+                        0.1835,
+                        0.49050000000000005
+                    ],
+                    "xyz": [
+                        4.499847,
+                        2.2387459000000005,
+                        0.9428230000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35090000000000005,
+                        0.6835,
+                        0.009500000000000001
+                    ],
+                    "xyz": [
+                        0.08715299999999994,
+                        1.2102541,
+                        3.511823
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1491,
+                        0.3165,
+                        0.5095
+                    ],
+                    "xyz": [
+                        4.674153,
+                        0.5142459,
+                        1.6261770000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.111,
+                        0.5366,
+                        0.23139999999999997
+                    ],
+                    "xyz": [
+                        2.1228635999999996,
+                        0.382839,
+                        2.7570507999999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.389,
+                        0.4634000000000001,
+                        0.7314
+                    ],
+                    "xyz": [
+                        6.7098636,
+                        1.341661,
+                        2.3809492000000008
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6110000000000001,
+                        0.9634,
+                        0.7686
+                    ],
+                    "xyz": [
+                        7.051136399999999,
+                        2.107339,
+                        4.9499492
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.889,
+                        0.036599999999999966,
+                        0.26860000000000006
+                    ],
+                    "xyz": [
+                        2.4641364,
+                        3.0661609999999997,
+                        0.18805080000000016
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.889,
+                        0.46340000000000003,
+                        0.7686
+                    ],
+                    "xyz": [
+                        7.051136399999999,
+                        3.0661609999999997,
+                        2.3809492000000008
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6110000000000001,
+                        0.5366,
+                        0.26860000000000006
+                    ],
+                    "xyz": [
+                        2.4641364,
+                        2.107339,
+                        2.7570508
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.389,
+                        0.036599999999999966,
+                        0.23139999999999997
+                    ],
+                    "xyz": [
+                        2.1228635999999996,
+                        1.341661,
+                        0.18805080000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.111,
+                        0.9634000000000001,
+                        0.7314
+                    ],
+                    "xyz": [
+                        6.7098636,
+                        0.382839,
+                        4.949949200000001
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"E. P. Meagher and G. A. Lager\",\n    title = \"  Polyhedral thermal expansion in the TiO$_2$ polymorphs; refinement of the crystal structures of rutile and brookite at high temperature\",\n    journal = \" Canadian Mineralogist\",\n    volume = \"17\",\n    year = \"1979\",\n    page_first = \"77\",\n    page_last = \"85\",\n    pages = \"77--85\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.410972"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP24",
+            "aflow": "A2B_oP24_61_2c_c",
+            "strukturbericht": "C21",
+            "mineral": "Brookite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.014100000000001,
+                        -3.4885235315244763,
+                        -4.933122236325369e-16
+                    ],
+                    [
+                        -2.014099999999999,
+                        3.4885235315244763,
+                        2.4665611181626843e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.8906
+                    ]
+                ],
+                "a": 4.028200000000001,
+                "b": 4.0282,
+                "c": 4.8906,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 68.72501217686273
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.3333399999999999,
+                        0.352
+                    ],
+                    "xyz": [
+                        -2.0141201410000003,
+                        -1.162829548763054,
+                        -1.7214912000000002
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666700000000001,
+                        0.648
+                    ],
+                    "xyz": [
+                        -2.0141201409999994,
+                        1.1628295487630544,
+                        -3.1691088
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.3333399999999999,
+                        0.851
+                    ],
+                    "xyz": [
+                        -2.0141201410000003,
+                        -1.162829548763054,
+                        -4.1619006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666700000000001,
+                        0.14900000000000013
+                    ],
+                    "xyz": [
+                        -2.0141201409999994,
+                        1.1628295487630544,
+                        -0.7286994000000007
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. J. Bradley and A. Taylor\",\n    title = \"  The crystal structures of Ni$_2$Al$_3$ and NiAl$_3$\",\n    journal = \" Philosophical Magazine\",\n    volume = \"23\",\n    year = \"1937\",\n    page_first = \"1049\",\n    page_last = \"1067\",\n    pages = \"1049--1067\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.421943"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP5",
+            "aflow": "A3B2_hP5_164_ad_d",
+            "strukturbericht": "D5_13",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.12,
+                        -3.12,
+                        0.0
+                    ],
+                    [
+                        -3.12,
+                        0.0,
+                        -3.12
+                    ],
+                    [
+                        0.0,
+                        -3.12,
+                        -3.12
+                    ]
+                ],
+                "a": 4.412346314604057,
+                "b": 4.412346314604057,
+                "c": 4.412346314604057,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 60.742656000000004
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.4999999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.119999999999999,
+                        -3.119999999999999,
+                        -3.1199999999999997
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999996,
+                        0.7499999999999999,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        -4.679999999999998,
+                        -4.679999999999998,
+                        -4.68
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Mg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Nowotny and W. Sibert\",\n    title = {  Tern\\\"{a}re Valenzverbindungen in den Systemen Kupfer(Silber)-Arsen(Antimon,Wismut)-Magnesium},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"33\",\n    year = \"1941\",\n    page_first = \"391\",\n    page_last = \"394\",\n    pages = \"391--394\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.463982"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF12",
+            "aflow": "ABC_cF12_216_b_c_a",
+            "strukturbericht": "C1_b",
+            "mineral": "half-Heusler"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.61,
+                        0.0,
+                        3.435134271608326e-16
+                    ],
+                    [
+                        -3.4718736755827464e-16,
+                        5.67,
+                        3.4718736755827464e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        9.05
+                    ]
+                ],
+                "a": 5.61,
+                "b": 5.67,
+                "c": 9.05,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 287.868735
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.7359368377913732e-16,
+                        2.835,
+                        4.525
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.7359368377913732e-16,
+                        2.835,
+                        1.7359368377913732e-16
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        4.525
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2,
+                        0.26,
+                        0.125
+                    ],
+                    "xyz": [
+                        1.122,
+                        1.4742,
+                        1.1312500000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2,
+                        0.74,
+                        0.875
+                    ],
+                    "xyz": [
+                        1.1219999999999999,
+                        4.1958,
+                        7.918750000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8,
+                        0.26,
+                        0.875
+                    ],
+                    "xyz": [
+                        4.488,
+                        1.4742,
+                        7.918750000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8,
+                        0.74,
+                        0.125
+                    ],
+                    "xyz": [
+                        4.488,
+                        4.1958,
+                        1.1312500000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.8,
+                        0.63
+                    ],
+                    "xyz": [
+                        4.1514,
+                        4.5360000000000005,
+                        5.701500000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74,
+                        0.19999999999999996,
+                        0.37
+                    ],
+                    "xyz": [
+                        4.1514,
+                        1.1339999999999997,
+                        3.3485000000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.8,
+                        0.37
+                    ],
+                    "xyz": [
+                        1.4586,
+                        4.5360000000000005,
+                        3.3485000000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26,
+                        0.19999999999999996,
+                        0.63
+                    ],
+                    "xyz": [
+                        1.4586000000000001,
+                        1.1339999999999997,
+                        5.7015
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {A. Weiss and H. Sch{\\\"a}fer},\n    title = \"  Zur Kenntnis von Aluminiumthiophosphat AlPS$_4$\",\n    journal = \" Naturwissenschaften\",\n    volume = \"47\",\n    year = \"1960\",\n    page_first = \"495\",\n    page_last = \"495\",\n    pages = \"495--495\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.475823"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP12",
+            "aflow": "ABC4_oP12_16_ag_cd_2u",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -5.251
+                    ],
+                    [
+                        -2.6645352591003757e-15,
+                        -9.040727865240353,
+                        1.7503333333333324
+                    ],
+                    [
+                        -7.8294999999999995,
+                        4.520363932620175,
+                        1.7503333333333333
+                    ]
+                ],
+                "a": 5.251,
+                "b": 9.208606143771767,
+                "c": 9.208606143771766,
+                "alpha": 116.4749676116471,
+                "beta": 100.95720880582104,
+                "gamma": 100.95720880582104,
+                "volume": 371.6887731885425
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000001,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.6255000000000006
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9460000000000002,
+                        0.04400000000000015,
+                        0.292
+                    ],
+                    "xyz": [
+                        -2.2862139999999997,
+                        0.9221542422545143,
+                        -4.379334000000002
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9020000000000001,
+                        0.2480000000000001,
+                        0.9560000000000001
+                    ],
+                    "xyz": [
+                        -7.485002000000001,
+                        2.0793674090052794,
+                        -2.629000666666667
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.654,
+                        0.7080000000000002,
+                        0.7520000000000001
+                    ],
+                    "xyz": [
+                        -5.887784000000003,
+                        -3.0015216512597993,
+                        -0.878667333333334
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05400000000000005,
+                        0.956,
+                        0.7080000000000001
+                    ],
+                    "xyz": [
+                        -5.543286000000003,
+                        -5.442518174874692,
+                        2.6290006666666654
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0980000000000002,
+                        0.7520000000000002,
+                        0.04399999999999992
+                    ],
+                    "xyz": [
+                        -0.34449800000000136,
+                        -6.599731341625461,
+                        0.8786673333333318
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.346,
+                        0.29200000000000004,
+                        0.24799999999999994
+                    ],
+                    "xyz": [
+                        -1.9417160000000002,
+                        -1.5188422813603804,
+                        -0.8716660000000004
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24599999999999989,
+                        0.846,
+                        0.40299000000000007
+                    ],
+                    "xyz": [
+                        -3.1552102050000026,
+                        -5.826794312786733,
+                        0.8944028299999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.40000000000000013,
+                        0.5569900000000001,
+                        0.15400000000000003
+                    ],
+                    "xyz": [
+                        -1.2057430000000016,
+                        -4.339458968036718,
+                        -0.8559305033333345
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84301,
+                        0.5970100000000002,
+                        0.4430099999999999
+                    ],
+                    "xyz": [
+                        -3.4685467950000004,
+                        -3.3948385170370807,
+                        -2.6062638366666677
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7540000000000001,
+                        0.15400000000000014,
+                        0.59701
+                    ],
+                    "xyz": [
+                        -4.674289795,
+                        1.3064303801665558,
+                        -2.6447361633333344
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6000000000000001,
+                        0.44301000000000024,
+                        0.8459999999999999
+                    ],
+                    "xyz": [
+                        -6.6237569999999995,
+                        -0.18090496458346275,
+                        -0.894402830000001
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15699000000000007,
+                        0.40298999999999996,
+                        0.55699
+                    ],
+                    "xyz": [
+                        -4.360953205,
+                        -1.1255254155830978,
+                        0.8559305033333323
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44500000000000006,
+                        0.04400000000000004,
+                        0.28900999999999993
+                    ],
+                    "xyz": [
+                        -2.2628037949999995,
+                        0.9086383540959807,
+                        -1.7538164966666672
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.40100000000000025,
+                        0.24501000000000028,
+                        0.9560000000000002
+                    ],
+                    "xyz": [
+                        -7.4850020000000015,
+                        2.106399185322347,
+                        -0.003483163333333985
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15599000000000018,
+                        0.7109900000000001,
+                        0.75499
+                    ],
+                    "xyz": [
+                        -5.911194205000002,
+                        -3.0150375394183326,
+                        1.7468501699999985
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5550000000000002,
+                        0.9560000000000001,
+                        0.71099
+                    ],
+                    "xyz": [
+                        -5.566696205000002,
+                        -5.42900228671616,
+                        0.0034831633333315807
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5990000000000002,
+                        0.75499,
+                        0.044000000000000046
+                    ],
+                    "xyz": [
+                        -0.34449800000000236,
+                        -6.626763117942526,
+                        -1.7468501700000019
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8440100000000001,
+                        0.2890100000000002,
+                        0.2450100000000001
+                    ],
+                    "xyz": [
+                        -1.9183057950000013,
+                        -1.5053263932018468,
+                        -3.4971835033333343
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.748,
+                        0.8460000000000001,
+                        0.4030100000000001
+                    ],
+                    "xyz": [
+                        -3.1553667950000026,
+                        -5.826703905508082,
+                        -1.7415641633333343
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9020000000000001,
+                        0.5570100000000001,
+                        0.15400000000000003
+                    ],
+                    "xyz": [
+                        -1.2057430000000016,
+                        -4.339639782594023,
+                        -3.491897496666668
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34499000000000013,
+                        0.5969900000000001,
+                        0.44299
+                    ],
+                    "xyz": [
+                        -3.4683902050000013,
+                        -3.394748109758428,
+                        0.008769169999998818
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2519999999999999,
+                        0.15400000000000003,
+                        0.5969899999999999
+                    ],
+                    "xyz": [
+                        -4.6741332049999995,
+                        1.3063399728879035,
+                        -0.008769169999999687
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09800000000000009,
+                        0.4429900000000001,
+                        0.8460000000000001
+                    ],
+                    "xyz": [
+                        -6.623757000000001,
+                        -0.1807241500261563,
+                        1.7415641633333327
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6550100000000001,
+                        0.4030100000000001,
+                        0.5570099999999999
+                    ],
+                    "xyz": [
+                        -4.361109795,
+                        -1.1256158228617519,
+                        -1.7591025033333347
+                    ],
+                    "label": "Pd"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Matkovi\\'{c} and K. Schubert\",\n    title = \"  Kristallstruktur vo PdAl.r\",\n    journal = \" Journal of the Less-Common Metals\",\n    volume = \"55\",\n    year = \"1977\",\n    page_first = \"45\",\n    page_last = \"52\",\n    pages = \"45--52\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.506758"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR26",
+            "aflow": "AB_hR26_148_b2f_a2f",
+            "strukturbericht": "None",
+            "mineral": "beta-prime palladium aluminum"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.83
+                    ],
+                    [
+                        2.6440124393591355e-16,
+                        -4.318,
+                        -2.6440124393591355e-16
+                    ],
+                    [
+                        -4.704,
+                        0.0,
+                        -2.880369271594575e-16
+                    ]
+                ],
+                "a": 2.83,
+                "b": 4.318,
+                "c": 4.704,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 57.48259775999999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.195041613449976e-33,
+                        0.75,
+                        0.33333
+                    ],
+                    "xyz": [
+                        -1.5679843199999999,
+                        -3.2384999999999997,
+                        -2.943122818819971e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.75,
+                        0.8333300000000001
+                    ],
+                    "xyz": [
+                        -3.91998432,
+                        -3.2384999999999997,
+                        -1.4150000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.25,
+                        0.16666999999999998
+                    ],
+                    "xyz": [
+                        -0.7840156799999998,
+                        -1.0795,
+                        -1.415
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.25,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -3.13601568,
+                        -1.0795,
+                        -2.83
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.352,
+                        -2.159,
+                        -1.4150000000000005
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Y. Hirotsu and S. Nagakura\",\n    title = \"  Crystal structure and morphology of the carbide precipitated from martensitic high carbon steel during the first stage of tempering\",\n    journal = \" Acta Metallurgica\",\n    volume = \"20\",\n    year = \"1972\",\n    page_first = \"645\",\n    page_last = \"655\",\n    pages = \"645--655\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.516178"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP6",
+            "aflow": "AB2_oP6_58_a_g",
+            "strukturbericht": "None",
+            "mineral": "zeta iron carbide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.046,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.477460474675096e-16,
+                        4.046,
+                        2.477460474675096e-16
+                    ],
+                    [
+                        -2.0229999999999997,
+                        -2.023,
+                        12.723
+                    ]
+                ],
+                "a": 4.046,
+                "b": 4.046,
+                "c": 13.040697335648888,
+                "alpha": 98.92432087982255,
+                "beta": 98.92432087982255,
+                "gamma": 90.0,
+                "volume": 208.27698586800005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12499999999999997,
+                        0.375,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.1102230246251565e-16,
+                        1.0115000000000003,
+                        3.18075
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8749999999999999,
+                        0.6250000000000002,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.023,
+                        1.0115000000000007,
+                        9.542250000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6249999999999999,
+                        0.875,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.0229999999999997,
+                        3.0345000000000004,
+                        3.18075
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37499999999999994,
+                        0.12500000000000022,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        -1.0114999999999992,
+                        9.542250000000001
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28899999999999987,
+                        0.5389999999999999,
+                        0.5779999999999998
+                    ],
+                    "xyz": [
+                        -1.2083134492968388e-16,
+                        1.0114999999999998,
+                        7.353893999999999
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.711,
+                        0.4610000000000003,
+                        0.42200000000000015
+                    ],
+                    "xyz": [
+                        2.0229999999999997,
+                        1.011500000000001,
+                        5.369106000000002
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.461,
+                        0.7110000000000001,
+                        0.9220000000000002
+                    ],
+                    "xyz": [
+                        -1.0121325999534742e-16,
+                        1.0115,
+                        11.730606000000003
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5389999999999998,
+                        0.28900000000000015,
+                        0.07799999999999985
+                    ],
+                    "xyz": [
+                        2.0229999999999997,
+                        1.011500000000001,
+                        0.9923939999999982
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9489999999999998,
+                        0.19900000000000007,
+                        0.8979999999999999
+                    ],
+                    "xyz": [
+                        2.023,
+                        -1.0114999999999996,
+                        11.425253999999999
+                    ],
+                    "label": "Hf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05100000000000006,
+                        0.8010000000000002,
+                        0.10200000000000015
+                    ],
+                    "xyz": [
+                        -2.0653123655733903e-16,
+                        3.0345000000000004,
+                        1.297746000000002
+                    ],
+                    "label": "Hf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8009999999999997,
+                        0.050999999999999934,
+                        0.6019999999999999
+                    ],
+                    "xyz": [
+                        2.0229999999999992,
+                        -1.0115,
+                        7.659245999999999
+                    ],
+                    "label": "Hf"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hf",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1989999999999999,
+                        0.9490000000000001,
+                        0.39799999999999985
+                    ],
+                    "xyz": [
+                        -2.0980239767709468e-16,
+                        3.0345000000000004,
+                        5.0637539999999985
+                    ],
+                    "label": "Hf"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {K. and Schubert', and H. and G. and Meissner', and M. P{\\\"o}tzschke and W. Rossteutscher and E. Stolz},\n    title = \"  Einige Strukturdaten metallischer Phasen (7)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"49\",\n    year = \"1962\",\n    page_first = \"57\",\n    page_last = \"57\",\n    pages = \"57--57\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.536552"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI24",
+            "aflow": "A2B_tI24_141_2e_e",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        9.6,
+                        0.0,
+                        5.878304635907295e-16
+                    ],
+                    [
+                        -5.878304635907295e-16,
+                        9.6,
+                        5.878304635907295e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        9.6
+                    ]
+                ],
+                "a": 9.6,
+                "b": 9.6,
+                "c": 9.6,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 884.736
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.9391523179536476e-16,
+                        4.8,
+                        4.8
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        4.8,
+                        4.8,
+                        5.878304635907295e-16
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.8,
+                        0.0,
+                        4.8
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.345,
+                        0.345,
+                        0.345
+                    ],
+                    "xyz": [
+                        3.312,
+                        3.312,
+                        3.312
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.345,
+                        0.655,
+                        0.655
+                    ],
+                    "xyz": [
+                        3.3119999999999994,
+                        6.288,
+                        6.288
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.655,
+                        0.345,
+                        0.655
+                    ],
+                    "xyz": [
+                        6.288,
+                        3.312,
+                        6.288
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.655,
+                        0.655,
+                        0.345
+                    ],
+                    "xyz": [
+                        6.288,
+                        6.288,
+                        3.3120000000000003
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.655,
+                        0.655,
+                        0.655
+                    ],
+                    "xyz": [
+                        6.288,
+                        6.288,
+                        6.288000000000001
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.655,
+                        0.345,
+                        0.345
+                    ],
+                    "xyz": [
+                        6.288,
+                        3.312,
+                        3.3120000000000003
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.345,
+                        0.655,
+                        0.345
+                    ],
+                    "xyz": [
+                        3.3119999999999994,
+                        6.288,
+                        3.3120000000000003
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.345,
+                        0.345,
+                        0.655
+                    ],
+                    "xyz": [
+                        3.312,
+                        3.312,
+                        6.288
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.225,
+                        0.225
+                    ],
+                    "xyz": [
+                        -1.3226185430791415e-16,
+                        2.16,
+                        2.16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.775,
+                        0.775
+                    ],
+                    "xyz": [
+                        -4.555686092828154e-16,
+                        7.4399999999999995,
+                        7.44
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.225,
+                        0.775
+                    ],
+                    "xyz": [
+                        -1.3226185430791415e-16,
+                        2.16,
+                        7.44
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.775,
+                        0.225
+                    ],
+                    "xyz": [
+                        -4.555686092828154e-16,
+                        7.4399999999999995,
+                        2.1600000000000006
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.225,
+                        0.225,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.16,
+                        2.16,
+                        2.645237086158283e-16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.225,
+                        0.775,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.1599999999999997,
+                        7.4399999999999995,
+                        5.878304635907295e-16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.775,
+                        0.225,
+                        0.0
+                    ],
+                    "xyz": [
+                        7.4399999999999995,
+                        2.16,
+                        5.878304635907295e-16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.775,
+                        0.775,
+                        0.0
+                    ],
+                    "xyz": [
+                        7.439999999999999,
+                        7.4399999999999995,
+                        9.111372185656307e-16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.225,
+                        0.0,
+                        0.225
+                    ],
+                    "xyz": [
+                        2.16,
+                        0.0,
+                        2.16
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.225,
+                        0.0,
+                        0.775
+                    ],
+                    "xyz": [
+                        2.16,
+                        0.0,
+                        7.44
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.775,
+                        0.0,
+                        0.775
+                    ],
+                    "xyz": [
+                        7.4399999999999995,
+                        0.0,
+                        7.44
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.775,
+                        0.0,
+                        0.225
+                    ],
+                    "xyz": [
+                        7.4399999999999995,
+                        0.0,
+                        2.1600000000000006
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.115,
+                        0.115
+                    ],
+                    "xyz": [
+                        4.8,
+                        1.104,
+                        1.1040000000000003
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.885,
+                        0.885
+                    ],
+                    "xyz": [
+                        4.799999999999999,
+                        8.496,
+                        8.496
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.115,
+                        0.885
+                    ],
+                    "xyz": [
+                        4.8,
+                        1.104,
+                        8.496
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.885,
+                        0.115
+                    ],
+                    "xyz": [
+                        4.799999999999999,
+                        8.496,
+                        1.1040000000000008
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.115,
+                        0.115,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.104,
+                        1.104,
+                        4.8
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.115,
+                        0.885,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.1039999999999996,
+                        8.496,
+                        4.800000000000001
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.885,
+                        0.115,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.496,
+                        1.104,
+                        4.800000000000001
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.885,
+                        0.885,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.496,
+                        8.496,
+                        4.800000000000001
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.115,
+                        0.5,
+                        0.115
+                    ],
+                    "xyz": [
+                        1.1039999999999999,
+                        4.8,
+                        1.1040000000000003
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.115,
+                        0.5,
+                        0.885
+                    ],
+                    "xyz": [
+                        1.1039999999999999,
+                        4.8,
+                        8.496
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.885,
+                        0.5,
+                        0.885
+                    ],
+                    "xyz": [
+                        8.496,
+                        4.8,
+                        8.496
+                    ],
+                    "label": "Hg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Hg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.885,
+                        0.5,
+                        0.115
+                    ],
+                    "xyz": [
+                        8.496,
+                        4.8,
+                        1.1040000000000008
+                    ],
+                    "label": "Hg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. Peyronel\",\n    title = \"  Struttura della fase BaHg$_{11}$\",\n    journal = \" Gazzetta Chimica Italiana\",\n    volume = \"82\",\n    year = \"1952\",\n    page_first = \"679\",\n    page_last = \"690\",\n    pages = \"679--690\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.641523"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP36",
+            "aflow": "AB11_cP36_221_c_agij",
+            "strukturbericht": "D2_e",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.807455,
+                        -1.807455,
+                        0.0
+                    ],
+                    [
+                        -1.807455,
+                        0.0,
+                        -1.807455
+                    ],
+                    [
+                        0.0,
+                        -1.807455,
+                        -1.807455
+                    ]
+                ],
+                "a": 2.5561273743790625,
+                "b": 2.5561273743790625,
+                "c": 2.5561273743790625,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 11.809526260523445
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. E. Straumanis and L. S. Yu\",\n    title = \"  Lattice parameters, densities, expansion coefficients and perfection of structure of Cu and of Cu-In $\\alpha$ phase\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"676\",\n    page_last = \"682\",\n    pages = \"676--682\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.673993"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF4",
+            "aflow": "A_cF4_225_a",
+            "strukturbericht": "A1",
+            "mineral": "Copper"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.50566
+                    ],
+                    [
+                        -2.2022250000000008,
+                        -3.8143655896983715,
+                        -5.39389559450456e-16
+                    ],
+                    [
+                        -2.202224999999999,
+                        3.8143655896983715,
+                        2.69694779725228e-16
+                    ]
+                ],
+                "a": 2.50566,
+                "b": 4.404450000000001,
+                "c": 4.40445,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 42.09554533693944
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5520100000000001,
+                        0.44799
+                    ],
+                    "xyz": [
+                        -2.2022250000000003,
+                        -0.39677030864042495,
+                        -1.879245
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.4479900000000001,
+                        0.8959800000000001
+                    ],
+                    "xyz": [
+                        -2.95972433325,
+                        1.7087976405289735,
+                        -0.626415
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.89598,
+                        0.4479899999999999
+                    ],
+                    "xyz": [
+                        -2.95972433325,
+                        -1.708797640528974,
+                        -1.8792450000000003
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.44799,
+                        0.5520100000000001
+                    ],
+                    "xyz": [
+                        -2.202225,
+                        0.39677030864042495,
+                        -0.6264150000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5520100000000001,
+                        0.10401999999999997
+                    ],
+                    "xyz": [
+                        -1.4447256667500006,
+                        -1.708797640528974,
+                        -1.8792450000000003
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.10402000000000011,
+                        0.5520100000000001
+                    ],
+                    "xyz": [
+                        -1.44472566675,
+                        1.7087976405289735,
+                        -0.626415
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter A. Schultz and Kevin Leung and E. B. Stechel\",\n    title = \"  Small rings and amorphous tetrahedral carbon\",\n    journal = \" Physical Review B\",\n    volume = \"59\",\n    year = \"1999\",\n    page_first = \"733\",\n    page_last = \"741\",\n    pages = \"733--741\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.685514"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "A_hP6_194_h",
+            "strukturbericht": "None",
+            "mineral": "Theoretical Carbon Structure"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.87255
+                    ],
+                    [
+                        -2.91034,
+                        -3.936515,
+                        -4.192489529988026e-16
+                    ],
+                    [
+                        -2.9103400000000006,
+                        3.936515,
+                        6.283509645575176e-17
+                    ]
+                ],
+                "a": 2.87255,
+                "b": 4.895531560599421,
+                "c": 4.895531560599421,
+                "alpha": 107.04756488617387,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 65.81929579870602
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -2.91034,
+                        -2.185204794891149e-16,
+                        -2.87255
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -4.3655100000000004,
+                        1.9682575,
+                        -1.4362750000000002
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        9.57746582432268e-18,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.4551700000000003,
+                        1.9682575,
+                        -1.436275
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Gus L. W. Hart\",\n    title = \"  Verifying predictions of the L1$_3$ crystal structure in Cd-Pt and Pd-Pt by exhaustive enumeration\",\n    journal = \" Physical Review B\",\n    volume = \"80\",\n    year = \"2009\",\n    page_first = \"014106\",\n    page_last = \"014106\",\n    pages = \"014106--014106\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.698196"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "AB3_oC8_65_a_bf",
+            "strukturbericht": "L1_3",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.808999999999998,
+                        -5.809,
+                        5.808999999999999
+                    ],
+                    [
+                        -5.809,
+                        5.809,
+                        -5.809
+                    ],
+                    [
+                        5.809,
+                        -5.809,
+                        -5.809
+                    ]
+                ],
+                "a": 10.061483141167606,
+                "b": 10.061483141167608,
+                "c": 10.061483141167608,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 784.0867605159999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3138000000000001,
+                        0.3138000000000001,
+                        3.136749481836957e-16
+                    ],
+                    "xyz": [
+                        -3.6457283999999985,
+                        -1.9134076989502092e-15,
+                        -2.1749570588980306e-15
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6861999999999999,
+                        0.6862,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.163271599999998,
+                        -5.808999999999999,
+                        -5.809000000000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.3138000000000001,
+                        0.3138000000000001
+                    ],
+                    "xyz": [
+                        -5.808999999999998,
+                        -5.809,
+                        2.163271599999998
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.19837238002154e-34,
+                        0.6861999999999999,
+                        0.6861999999999999
+                    ],
+                    "xyz": [
+                        9.126992495112062e-17,
+                        -9.126992495112062e-17,
+                        -7.972271599999999
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3138000000000001,
+                        8.850987692044117e-17,
+                        0.3138000000000002
+                    ],
+                    "xyz": [
+                        7.757032349786641e-16,
+                        -3.645728400000001,
+                        -1.4418370497537582e-15
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6861999999999999,
+                        6.073666464089206e-17,
+                        0.6862000000000001
+                    ],
+                    "xyz": [
+                        2.2693054546607526e-15,
+                        -7.9722716,
+                        -2.2693054546607526e-15
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6592,
+                        0.6592,
+                        0.6592
+                    ],
+                    "xyz": [
+                        -3.8292927999999984,
+                        -3.8292928,
+                        -3.8292928000000006
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        3.838673854214836e-17,
+                        0.3408
+                    ],
+                    "xyz": [
+                        -3.8292927999999984,
+                        -7.7887072,
+                        3.8292927999999993
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.34080000000000005,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.9797071999999982,
+                        -9.6382928,
+                        -1.9797072000000013
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3408,
+                        9.662710792936778e-17,
+                        9.662710792936778e-17
+                    ],
+                    "xyz": [
+                        -1.9797071999999993,
+                        -1.9797072,
+                        1.9797071999999984
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3408,
+                        0.3408000000000001,
+                        0.3408000000000001
+                    ],
+                    "xyz": [
+                        -1.9797071999999993,
+                        -1.9797072,
+                        -1.9797072000000016
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        5.226793004262286e-19,
+                        7.934019579692753e-17,
+                        0.6592
+                    ],
+                    "xyz": [
+                        3.8292927999999997,
+                        -3.8292927999999997,
+                        -3.8292928000000006
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.6764232832014018e-17,
+                        0.6592,
+                        1.0
+                    ],
+                    "xyz": [
+                        1.9797072,
+                        -1.9797072,
+                        -9.6382928
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6592,
+                        3.838673854214836e-17,
+                        6.614231415777727e-17
+                    ],
+                    "xyz": [
+                        -3.829292799999999,
+                        -3.8292928,
+                        3.829292799999999
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3496999999999999,
+                        0.3496999999999999,
+                        0.6994
+                    ],
+                    "xyz": [
+                        1.7407760566356956e-15,
+                        -4.0628146,
+                        -4.0628146
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6503000000000001,
+                        0.6503,
+                        0.3006000000000002
+                    ],
+                    "xyz": [
+                        -5.808999999999999,
+                        -1.7461854000000017,
+                        -1.7461854000000012
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3496999999999999,
+                        0.6503,
+                        1.0108317480902232e-16
+                    ],
+                    "xyz": [
+                        -5.808999999999998,
+                        1.7461853999999997,
+                        -1.7461854000000014
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6503,
+                        0.3496999999999998,
+                        6.994737959592953e-19
+                    ],
+                    "xyz": [
+                        -5.8089999999999975,
+                        -1.7461854000000012,
+                        1.7461854000000008
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6993999999999998,
+                        0.34969999999999996,
+                        0.3497
+                    ],
+                    "xyz": [
+                        -4.062814599999998,
+                        -4.062814599999999,
+                        -1.3144772381679105e-15
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.34969999999999984,
+                        0.6503
+                    ],
+                    "xyz": [
+                        -4.062814599999997,
+                        -7.555185400000001,
+                        -1.7790391382277447e-17
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.6503,
+                        0.3497
+                    ],
+                    "xyz": [
+                        -7.555185399999999,
+                        -4.0628146,
+                        -8.703880283178478e-16
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3006,
+                        0.6503000000000001,
+                        0.6503000000000001
+                    ],
+                    "xyz": [
+                        -1.7461853999999997,
+                        -1.7461854,
+                        -5.809000000000002
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3496999999999999,
+                        0.6994,
+                        0.3497
+                    ],
+                    "xyz": [
+                        -4.062814599999999,
+                        4.618796012323401e-16,
+                        -4.062814600000001
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3496999999999999,
+                        6.650935054414182e-17,
+                        0.6503000000000001
+                    ],
+                    "xyz": [
+                        1.7461854000000014,
+                        -5.809,
+                        -1.7461854000000019
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6503,
+                        0.3006000000000001,
+                        0.6503000000000001
+                    ],
+                    "xyz": [
+                        -1.7461853999999988,
+                        -5.809,
+                        -1.7461854000000019
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6502999999999999,
+                        0.9999999999999999,
+                        0.3497
+                    ],
+                    "xyz": [
+                        -7.555185399999997,
+                        1.7790391382277447e-17,
+                        -4.062814600000001
+                    ],
+                    "label": "Tl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Rolf Stokhuyzen and Chung Chieh and William B. Pearson\",\n    title = \"  Crystal Structure of Sb$_2$Tl$_7$\",\n    journal = \" Canadian Journal of Chemistry\",\n    volume = \"55\",\n    year = \"1977\",\n    page_first = \"1120\",\n    page_last = \"1122\",\n    pages = \"1120--1122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.747840"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI54",
+            "aflow": "A2B7_cI54_229_e_afh",
+            "strukturbericht": "L2_2",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -5.183
+                    ],
+                    [
+                        3.3607982109000812e-16,
+                        -5.4886,
+                        -3.3607982109000812e-16
+                    ],
+                    [
+                        -6.09556,
+                        0.0,
+                        -3.73245402150532e-16
+                    ]
+                ],
+                "a": 5.183,
+                "b": 5.4886,
+                "c": 6.09556,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 173.402917662728
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9904,
+                        0.745
+                    ],
+                    "xyz": [
+                        -4.541192199999999,
+                        -5.43590944,
+                        -3.8872500000000008
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.5095999999999999,
+                        0.745
+                    ],
+                    "xyz": [
+                        -4.541192199999999,
+                        -2.79699056,
+                        -1.2957499999999997
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.49039999999999995,
+                        0.2549999999999999
+                    ],
+                    "xyz": [
+                        -1.5543677999999992,
+                        -2.6916094399999997,
+                        -3.88725
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.009600000000000053,
+                        0.2549999999999999
+                    ],
+                    "xyz": [
+                        -1.5543677999999994,
+                        -0.05269056000000029,
+                        -1.29575
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9372,
+                        0.14069999999999994
+                    ],
+                    "xyz": [
+                        -0.8576452919999993,
+                        -5.14391592,
+                        -3.8872500000000003
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5628,
+                        0.14069999999999994
+                    ],
+                    "xyz": [
+                        -0.8576452919999994,
+                        -3.08898408,
+                        -1.2957500000000002
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.43720000000000003,
+                        0.8593
+                    ],
+                    "xyz": [
+                        -5.237914707999999,
+                        -2.39961592,
+                        -3.8872500000000003
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.06279999999999986,
+                        0.8593
+                    ],
+                    "xyz": [
+                        -5.237914708,
+                        -0.3446840799999992,
+                        -1.2957499999999995
+                    ],
+                    "label": "F"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Berastegui and S. Hull\",\n    title = \"  The Crystal Structures of Thallium(I) Fluoride\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"150\",\n    year = \"2000\",\n    page_first = \"266\",\n    page_last = \"275\",\n    pages = \"266--275\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.759564"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_57_d_d",
+            "strukturbericht": "None",
+            "mineral": "TlF-II"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.692000000000002,
+                        -6.394731581544296,
+                        -9.042791964904057e-16
+                    ],
+                    [
+                        -3.6919999999999984,
+                        6.394731581544296,
+                        4.521395982452028e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -17.553
+                    ]
+                ],
+                "a": 7.384000000000003,
+                "b": 7.384,
+                "c": 17.553,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 828.8298059610546
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -8.7765
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.99
+                    ],
+                    "xyz": [
+                        -3.6920369200000005,
+                        -2.1315558780761603,
+                        -17.377470000000002
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.51
+                    ],
+                    "xyz": [
+                        -3.6920000000000006,
+                        -2.1316198253919754,
+                        -8.95203
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.66666,
+                        0.009999999999999898
+                    ],
+                    "xyz": [
+                        -3.69196308,
+                        2.1315558780761608,
+                        -0.17552999999999822
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "K",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333300000000001,
+                        0.66667,
+                        0.49
+                    ],
+                    "xyz": [
+                        -3.6919999999999997,
+                        2.131619825391975,
+                        -8.60097
+                    ],
+                    "label": "K"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16700000000000015,
+                        0.33399999999999996,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.8496920000000001,
+                        1.0679201741178963,
+                        -13.164750000000002
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16700000000000015,
+                        0.8330000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.6919999999999997,
+                        4.258891233308501,
+                        -13.16475
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.666,
+                        0.833,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.534308,
+                        1.0679201741178972,
+                        -13.164750000000002
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.833,
+                        0.666,
+                        0.25
+                    ],
+                    "xyz": [
+                        -5.534308000000001,
+                        -1.067920174117897,
+                        -4.388250000000001
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.833,
+                        0.16700000000000007,
+                        0.25
+                    ],
+                    "xyz": [
+                        -3.6920000000000015,
+                        -4.258891233308501,
+                        -4.388250000000001
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3340000000000001,
+                        0.16700000000000004,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.8496920000000008,
+                        -1.0679201741178976,
+                        -4.38825
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.705,
+                        0.859
+                    ],
+                    "xyz": [
+                        -5.06420564,
+                        0.24511006152059217,
+                        -15.078027
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.038330000000000086,
+                        0.33333,
+                        0.859
+                    ],
+                    "xyz": [
+                        -1.37216872,
+                        1.886445816555567,
+                        -15.078027
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29500000000000004,
+                        0.96167,
+                        0.859
+                    ],
+                    "xyz": [
+                        -4.639625639999999,
+                        4.263175703468136,
+                        -15.078027
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.96167,
+                        0.641
+                    ],
+                    "xyz": [
+                        -6.01183128,
+                        1.886445816555567,
+                        -11.251473
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29500000000000004,
+                        0.3333299999999999,
+                        0.641
+                    ],
+                    "xyz": [
+                        -2.31979436,
+                        0.24511006152059198,
+                        -11.251473
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.038330000000000086,
+                        0.7049999999999998,
+                        0.641
+                    ],
+                    "xyz": [
+                        -2.744374359999999,
+                        4.263175703468135,
+                        -11.251473
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.29500000000000004,
+                        0.14100000000000001
+                    ],
+                    "xyz": [
+                        -2.3197943600000004,
+                        -0.24511006152059261,
+                        -2.4749730000000008
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9616699999999999,
+                        0.66667,
+                        0.14100000000000001
+                    ],
+                    "xyz": [
+                        -6.01183128,
+                        -1.886445816555567,
+                        -2.4749730000000008
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.705,
+                        0.03832999999999999,
+                        0.14100000000000001
+                    ],
+                    "xyz": [
+                        -2.744374360000001,
+                        -4.263175703468137,
+                        -2.474973000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.03833,
+                        0.359
+                    ],
+                    "xyz": [
+                        -1.3721687200000006,
+                        -1.8864458165555673,
+                        -6.301527
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7049999999999998,
+                        0.6666700000000001,
+                        0.359
+                    ],
+                    "xyz": [
+                        -5.06420564,
+                        -0.24511006152059153,
+                        -6.301527
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96167,
+                        0.29500000000000004,
+                        0.359
+                    ],
+                    "xyz": [
+                        -4.639625640000002,
+                        -4.263175703468137,
+                        -6.301527000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96833,
+                        0.33333,
+                        0.917
+                    ],
+                    "xyz": [
+                        -4.805728720000002,
+                        -4.060654554280628,
+                        -16.096101
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3650000000000001,
+                        0.031670000000000045,
+                        0.917
+                    ],
+                    "xyz": [
+                        -1.4645056400000012,
+                        -2.1315558780761608,
+                        -16.096101
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.6350000000000001,
+                        0.917
+                    ],
+                    "xyz": [
+                        -4.80576564,
+                        -0.20252114918750666,
+                        -16.096101
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96833,
+                        0.635,
+                        0.583
+                    ],
+                    "xyz": [
+                        -5.919494360000001,
+                        -2.1315558780761603,
+                        -10.233399
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.03166999999999996,
+                        0.583
+                    ],
+                    "xyz": [
+                        -2.578271280000001,
+                        -4.060654554280628,
+                        -10.233399
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3650000000000001,
+                        0.3333300000000001,
+                        0.583
+                    ],
+                    "xyz": [
+                        -2.578234360000001,
+                        -0.2025211491875077,
+                        -10.233399
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.031669999999999976,
+                        0.6666699999999999,
+                        0.08300000000000007
+                    ],
+                    "xyz": [
+                        -2.5782712799999983,
+                        4.060654554280627,
+                        -1.456899000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.635,
+                        0.96833,
+                        0.08300000000000007
+                    ],
+                    "xyz": [
+                        -5.91949436,
+                        2.1315558780761608,
+                        -1.4568990000000015
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.365,
+                        0.08300000000000007
+                    ],
+                    "xyz": [
+                        -2.57823436,
+                        0.20252114918750783,
+                        -1.4568990000000015
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03167000000000009,
+                        0.365,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        -1.4645056399999998,
+                        2.13155587807616,
+                        -7.3196010000000005
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.96833,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        -4.805728719999999,
+                        4.060654554280628,
+                        -7.3196010000000005
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.635,
+                        0.66667,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        -4.80576564,
+                        0.20252114918750797,
+                        -7.319601000000001
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. L. Hoard\",\n    title = \"  The Crystal Structure of Potassium Silver Cyanide\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"84\",\n    year = \"1933\",\n    page_first = \"231\",\n    page_last = \"255\",\n    pages = \"231--255\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.780101"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP36",
+            "aflow": "AB2CD2_hP36_163_h_i_bf_i",
+            "strukturbericht": "F5_10",
+            "mineral": "Potassium Silver Cyanide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.577,
+                        0.0,
+                        -2.190280800275041e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -3.9182
+                    ],
+                    [
+                        1.7885000000000004,
+                        -8.171,
+                        -3.90815409777899e-16
+                    ]
+                ],
+                "a": 3.577,
+                "b": 3.9182,
+                "c": 8.364446978133103,
+                "alpha": 90.0,
+                "beta": 102.34640630928904,
+                "gamma": 90.0,
+                "volume": 114.5198448394
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9389099999999999,
+                        0.75,
+                        0.8778199999999999
+                    ],
+                    "xyz": [
+                        -1.7884999999999995,
+                        -7.172667219999999,
+                        -2.938650000000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.06108999999999998,
+                        0.25,
+                        0.12217999999999996
+                    ],
+                    "xyz": [
+                        5.4874043087238514e-17,
+                        -0.9983327799999996,
+                        -0.97955
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05580000000000007,
+                        0.75,
+                        0.11160000000000014
+                    ],
+                    "xyz": [
+                        4.118625440696639e-17,
+                        -0.9118836000000011,
+                        -2.93865
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9441999999999999,
+                        0.25,
+                        0.8883999999999999
+                    ],
+                    "xyz": [
+                        -1.7884999999999993,
+                        -7.259116399999998,
+                        -0.9795500000000006
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8208,
+                        0.75,
+                        0.6416
+                    ],
+                    "xyz": [
+                        -1.7884999999999998,
+                        -5.242513599999999,
+                        -2.938650000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17920000000000003,
+                        0.25,
+                        0.35840000000000005
+                    ],
+                    "xyz": [
+                        1.6506653821579678e-16,
+                        -2.9284864,
+                        -0.9795500000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6690400000000001,
+                        0.75,
+                        0.33808000000000005
+                    ],
+                    "xyz": [
+                        -1.7885,
+                        -2.7624516800000003,
+                        -2.9386500000000004
+                    ],
+                    "label": "Sr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3309599999999999,
+                        0.25,
+                        0.6619199999999996
+                    ],
+                    "xyz": [
+                        -1.1661878573931988e-16,
+                        -5.408548319999997,
+                        -0.9795500000000004
+                    ],
+                    "label": "Sr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Yoshitaka Matsushita and Yasunao Oyama and Masashi Hasegawa and Humihiko Takei\",\n    title = \"  Growth and Structural Refinement of Orthorhombic SrCuO$_2$ Crystals\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"114\",\n    year = \"1994\",\n    page_first = \"289\",\n    page_last = \"293\",\n    pages = \"289--293\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.799475"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC16",
+            "aflow": "AB2C_oC16_63_c_2c_c",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.948
+                    ],
+                    [
+                        4.015499999999999,
+                        3.72,
+                        4.736627657402176e-16
+                    ],
+                    [
+                        -4.0155,
+                        3.72,
+                        -1.8094156457402187e-17
+                    ]
+                ],
+                "a": 3.948,
+                "b": 5.4738140496366885,
+                "c": 5.4738140496366885,
+                "alpha": 94.37532788189078,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 117.94776336
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.25000000000000006,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.00775,
+                        3.7200000000000006,
+                        1.9740000000000002
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ga",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.7500000000000001,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        2.0077499999999997,
+                        3.7200000000000006,
+                        1.9740000000000004
+                    ],
+                    "label": "Ga"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        5.977542002733846e-33,
+                        0.5000000000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        3.7200000000000006,
+                        2.277843046414078e-16
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        8.151259763378225e-33,
+                        0.5,
+                        5.3099699070244045e-17
+                    ],
+                    "xyz": [
+                        2.0077499999999997,
+                        1.8600000000000003,
+                        2.3683138287010883e-16
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.8700196827865094e-33,
+                        6.297232747201827e-18,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.00775,
+                        1.86,
+                        -9.047078228701072e-18
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.22500000000000006,
+                        0.22500000000000006
+                    ],
+                    "xyz": [
+                        -2.0078660956102114e-16,
+                        1.6740000000000006,
+                        1.974
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.7750000000000002,
+                        0.7750000000000001
+                    ],
+                    "xyz": [
+                        -2.4631408024333727e-16,
+                        5.766000000000002,
+                        1.9740000000000004
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {K. Schubert and S. Bhan and W. Burkhardt and R. Gohle and H. G. Meissner and M. P\\\"{o}tzschke and E. Stolz},\n    title = \"  Einige strukturelle Ergebnisse an metallischen Phasen (5)\",\n    journal = \" Naturwissenschaften\",\n    volume = \"47\",\n    year = \"1960\",\n    page_first = \"303\",\n    page_last = \"303\",\n    pages = \"303--303\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.819512"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC16",
+            "aflow": "A3B5_oC16_65_ah_bej",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.819655,
+                        -2.819655,
+                        0.0
+                    ],
+                    [
+                        -2.819655,
+                        0.0,
+                        -2.819655
+                    ],
+                    [
+                        0.0,
+                        -2.819655,
+                        -2.819655
+                    ]
+                ],
+                "a": 3.9875943422131095,
+                "b": 3.9875943422131095,
+                "c": 3.9875943422131095,
+                "alpha": 60.00000000000001,
+                "beta": 60.00000000000001,
+                "gamma": 60.00000000000001,
+                "volume": 44.835076545820876
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.819655,
+                        -2.819655,
+                        -2.819655
+                    ],
+                    "label": "Na"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"David Walker and Pramod K. Verma and Lachlan M. D. Cranswick and Raymond L. Jones and Simon M. Clark and Stephan Buhre\",\n    title = \"  Halite-sylvite thermoelasticity\",\n    journal = \" American Mineralogist\",\n    volume = \"89\",\n    year = \"2004\",\n    page_first = \"204\",\n    page_last = \"210\",\n    pages = \"204--210\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.858115"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF8",
+            "aflow": "AB_cF8_225_a_b",
+            "strukturbericht": "B1",
+            "mineral": "Halite, Rock Salt"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.7780500000000004,
+                        -3.079672938397843,
+                        -0.0
+                    ],
+                    [
+                        1.778049999999999,
+                        -3.0796729383978425,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.0531152922652285,
+                        6.455
+                    ]
+                ],
+                "a": 3.5561000000000007,
+                "b": 3.5561,
+                "c": 6.7736480129493986,
+                "alpha": 74.78183064464116,
+                "beta": 74.78183064464115,
+                "gamma": 59.999999999999986,
+                "volume": 70.69273896340704
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.5,
+                        0.49999999999999956
+                    ],
+                    "xyz": [
+                        -1.3322676295501877e-15,
+                        -4.106230584530457,
+                        3.2274999999999974
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7333000000000002,
+                        0.7333000000000001,
+                        0.8000999999999997
+                    ],
+                    "xyz": [
+                        -1.4581349994102766e-15,
+                        -6.159345876795685,
+                        5.164645499999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26670000000000016,
+                        0.26670000000000016,
+                        0.19989999999999997
+                    ],
+                    "xyz": [
+                        -4.2301579128434255e-16,
+                        -2.0531152922652294,
+                        1.2903544999999998
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. M. R. Engelsman and G. A. Wiegers and F. Jellinek and B. Van Laar\",\n    title = \"  Crystal structures and magnetic structures of some metal(I) chromium(III) sulfides and selenides\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"6\",\n    year = \"1973\",\n    page_first = \"574\",\n    page_last = \"582\",\n    pages = \"574--582\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.877299"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR4",
+            "aflow": "ABC2_hR4_166_a_b_c",
+            "strukturbericht": "F5_1",
+            "mineral": "Caswellsilverite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.3136,
+                        0.0,
+                        -2.028994816827335e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.3763
+                    ],
+                    [
+                        1.6568000000000003,
+                        -5.239,
+                        -2.1934648819528242e-16
+                    ]
+                ],
+                "a": 3.3136,
+                "b": 4.3763,
+                "c": 5.494734501320332,
+                "alpha": 90.0,
+                "beta": 107.54922316462739,
+                "gamma": 90.0,
+                "volume": 75.97235093552
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.89832,
+                        0.91944,
+                        0.79664
+                    ],
+                    "xyz": [
+                        -1.6567999999999998,
+                        -4.17359696,
+                        -4.023745272
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1016800000000001,
+                        0.08056000000000008,
+                        0.20335999999999999
+                    ],
+                    "xyz": [
+                        -3.0314342325254984e-16,
+                        -1.0654030399999999,
+                        -0.3525547280000004
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3983200000000001,
+                        0.58056,
+                        0.79664
+                    ],
+                    "xyz": [
+                        -1.964569378287706e-16,
+                        -4.17359696,
+                        -2.5407047279999997
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.60168,
+                        0.41944000000000015,
+                        0.20335999999999987
+                    ],
+                    "xyz": [
+                        -1.6568000000000003,
+                        -1.0654030399999994,
+                        -1.8355952720000006
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Allan Brown and Stig Rundqvist\",\n    title = \"  Refinement of the crystal structure of black phosphorus\",\n    journal = \" Acta Crystallographica\",\n    volume = \"19\",\n    year = \"1965\",\n    page_first = \"684\",\n    page_last = \"685\",\n    pages = \"684--685\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.887813"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "A_oC8_64_f",
+            "strukturbericht": "A17",
+            "mineral": "black P"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2540000000000007,
+                        -2.1719917126913724,
+                        -3.071414172261562e-16
+                    ],
+                    [
+                        -1.2539999999999993,
+                        2.1719917126913724,
+                        1.535707086130781e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.183
+                    ]
+                ],
+                "a": 2.5080000000000005,
+                "b": 2.508,
+                "c": 4.183,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 22.78628686614353
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.94005
+                    ],
+                    "xyz": [
+                        -1.2540125400000002,
+                        -0.723989997591415,
+                        -3.9322291500000004
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.44005000000000005
+                    ],
+                    "xyz": [
+                        -1.2540125399999995,
+                        0.7239899975914149,
+                        -1.84072915
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.05994999999999995
+                    ],
+                    "xyz": [
+                        -1.2540125399999995,
+                        0.7239899975914149,
+                        -0.25077084999999977
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.55995
+                    ],
+                    "xyz": [
+                        -1.2540000000000002,
+                        -0.724011717508542,
+                        -2.34227085
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Akira Yoshiasa and Yu Murai and Osamu Ohtaka and Tomoo Katsura\",\n    title = \"  Detailed Structures of Hexagonal Diamond (lonsdaleite) and Wurtzite-type BN\",\n    journal = \" Japanese Journal of Applied Physics\",\n    volume = \"42\",\n    year = \"2003\",\n    page_first = \"1694\",\n    page_last = \"1704\",\n    pages = \"1694--1704\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.897195"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "A_hP4_194_f",
+            "strukturbericht": "None",
+            "mineral": "Lonsdaleite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.120000000000001,
+                        -3.6719477120460207,
+                        -5.192502428384778e-16
+                    ],
+                    [
+                        -2.119999999999999,
+                        3.6719477120460207,
+                        2.596251214192389e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.84
+                    ]
+                ],
+                "a": 4.240000000000001,
+                "b": 4.24,
+                "c": 6.84,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 106.49235876567387
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.748
+                    ],
+                    "xyz": [
+                        -2.1200212000000005,
+                        -1.2239703308563006,
+                        -5.11632
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.2520000000000001
+                    ],
+                    "xyz": [
+                        -2.1200211999999996,
+                        1.2239703308562997,
+                        -1.7236800000000008
+                    ],
+                    "label": "I"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Richard M. Bozorth\",\n    title = \"  The Crystal Structure of Cadmium Iodide\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"44\",\n    year = \"1922\",\n    page_first = \"2232\",\n    page_last = \"2236\",\n    pages = \"2232--2236\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.908604"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP3",
+            "aflow": "AB2_hP3_164_a_d",
+            "strukturbericht": "C6",
+            "mineral": "trigonal omega"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.65,
+                        0.0,
+                        3.459627207591273e-16
+                    ],
+                    [
+                        -3.459627207591273e-16,
+                        5.65,
+                        3.459627207591273e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.65
+                    ]
+                ],
+                "a": 5.65,
+                "b": 5.65,
+                "c": 5.65,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 180.36212500000002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0699,
+                        0.0699,
+                        0.0699
+                    ],
+                    "xyz": [
+                        0.39493500000000004,
+                        0.39493500000000004,
+                        0.3949350000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5699,
+                        0.4301,
+                        0.9301
+                    ],
+                    "xyz": [
+                        3.219935,
+                        2.430065,
+                        5.255065000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9301,
+                        0.5699,
+                        0.4301
+                    ],
+                    "xyz": [
+                        5.255065000000001,
+                        3.219935,
+                        2.4300650000000004
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4301,
+                        0.9301,
+                        0.5699
+                    ],
+                    "xyz": [
+                        2.4300649999999995,
+                        5.255065000000001,
+                        3.2199350000000004
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9621999999999999,
+                        0.9621999999999999,
+                        0.9621999999999999
+                    ],
+                    "xyz": [
+                        5.43643,
+                        5.43643,
+                        5.4364300000000005
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4622,
+                        0.5378000000000001,
+                        0.0378
+                    ],
+                    "xyz": [
+                        2.6114300000000004,
+                        3.0385700000000004,
+                        0.21357000000000037
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0378,
+                        0.4622,
+                        0.5378000000000001
+                    ],
+                    "xyz": [
+                        0.21356999999999984,
+                        2.6114300000000004,
+                        3.038570000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5378000000000001,
+                        0.0378,
+                        0.4622
+                    ],
+                    "xyz": [
+                        3.0385700000000004,
+                        0.21357,
+                        2.6114300000000004
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Sam J. La Placa and Walter C Hamilton\",\n    title = \"  Refinement of the crystal structure of $\\alpha$-N$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"28\",\n    year = \"1972\",\n    page_first = \"984\",\n    page_last = \"985\",\n    pages = \"984--985\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.918517"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "A_cP8_198_2a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.1540000000000012,
+                        -5.4628882470722395,
+                        -7.725072009021504e-16
+                    ],
+                    [
+                        -3.1539999999999986,
+                        5.4628882470722395,
+                        3.862536004510752e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.56
+                    ]
+                ],
+                "a": 6.308000000000001,
+                "b": 6.308,
+                "c": 6.56,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 226.05693785020782
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33399999999999996,
+                        0.33399999999999996,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.1068719999999996,
+                        -2.1297113521578322e-17,
+                        -4.92
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.666,
+                        0.75
+                    ],
+                    "xyz": [
+                        -5.254564,
+                        -1.8246046745221278,
+                        -4.92
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.666,
+                        6.9341348290584184e-18,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.1005640000000008,
+                        -3.6382835725501117,
+                        -4.92
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.666,
+                        0.666,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.201128,
+                        2.1297113521578322e-17,
+                        -1.6400000000000001
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        6.216846129783718e-18,
+                        0.334,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.0534359999999996,
+                        1.824604674522128,
+                        -1.6399999999999997
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ho",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33399999999999996,
+                        6.3003206152291e-17,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.0534360000000005,
+                        -1.8246046745221274,
+                        -1.6400000000000008
+                    ],
+                    "label": "Ho"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -4.92
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.64
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.833
+                    ],
+                    "xyz": [
+                        -3.15403154,
+                        -1.8209445393965895,
+                        -5.46448
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.667
+                    ],
+                    "xyz": [
+                        -3.1540315399999996,
+                        1.8209445393965904,
+                        -4.37552
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.66666,
+                        0.16700000000000004
+                    ],
+                    "xyz": [
+                        -3.1539684599999998,
+                        1.8209445393965897,
+                        -1.0955200000000003
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66666,
+                        0.33333000000000007,
+                        0.33299999999999996
+                    ],
+                    "xyz": [
+                        -3.1539684600000006,
+                        -1.8209445393965895,
+                        -2.18448
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.644,
+                        0.672,
+                        0.904
+                    ],
+                    "xyz": [
+                        -4.150664,
+                        0.15296087091802266,
+                        -5.93024
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.028000000000000025,
+                        0.356,
+                        0.904
+                    ],
+                    "xyz": [
+                        -1.2111359999999995,
+                        1.7918273450396944,
+                        -5.9302399999999995
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32799999999999985,
+                        0.972,
+                        0.904
+                    ],
+                    "xyz": [
+                        -4.100199999999998,
+                        3.518100031114523,
+                        -5.9302399999999995
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.672,
+                        0.644,
+                        0.596
+                    ],
+                    "xyz": [
+                        -4.150664,
+                        -0.15296087091802296,
+                        -3.90976
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.972,
+                        0.328,
+                        0.5960000000000001
+                    ],
+                    "xyz": [
+                        -4.100200000000001,
+                        -3.5181000311145216,
+                        -3.909760000000001
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.356,
+                        0.028000000000000105,
+                        0.596
+                    ],
+                    "xyz": [
+                        -1.2111360000000009,
+                        -1.791827345039694,
+                        -3.90976
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.356,
+                        0.328,
+                        0.09600000000000009
+                    ],
+                    "xyz": [
+                        -2.157336,
+                        -0.15296087091802257,
+                        -0.6297600000000007
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.972,
+                        0.6440000000000001,
+                        0.09599999999999997
+                    ],
+                    "xyz": [
+                        -5.096864000000001,
+                        -1.7918273450396933,
+                        -0.6297600000000003
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.672,
+                        0.02800000000000004,
+                        0.09599999999999997
+                    ],
+                    "xyz": [
+                        -2.207800000000001,
+                        -3.5181000311145225,
+                        -0.6297600000000003
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32799999999999996,
+                        0.356,
+                        0.404
+                    ],
+                    "xyz": [
+                        -2.157336,
+                        0.15296087091802274,
+                        -2.65024
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.028000000000000025,
+                        0.6720000000000002,
+                        0.404
+                    ],
+                    "xyz": [
+                        -2.2077999999999998,
+                        3.518100031114523,
+                        -2.6502399999999997
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.644,
+                        0.972,
+                        0.404
+                    ],
+                    "xyz": [
+                        -5.096863999999999,
+                        1.7918273450396942,
+                        -2.65024
+                    ],
+                    "label": "H"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Mansmann and W. E. Wallace\",\n    title = \"  The Structure of HoD$_3$\",\n    journal = \" Le Journal de Physique\",\n    volume = \"25\",\n    year = \"1964\",\n    page_first = \"454\",\n    page_last = \"459\",\n    pages = \"454--459\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.931634"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP24",
+            "aflow": "A3B_hP24_165_adg_f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -3.45
+                    ],
+                    [
+                        -2.925000000000001,
+                        -5.066248612138967,
+                        -7.164183775012015e-16
+                    ],
+                    [
+                        -2.9249999999999985,
+                        5.066248612138967,
+                        3.5820918875060077e-16
+                    ]
+                ],
+                "a": 3.45,
+                "b": 5.8500000000000005,
+                "c": 5.85,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 102.24956261449469
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.74,
+                        0.74
+                    ],
+                    "xyz": [
+                        -4.329,
+                        7.934765189664213e-17,
+                        -3.45
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        7.868473091937868e-33,
+                        1.0,
+                        0.26
+                    ],
+                    "xyz": [
+                        -3.6855000000000007,
+                        -3.7490239729828354,
+                        -6.232839884260453e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.26,
+                        1.2577784160937328e-17
+                    ],
+                    "xyz": [
+                        -0.7605000000000003,
+                        -1.3172246391561315,
+                        -3.45
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4,
+                        0.4
+                    ],
+                    "xyz": [
+                        -2.34,
+                        2.3675475183425985e-17,
+                        -1.725
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.6
+                    ],
+                    "xyz": [
+                        -4.680000000000001,
+                        -2.026499444855587,
+                        -1.7250000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6000000000000001,
+                        4.320212222561575e-17
+                    ],
+                    "xyz": [
+                        -1.7550000000000012,
+                        -3.0397491672833805,
+                        -1.7250000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.725
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12499999999999989,
+                        0.66667,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -2.92502925,
+                        -1.6887326498842816,
+                        -0.43125
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.33333999999999997,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -2.9250292499999992,
+                        1.688732649884282,
+                        -3.0187500000000003
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Sterling B. Hendricks and Peter R. Kosting\",\n    title = \"  The Crystal Structure of Fe$_2$P, Fe$_2$N, Fe$_3$N and FeB\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"511\",\n    page_last = \"533\",\n    pages = \"511--533\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.942816"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "A2B_hP9_150_ef_bd",
+            "strukturbericht": "C22",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.1485650000000005,
+                        1.8178248503110348,
+                        3.91122
+                    ],
+                    [
+                        -3.1485649999999996,
+                        1.8178248503110344,
+                        3.91122
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -3.635649700622069,
+                        3.9112199999999997
+                    ]
+                ],
+                "a": 5.339999123036757,
+                "b": 5.3399991230367565,
+                "c": 5.339999123036757,
+                "alpha": 72.25995340837045,
+                "beta": 72.25995340837048,
+                "gamma": 72.25995340837045,
+                "volume": 134.3161376683696
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11545999999999994,
+                        0.11545999999999994,
+                        0.11545999999999994
+                    ],
+                    "xyz": [
+                        -1.3057054792930924e-17,
+                        1.6791333873686904e-17,
+                        1.3547683835999993
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8845399999999999,
+                        0.8845399999999999,
+                        0.8845399999999999
+                    ],
+                    "xyz": [
+                        -1.9606254184623134e-16,
+                        -1.3803537495719248e-16,
+                        10.378891616399999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10705999999999978,
+                        0.8128899999999998,
+                        0.19519000000000009
+                    ],
+                    "xyz": [
+                        -2.22235163395,
+                        0.9626655059792133,
+                        4.361557870799999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19518999999999995,
+                        0.10705999999999992,
+                        0.81289
+                    ],
+                    "xyz": [
+                        0.27748303344999947,
+                        -2.405945724132164,
+                        4.3615578708
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8128899999999999,
+                        0.19518999999999997,
+                        0.10706000000000006
+                    ],
+                    "xyz": [
+                        1.9448686005000004,
+                        1.4432802181529487,
+                        4.3615578708
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8929400000000002,
+                        0.18711000000000008,
+                        0.80481
+                    ],
+                    "xyz": [
+                        2.22235163395,
+                        -0.9626655059792139,
+                        7.372102129200001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8048099999999999,
+                        0.8929400000000001,
+                        0.18711000000000008
+                    ],
+                    "xyz": [
+                        -0.27748303344999975,
+                        2.405945724132163,
+                        7.3721021292
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18711000000000003,
+                        0.80481,
+                        0.89294
+                    ],
+                    "xyz": [
+                        -1.9448686005000004,
+                        -1.443280218152949,
+                        7.3721021292
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20999999999999996,
+                        0.20999999999999996,
+                        0.20999999999999996
+                    ],
+                    "xyz": [
+                        5.278089076909982e-18,
+                        -3.958967551575408e-17,
+                        2.4640685999999996
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7900000000000001,
+                        0.7900000000000001,
+                        0.7900000000000001
+                    ],
+                    "xyz": [
+                        -1.3279441990476933e-16,
+                        -2.530262227319481e-16,
+                        9.269591400000001
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18479999999999988,
+                        0.6753999999999999,
+                        0.3468000000000001
+                    ],
+                    "xyz": [
+                        -1.544685989,
+                        0.30284962006181737,
+                        4.72084254
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3468,
+                        0.18480000000000005,
+                        0.6754
+                    ],
+                    "xyz": [
+                        0.5100675299999995,
+                        -1.4891621173747995,
+                        4.72084254
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6753999999999998,
+                        0.34679999999999994,
+                        0.18480000000000005
+                    ],
+                    "xyz": [
+                        1.0346184589999996,
+                        1.1863124973129804,
+                        4.72084254
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8152,
+                        0.32459999999999994,
+                        0.6532000000000001
+                    ],
+                    "xyz": [
+                        1.5446859890000002,
+                        -0.3028496200618188,
+                        7.012817460000001
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6531999999999999,
+                        0.8152,
+                        0.32460000000000017
+                    ],
+                    "xyz": [
+                        -0.5100675300000003,
+                        1.489162117374799,
+                        7.012817460000001
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3246,
+                        0.6531999999999999,
+                        0.8151999999999999
+                    ],
+                    "xyz": [
+                        -1.034618459,
+                        -1.1863124973129813,
+                        7.012817459999999
+                    ],
+                    "label": "H"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Everly B. Fleischer\",\n    title = \"  X-Ray Structure Determination of Cubane\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"86\",\n    year = \"1964\",\n    page_first = \"3889\",\n    page_last = \"3890\",\n    pages = \"3889--3890\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.965747"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR16",
+            "aflow": "AB_hR16_148_cf_cf",
+            "strukturbericht": "None",
+            "mineral": "Cubane"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.11,
+                        0.0,
+                        2.516649172247811e-16
+                    ],
+                    [
+                        -2.516649172247811e-16,
+                        4.11,
+                        2.516649172247811e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        7.246
+                    ]
+                ],
+                "a": 4.11,
+                "b": 4.11,
+                "c": 7.246,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 122.40015660000003
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.2058
+                    ],
+                    "xyz": [
+                        1.0275,
+                        1.0275,
+                        1.4912268000000002
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.7942
+                    ],
+                    "xyz": [
+                        3.0825000000000005,
+                        3.0825000000000005,
+                        5.754773200000001
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.6497
+                    ],
+                    "xyz": [
+                        1.0275,
+                        1.0275,
+                        4.707726200000001
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.35029999999999994
+                    ],
+                    "xyz": [
+                        3.0825000000000005,
+                        3.0825000000000005,
+                        2.5382738000000002
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.0825000000000005,
+                        1.0275,
+                        2.516649172247811e-16
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.0274999999999999,
+                        3.0825000000000005,
+                        2.516649172247811e-16
+                    ],
+                    "label": "F"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"N. Pasero and N. Perchiazzi\",\n    title = \"  Crystal structure refinement of matlockite\",\n    journal = \" Mineralogical Magazine\",\n    volume = \"60\",\n    year = \"1996\",\n    page_first = \"833\",\n    page_last = \"836\",\n    pages = \"833--836\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.978465"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP6",
+            "aflow": "ABC_tP6_129_c_a_c",
+            "strukturbericht": "E0_1",
+            "mineral": "Matlockite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2350000000000005,
+                        -2.139082747347564,
+                        -3.024877593893963e-16
+                    ],
+                    [
+                        -1.2349999999999997,
+                        2.139082747347564,
+                        1.5124387969469814e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.8
+                    ]
+                ],
+                "a": 2.4700000000000006,
+                "b": 2.47,
+                "c": 6.8,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 35.928033824449685
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.4
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.3333399999999999,
+                        0.92857
+                    ],
+                    "xyz": [
+                        -1.23501235,
+                        -0.7130204521733635,
+                        -6.314276
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.42857
+                    ],
+                    "xyz": [
+                        -1.2350123499999996,
+                        0.7130204521733633,
+                        -2.914276
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. W. Hull\",\n    title = \"  A New Method of X-Ray Crystal Analysis\",\n    journal = \" Physical Review\",\n    volume = \"10\",\n    year = \"1917\",\n    page_first = \"661\",\n    page_last = \"696\",\n    pages = \"661--696\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.988282"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "A_hP4_186_ab",
+            "strukturbericht": "None",
+            "mineral": "graphite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.7763967583469646e-16,
+                        -4.5342,
+                        -2.7763967583469646e-16
+                    ],
+                    [
+                        -7.6204,
+                        0.0,
+                        -4.666149234111245e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -9.0452
+                    ]
+                ],
+                "a": 4.5342,
+                "b": 7.6204,
+                "c": 9.0452,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 312.533528399136
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7623,
+                        0.9041
+                    ],
+                    "xyz": [
+                        -5.80903092,
+                        -3.40065,
+                        -8.17776532
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.26229999999999987,
+                        0.5959
+                    ],
+                    "xyz": [
+                        -1.9988309199999987,
+                        -3.40065,
+                        -5.39003468
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.23770000000000002,
+                        0.09589999999999987
+                    ],
+                    "xyz": [
+                        -1.8113690800000002,
+                        -1.13355,
+                        -0.867434679999999
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.7377,
+                        0.4041
+                    ],
+                    "xyz": [
+                        -5.62156908,
+                        -1.13355,
+                        -3.6551653200000005
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.875,
+                        0.5783
+                    ],
+                    "xyz": [
+                        -6.66785,
+                        -3.40065,
+                        -5.23083916
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.3749999999999999,
+                        0.9217
+                    ],
+                    "xyz": [
+                        -2.857649999999999,
+                        -3.40065,
+                        -8.33696084
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.125,
+                        0.42169999999999996
+                    ],
+                    "xyz": [
+                        -0.9525499999999999,
+                        -1.13355,
+                        -3.8143608399999995
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.625,
+                        0.07830000000000004
+                    ],
+                    "xyz": [
+                        -4.76275,
+                        -1.13355,
+                        -0.7082391600000006
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9798,
+                        0.16300000000000003
+                    ],
+                    "xyz": [
+                        -7.4664679199999995,
+                        -3.40065,
+                        -1.4743676000000008
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.4798,
+                        0.33699999999999997
+                    ],
+                    "xyz": [
+                        -3.65626792,
+                        -3.40065,
+                        -3.0482324
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.020199999999999885,
+                        0.837
+                    ],
+                    "xyz": [
+                        -0.15393207999999906,
+                        -1.13355,
+                        -7.5708324
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5202,
+                        0.663
+                    ],
+                    "xyz": [
+                        -3.9641320799999997,
+                        -1.13355,
+                        -5.9969676000000005
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Ronald L. Sass and E. B. Brackett and T. E. Brackett\",\n    title = \"  The Crystal Structure of Lead Chloride\",\n    journal = \" Journal of Physical Chemistry\",\n    volume = \"67\",\n    year = \"1963\",\n    page_first = \"2863\",\n    page_last = \"2864\",\n    pages = \"2863--2864\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:12.999213"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP12",
+            "aflow": "A2B_oP12_62_2c_c",
+            "strukturbericht": "C23",
+            "mineral": "Cotunnite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.5440000000000014,
+                        -4.406337254455225,
+                        -6.231002914061733e-16
+                    ],
+                    [
+                        -2.5439999999999987,
+                        4.406337254455225,
+                        3.1155014570308666e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -8.982
+                    ]
+                ],
+                "a": 5.088000000000001,
+                "b": 5.088,
+                "c": 8.982,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 201.3714455649016
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.7364999999999995
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.2455
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.08299999999999996
+                    ],
+                    "xyz": [
+                        -2.5440254400000004,
+                        -1.4687643970275603,
+                        -0.7455059999999999
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.583
+                    ],
+                    "xyz": [
+                        -2.5440254399999995,
+                        1.4687643970275601,
+                        -5.236505999999999
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.917
+                    ],
+                    "xyz": [
+                        -2.5440254399999995,
+                        1.4687643970275601,
+                        -8.236494
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.41700000000000004
+                    ],
+                    "xyz": [
+                        -2.5440000000000005,
+                        -1.4688084604001046,
+                        -3.7454940000000003
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.5440254400000004,
+                        -1.4687643970275603,
+                        -6.7364999999999995
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.5440254399999995,
+                        1.4687643970275601,
+                        -2.2455
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. Brauer and E. Zintl\",\n    title = \"  Konstitution von Phosphiden, Arseniden, Antimoniden und Wismutiden des Lithiums, Natriums und Kaliums\",\n    journal = { Zeitschrift f\\\"{u}r Physikalische Chemie},\n    volume = \"37B\",\n    year = \"1937\",\n    page_first = \"323\",\n    page_last = \"352\",\n    pages = \"323--352\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.013826"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "AB3_hP8_194_c_bf",
+            "strukturbericht": "D0_18",
+            "mineral": "Sodium arsenide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        4.1681
+                    ],
+                    [
+                        6.871,
+                        -0.0,
+                        4.207274078470732e-16
+                    ],
+                    [
+                        -4.207274078470732e-16,
+                        6.871,
+                        4.207274078470732e-16
+                    ]
+                ],
+                "a": 4.1681,
+                "b": 6.871,
+                "c": 6.871,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 196.77867275210002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.9752907079600676e-33,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        3.4355,
+                        3.4355,
+                        4.2072740784707327e-16
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20600000000000002,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        6.871,
+                        3.4355,
+                        0.8586286000000007
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7940000000000002,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.4355,
+                        0.0,
+                        3.3094714000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.476,
+                        0.1797,
+                        0.6797
+                    ],
+                    "xyz": [
+                        1.2347187,
+                        4.6702187,
+                        1.9840156
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.524,
+                        0.6797,
+                        0.8202999999999999
+                    ],
+                    "xyz": [
+                        4.6702187,
+                        5.636281299999999,
+                        2.184084400000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.524,
+                        0.32030000000000003,
+                        0.17969999999999997
+                    ],
+                    "xyz": [
+                        2.2007813000000005,
+                        1.2347187,
+                        2.1840844
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.47600000000000003,
+                        0.8202999999999999,
+                        0.32030000000000003
+                    ],
+                    "xyz": [
+                        5.636281299999999,
+                        2.2007813000000005,
+                        1.9840156000000009
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. Yamaoka and J. T. Lemley and J. M. Jenks and H. Steinfink\",\n    title = \"  Structural chemistry of the polysulfides dibarium trisulfide and monobarium trisulfide\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"14\",\n    year = \"1975\",\n    page_first = \"129\",\n    page_last = \"131\",\n    pages = \"129--131\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.023532"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP8",
+            "aflow": "AB3_tP8_113_a_ce",
+            "strukturbericht": "D0_17",
+            "mineral": "Barium trisulfide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        7.201173225251978e-16,
+                        4.478,
+                        2.7419841832909236e-16
+                    ],
+                    [
+                        5.088628564071664,
+                        -0.0,
+                        7.258167363713305
+                    ],
+                    [
+                        5.088628564071664,
+                        -0.0,
+                        -7.362632636286694
+                    ]
+                ],
+                "a": 4.478,
+                "b": 8.864261624227874,
+                "c": 8.950000000000001,
+                "alpha": 110.31608686196554,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 333.1623962418946
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5182,
+                        0.24999999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        5.088628564071664,
+                        2.3204995999999998,
+                        -3.7074326362866943
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ag",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.48180000000000006,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        5.088628564071664,
+                        2.1575004,
+                        3.6029673637133053
+                    ],
+                    "label": "Ag"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0278,
+                        0.0003000000000000455,
+                        0.2983
+                    ],
+                    "xyz": [
+                        1.5194644892317992,
+                        0.12448839999999999,
+                        -2.1940958651952065
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0278,
+                        0.4997,
+                        0.2017000000000001
+                    ],
+                    "xyz": [
+                        3.5691640748398656,
+                        0.12448839999999999,
+                        2.1418632289085116
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9722,
+                        0.9997,
+                        0.7017000000000001
+                    ],
+                    "xyz": [
+                        8.65779263891153,
+                        4.353511599999999,
+                        2.089630592621818
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9722,
+                        0.5003,
+                        0.7983
+                    ],
+                    "xyz": [
+                        6.608093053303463,
+                        4.353511599999999,
+                        -2.2463285014819014
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4045,
+                        0.23660000000000003,
+                        0.04550000000000002
+                    ],
+                    "xyz": [
+                        1.435502117924617,
+                        1.811351,
+                        1.3822826133035238
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4045,
+                        0.2634,
+                        0.45450000000000007
+                    ],
+                    "xyz": [
+                        3.6531264461470485,
+                        1.811351,
+                        -1.4345152495902183
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5955,
+                        0.7634,
+                        0.9545
+                    ],
+                    "xyz": [
+                        8.741755010218712,
+                        2.666649,
+                        -1.4867478858769125
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5955,
+                        0.7366,
+                        0.5455000000000001
+                    ],
+                    "xyz": [
+                        6.524130681996281,
+                        2.666649,
+                        1.3300499770168281
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        5.088628564071664,
+                        0.0,
+                        -0.0522326362866945
+                    ],
+                    "label": "Au"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. Pertlik\",\n    title = {  Kristallchemie nat\\\"{u}rlicher Telluride I: Verfeinerung der Kristallstruktur des Sylvanits, AuAgTe$_4$},\n    journal = \" Tschermaks mineralogische und petrographische Mitteilungen\",\n    volume = \"33\",\n    year = \"1984\",\n    page_first = \"203\",\n    page_last = \"212\",\n    pages = \"203--212\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.032647"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP12",
+            "aflow": "ABC4_mP12_13_e_a_2g",
+            "strukturbericht": "E1_b",
+            "mineral": "Sylvanite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.5595299999999996,
+                        2.32998,
+                        3.606284785023164e-16
+                    ],
+                    [
+                        -3.55953,
+                        2.32998,
+                        -7.528822359458142e-17
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        9.7956
+                    ]
+                ],
+                "a": 4.254299075206161,
+                "b": 4.254299075206162,
+                "c": 9.7956,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 113.58447455060583,
+                "volume": 162.48223672759724
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15484999999999996,
+                        0.15484999999999996,
+                        0.11750000000000001
+                    ],
+                    "xyz": [
+                        -1.2253506698201023e-16,
+                        0.7215948059999998,
+                        1.150983
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8451500000000001,
+                        0.84515,
+                        0.8825000000000002
+                    ],
+                    "xyz": [
+                        8.585857180776202e-17,
+                        3.9383651939999997,
+                        8.644617000000002
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6548499999999999,
+                        0.6548499999999999,
+                        0.38250000000000006
+                    ],
+                    "xyz": [
+                        -3.568051702984576e-16,
+                        3.0515748059999996,
+                        3.746817000000001
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34515000000000007,
+                        0.34515,
+                        0.6174999999999999
+                    ],
+                    "xyz": [
+                        1.1030956859059415e-16,
+                        1.608385194,
+                        6.048782999999999
+                    ],
+                    "label": "I"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. Petrillo and O. Moze and R. M. Ibberson\",\n    title = \"  High resolution neutron powder diffraction investigation of the low temperature crystal structure of molecular iodine (I$_2$)\",\n    journal = \" Physica B\",\n    volume = \"180-181\",\n    year = \"1992\",\n    page_first = \"639\",\n    page_last = \"641\",\n    pages = \"639--641\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.044384"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "A_oC8_64_f",
+            "strukturbericht": "A14",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.602759106099141e-16,
+                        -9.15,
+                        -5.602759106099141e-16
+                    ],
+                    [
+                        -8.848776009791443,
+                        0.0,
+                        2.554067956914898
+                    ],
+                    [
+                        -8.848776009791443,
+                        0.0,
+                        -20.045932043085102
+                    ]
+                ],
+                "a": 9.15,
+                "b": 9.21,
+                "c": 21.91210232605367,
+                "alpha": 82.28213680126856,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 1829.8383910647726
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7987299999999999,
+                        0.88058,
+                        0.81853
+                    ],
+                    "xyz": [
+                        -15.035043805996738,
+                        -7.3083795,
+                        -14.159135593726328
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7987299999999999,
+                        0.6194199999999999,
+                        0.68147
+                    ],
+                    "xyz": [
+                        -11.51128422337759,
+                        -7.3083795,
+                        -12.07866053552898
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20127000000000006,
+                        0.11941999999999997,
+                        0.1814699999999999
+                    ],
+                    "xyz": [
+                        -2.662508213586146,
+                        -1.8416205000000005,
+                        -3.332728492443875
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20127000000000006,
+                        0.38058000000000003,
+                        0.31853
+                    ],
+                    "xyz": [
+                        -6.186267796205295,
+                        -1.8416205000000005,
+                        -5.413203550641225
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96738,
+                        0.94308,
+                        0.88305
+                    ],
+                    "xyz": [
+                        -16.159015334760447,
+                        -8.851527,
+                        -15.292869881838998
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.96738,
+                        0.5569199999999999,
+                        0.6169499999999999
+                    ],
+                    "xyz": [
+                        -10.387312694613879,
+                        -8.851527,
+                        -10.944926247416307
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03261999999999998,
+                        0.05692000000000003,
+                        0.11694999999999989
+                    ],
+                    "xyz": [
+                        -1.5385366848224376,
+                        -0.2984729999999999,
+                        -2.1989942043312043
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03261999999999998,
+                        0.44308,
+                        0.38305
+                    ],
+                    "xyz": [
+                        -7.310239324969005,
+                        -0.2984729999999999,
+                        -6.5469378387538955
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05231000000000008,
+                        0.13021000000000002,
+                        0.81965
+                    ],
+                    "xyz": [
+                        -8.4050983806605,
+                        -0.47863650000000074,
+                        -16.098083010444814
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05231000000000008,
+                        0.36978999999999973,
+                        0.68035
+                    ],
+                    "xyz": [
+                        -9.292453638922384,
+                        -0.47863650000000074,
+                        -12.69378107572539
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.94769,
+                        0.86979,
+                        0.1803499999999999
+                    ],
+                    "xyz": [
+                        -9.292453638922385,
+                        -8.6713635,
+                        -1.3937810757253881
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.94769,
+                        0.63021,
+                        0.3196499999999999
+                    ],
+                    "xyz": [
+                        -8.4050983806605,
+                        -8.6713635,
+                        -4.798083010444813
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21901000000000004,
+                        0.1922299999999998,
+                        0.88366
+                    ],
+                    "xyz": [
+                        -9.520309621174514,
+                        -2.0039415000000003,
+                        -17.222819825834833
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21901000000000004,
+                        0.30777,
+                        0.61634
+                    ],
+                    "xyz": [
+                        -8.17724239840837,
+                        -2.0039415000000003,
+                        -11.569044260335374
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.78099,
+                        0.80777,
+                        0.11634
+                    ],
+                    "xyz": [
+                        -8.177242398408369,
+                        -7.1460585,
+                        -0.26904426033537415
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.78099,
+                        0.6922299999999999,
+                        0.38366
+                    ],
+                    "xyz": [
+                        -9.520309621174514,
+                        -7.1460585,
+                        -5.922819825834831
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32128,
+                        0.37917,
+                        0.8261999999999999
+                    ],
+                    "xyz": [
+                        -10.666049138922311,
+                        -2.939712,
+                        -15.593523106773489
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32128,
+                        0.12082999999999997,
+                        0.6738
+                    ],
+                    "xyz": [
+                        -7.0315028806605735,
+                        -2.939712,
+                        -13.198340979396715
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.67872,
+                        0.62083,
+                        0.17379999999999995
+                    ],
+                    "xyz": [
+                        -7.031502880660574,
+                        -6.210288,
+                        -1.8983409793967143
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.67872,
+                        0.8791699999999999,
+                        0.32620000000000005
+                    ],
+                    "xyz": [
+                        -10.666049138922311,
+                        -6.210288,
+                        -4.293523106773491
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.48468,
+                        0.41939000000000004,
+                        0.89598
+                    ],
+                    "xyz": [
+                        -11.63941449999937,
+                        -4.4348220000000005,
+                        -16.889603631512852
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.48468,
+                        0.0806099999999999,
+                        0.60402
+                    ],
+                    "xyz": [
+                        -6.058137519583514,
+                        -4.4348220000000005,
+                        -11.902260454657354
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.51532,
+                        0.58061,
+                        0.10401999999999989
+                    ],
+                    "xyz": [
+                        -6.058137519583514,
+                        -4.715178,
+                        -0.6022604546573517
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.51532,
+                        0.91939,
+                        0.3959799999999999
+                    ],
+                    "xyz": [
+                        -11.63941449999937,
+                        -4.715178,
+                        -5.589603631512849
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55068,
+                        0.6062299999999998,
+                        0.8277599999999999
+                    ],
+                    "xyz": [
+                        -12.68905631028083,
+                        -5.038722,
+                        -15.044868090463606
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55068,
+                        0.89377,
+                        0.67224
+                    ],
+                    "xyz": [
+                        -13.857271719093497,
+                        -5.038722,
+                        -11.1929280387917
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44931999999999994,
+                        0.39377,
+                        0.17223999999999995
+                    ],
+                    "xyz": [
+                        -5.008495709302054,
+                        -4.1112779999999995,
+                        -2.446995995706598
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44931999999999994,
+                        0.10622999999999984,
+                        0.32776000000000005
+                    ],
+                    "xyz": [
+                        -3.840280300489387,
+                        -4.1112779999999995,
+                        -6.298936047378505
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7225900000000001,
+                        0.69248,
+                        0.88328
+                    ],
+                    "xyz": [
+                        -13.943547285188963,
+                        -6.611698500000001,
+                        -15.93752987621178
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7225900000000001,
+                        0.80752,
+                        0.6167199999999999
+                    ],
+                    "xyz": [
+                        -12.602780744185365,
+                        -6.611698500000001,
+                        -10.300266253043525
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27740999999999993,
+                        0.30751999999999985,
+                        0.11671999999999993
+                    ],
+                    "xyz": [
+                        -3.7540047343939196,
+                        -2.5383014999999993,
+                        -1.554334209958423
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27740999999999993,
+                        0.19248,
+                        0.38327999999999995
+                    ],
+                    "xyz": [
+                        -5.0947712753975205,
+                        -2.5383014999999993,
+                        -7.191597833126678
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6093299999999999,
+                        0.031249999999999997,
+                        0.92755
+                    ],
+                    "xyz": [
+                        -8.484206438188036,
+                        -5.5753695,
+                        -18.513789642909995
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6093299999999999,
+                        0.46875,
+                        0.5724499999999999
+                    ],
+                    "xyz": [
+                        -9.213345581394849,
+                        -5.5753695,
+                        -10.278074443260207
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3906700000000001,
+                        0.96875,
+                        0.0724499999999999
+                    ],
+                    "xyz": [
+                        -9.21334558139485,
+                        -3.574630500000001,
+                        1.0219255567397934
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3906700000000001,
+                        0.5312500000000001,
+                        0.4275499999999999
+                    ],
+                    "xyz": [
+                        -8.484206438188036,
+                        -3.574630500000001,
+                        -7.213789642909993
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84119,
+                        0.045889999999999986,
+                        0.95503
+                    ],
+                    "xyz": [
+                        -8.856916883720451,
+                        -7.6968885,
+                        -19.02726030056474
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84119,
+                        0.45411000000000007,
+                        0.54497
+                    ],
+                    "xyz": [
+                        -8.840635135862435,
+                        -7.6968885,
+                        -9.764603785605463
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15881,
+                        0.95411,
+                        0.044969999999999954
+                    ],
+                    "xyz": [
+                        -8.840635135862435,
+                        -1.4531115000000001,
+                        1.5353962143945368
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15881,
+                        0.5458899999999999,
+                        0.45503000000000005
+                    ],
+                    "xyz": [
+                        -8.85691688372045,
+                        -1.4531115000000001,
+                        -7.727260300564742
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.86122,
+                        0.28498999999999997,
+                        0.92654
+                    ],
+                    "xyz": [
+                        -10.720557599142627,
+                        -7.8801630000000005,
+                        -17.845474048158895
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.86122,
+                        0.21501000000000006,
+                        0.5734599999999999
+                    ],
+                    "xyz": [
+                        -6.976994420440258,
+                        -7.8801630000000005,
+                        -10.946390038011309
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13878000000000001,
+                        0.71501,
+                        0.07345999999999997
+                    ],
+                    "xyz": [
+                        -6.976994420440259,
+                        -1.269837,
+                        0.35360996198869016
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13878000000000001,
+                        0.78499,
+                        0.42654000000000003
+                    ],
+                    "xyz": [
+                        -10.720557599142627,
+                        -1.269837,
+                        -6.545474048158895
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09081000000000006,
+                        0.29603999999999986,
+                        0.95536
+                    ],
+                    "xyz": [
+                        -11.07335829865301,
+                        -0.8309115000000006,
+                        -18.394975358716696
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09081000000000006,
+                        0.20396000000000006,
+                        0.54464
+                    ],
+                    "xyz": [
+                        -6.624193720929875,
+                        -0.8309115000000006,
+                        -10.396888727453508
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9091899999999999,
+                        0.70396,
+                        0.04464000000000001
+                    ],
+                    "xyz": [
+                        -6.624193720929874,
+                        -8.3190885,
+                        0.9031112725464917
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9091899999999999,
+                        0.7960399999999999,
+                        0.45536
+                    ],
+                    "xyz": [
+                        -11.07335829865301,
+                        -8.3190885,
+                        -7.094975358716698
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12736000000000003,
+                        0.53268,
+                        0.93158
+                    ],
+                    "xyz": [
+                        -12.95690876009722,
+                        -1.1653440000000004,
+                        -17.31388845340779
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12736000000000003,
+                        0.9673200000000001,
+                        0.5684199999999999
+                    ],
+                    "xyz": [
+                        -13.58941926927711,
+                        -1.1653440000000004,
+                        -8.923907675847513
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.87264,
+                        0.46732000000000007,
+                        0.06841999999999993
+                    ],
+                    "xyz": [
+                        -4.740643259485667,
+                        -7.984656,
+                        -0.17797563276241152
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.87264,
+                        0.03267999999999998,
+                        0.43157999999999996
+                    ],
+                    "xyz": [
+                        -4.108132750305774,
+                        -7.984656,
+                        -8.56795641032269
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36285,
+                        0.52471,
+                        0.96696
+                    ],
+                    "xyz": [
+                        -13.199453710525603,
+                        -3.3200775,
+                        -18.043469450708756
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36285,
+                        0.9752899999999998,
+                        0.53304
+                    ],
+                    "xyz": [
+                        -13.346874318848725,
+                        -3.3200775,
+                        -8.194326678546553
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63715,
+                        0.47528999999999993,
+                        0.03303999999999985
+                    ],
+                    "xyz": [
+                        -4.498098309057283,
+                        -5.8299225,
+                        0.5516053645385526
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63715,
+                        0.024709999999999968,
+                        0.46696000000000004
+                    ],
+                    "xyz": [
+                        -4.350677700734159,
+                        -5.8299225,
+                        -9.297537407623654
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36285,
+                        0.76102,
+                        0.9338299999999999
+                    ],
+                    "xyz": [
+                        -14.997348020195027,
+                        -3.3200775,
+                        -16.775795923222784
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36285,
+                        0.73898,
+                        0.5661700000000001
+                    ],
+                    "xyz": [
+                        -11.548980009179303,
+                        -3.3200775,
+                        -9.462000206032522
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63715,
+                        0.23897999999999994,
+                        0.06617000000000006
+                    ],
+                    "xyz": [
+                        -2.700203999387859,
+                        -5.8299225,
+                        -0.7160681629474207
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63715,
+                        0.2610200000000001,
+                        0.43382999999999994
+                    ],
+                    "xyz": [
+                        -6.148572010403584,
+                        -5.8299225,
+                        -8.029863880137682
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5944499999999999,
+                        0.79379,
+                        0.9558
+                    ],
+                    "xyz": [
+                        -15.48173001897101,
+                        -5.4392175,
+                        -17.132508243261263
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5944499999999999,
+                        0.70621,
+                        0.5442
+                    ],
+                    "xyz": [
+                        -11.06459801040332,
+                        -5.4392175,
+                        -9.105287885994043
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4055500000000001,
+                        0.20620999999999995,
+                        0.04420000000000002
+                    ],
+                    "xyz": [
+                        -2.2158220006118747,
+                        -3.710782500000001,
+                        -0.3593558429089412
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4055500000000001,
+                        0.29379,
+                        0.4558
+                    ],
+                    "xyz": [
+                        -6.632954009179567,
+                        -3.710782500000001,
+                        -8.386576200176162
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.61095,
+                        0.026190000000000005,
+                        0.8278099999999999
+                    ],
+                    "xyz": [
+                        -7.556854712361892,
+                        -5.590192500000001,
+                        -16.527331964794676
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.61095,
+                        0.47380999999999995,
+                        0.6721900000000001
+                    ],
+                    "xyz": [
+                        -10.140697307220995,
+                        -5.590192500000001,
+                        -12.26453212137553
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38905,
+                        0.9738099999999998,
+                        0.17219000000000007
+                    ],
+                    "xyz": [
+                        -10.140697307220993,
+                        -3.5598075000000002,
+                        -0.9645321213755288
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38905,
+                        0.5261900000000002,
+                        0.3278099999999998
+                    ],
+                    "xyz": [
+                        -7.5568547123618925,
+                        -3.5598075000000002,
+                        -5.227331964794674
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.89945,
+                        0.31318999999999986,
+                        0.82643
+                    ],
+                    "xyz": [
+                        -10.084242116278523,
+                        -8.2299675,
+                        -15.766651074940645
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.89945,
+                        0.18681000000000003,
+                        0.67357
+                    ],
+                    "xyz": [
+                        -7.613309903304362,
+                        -8.2299675,
+                        -13.02521301122956
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10054999999999992,
+                        0.68681,
+                        0.17357
+                    ],
+                    "xyz": [
+                        -7.613309903304362,
+                        -0.9200324999999993,
+                        -1.7252130112295603
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10054999999999992,
+                        0.81319,
+                        0.32643
+                    ],
+                    "xyz": [
+                        -10.084242116278524,
+                        -0.9200324999999993,
+                        -4.4666510749406445
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17615999999999998,
+                        0.57334,
+                        0.8306
+                    ],
+                    "xyz": [
+                        -12.423150591186598,
+                        -1.611864,
+                        -15.185801832568899
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17615999999999998,
+                        0.92666,
+                        0.6694
+                    ],
+                    "xyz": [
+                        -14.123177438187732,
+                        -1.611864,
+                        -11.051994296686408
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82384,
+                        0.42666000000000004,
+                        0.16939999999999988
+                    ],
+                    "xyz": [
+                        -5.274401428396287,
+                        -7.538136000000001,
+                        -2.306062253601304
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82384,
+                        0.07333999999999993,
+                        0.3306
+                    ],
+                    "xyz": [
+                        -3.5743745813951544,
+                        -7.538136000000001,
+                        -6.439869789483797
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35419,
+                        0.74876,
+                        0.83268
+                    ],
+                    "xyz": [
+                        -13.99380833292458,
+                        -3.2408385,
+                        -14.779462770216504
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35419,
+                        0.7512399999999999,
+                        0.66732
+                    ],
+                    "xyz": [
+                        -12.552519696449748,
+                        -3.2408385,
+                        -11.458333359038804
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64581,
+                        0.25124,
+                        0.1673199999999999
+                    ],
+                    "xyz": [
+                        -3.7037436866583056,
+                        -5.909161500000001,
+                        -2.712401315953699
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64581,
+                        0.24876,
+                        0.33267999999999986
+                    ],
+                    "xyz": [
+                        -5.145032323133135,
+                        -5.909161500000001,
+                        -6.033530727131399
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.67704,
+                        0.2547799999999999,
+                        0.7994
+                    ],
+                    "xyz": [
+                        -9.328202694001941,
+                        -6.194916,
+                        -15.373992641179454
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.67704,
+                        0.24522000000000002,
+                        0.7006
+                    ],
+                    "xyz": [
+                        -8.369349325580943,
+                        -6.194916,
+                        -13.417871444990752
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32296,
+                        0.74522,
+                        0.2006
+                    ],
+                    "xyz": [
+                        -8.369349325580943,
+                        -2.9550840000000003,
+                        -2.1178714449907514
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32296,
+                        0.75478,
+                        0.2993999999999999
+                    ],
+                    "xyz": [
+                        -9.328202694001943,
+                        -2.9550840000000003,
+                        -4.073992641179451
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Thurn and H. Krebs\",\n    title = {  \"{U}ber Struktur und Eigenschaften der Halbmetalle. XXII. Die Kristallstruktur des Hittorfschen Phosphors},\n    journal = \" Acta Crystallographica B\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"125\",\n    page_last = \"135\",\n    pages = \"125--135\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.274379"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP84",
+            "aflow": "A_mP84_13_21g",
+            "strukturbericht": "None",
+            "mineral": "Hittorf"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.067499999999998,
+                        -4.0675,
+                        4.067499999999999
+                    ],
+                    [
+                        -4.0675,
+                        4.0675,
+                        -4.0675
+                    ],
+                    [
+                        4.0675,
+                        -4.0675,
+                        -4.0675
+                    ]
+                ],
+                "a": 7.045116659786407,
+                "b": 7.045116659786408,
+                "c": 7.045116659786408,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 269.1799301874999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7103999999999999,
+                        0.4604,
+                        0.7500000000000002
+                    ],
+                    "xyz": [
+                        -1.711603999999997,
+                        -4.067500000000001,
+                        -2.033750000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7896000000000001,
+                        0.03960000000000015,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        -2.355895999999999,
+                        -4.0675,
+                        2.033749999999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7103999999999998,
+                        0.46039999999999986
+                    ],
+                    "xyz": [
+                        -4.067499999999998,
+                        -2.0337500000000004,
+                        -1.7116039999999992
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999978,
+                        0.7896,
+                        0.03960000000000008
+                    ],
+                    "xyz": [
+                        -4.067499999999998,
+                        2.0337500000000004,
+                        -2.3558960000000013
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4603999999999998,
+                        0.75,
+                        0.7103999999999999
+                    ],
+                    "xyz": [
+                        -2.033749999999998,
+                        -1.711603999999999,
+                        -4.067500000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03959999999999997,
+                        0.2500000000000002,
+                        0.7896000000000002
+                    ],
+                    "xyz": [
+                        2.03375,
+                        -2.3558959999999995,
+                        -4.067500000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2103999999999997,
+                        0.25,
+                        0.9603999999999999
+                    ],
+                    "xyz": [
+                        2.0337500000000013,
+                        -3.7453539999999985,
+                        -4.067500000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28959999999999997,
+                        0.75,
+                        0.5396000000000001
+                    ],
+                    "xyz": [
+                        -2.0337499999999986,
+                        -0.3221460000000001,
+                        -4.067500000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9603999999999999,
+                        0.2104,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -3.745353999999997,
+                        -4.0675,
+                        2.0337499999999977
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5396000000000001,
+                        0.2896,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.3221459999999998,
+                        -4.067500000000001,
+                        -2.03375
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999967,
+                        0.9603999999999999,
+                        0.21039999999999995
+                    ],
+                    "xyz": [
+                        -4.067499999999998,
+                        2.0337500000000013,
+                        -3.7453540000000007
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.5396,
+                        0.28959999999999997
+                    ],
+                    "xyz": [
+                        -4.067499999999998,
+                        -2.033749999999999,
+                        -0.3221460000000009
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9016,
+                        0.9016,
+                        0.9016
+                    ],
+                    "xyz": [
+                        -3.667257999999998,
+                        -3.667258,
+                        -3.6672580000000004
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5984000000000003
+                    ],
+                    "xyz": [
+                        0.40024200000000104,
+                        -0.40024200000000104,
+                        -4.467742000000001
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5984000000000002,
+                        5.930372772450133e-17
+                    ],
+                    "xyz": [
+                        -4.467741999999999,
+                        0.4002420000000004,
+                        -0.40024200000000126
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5983999999999999,
+                        1.0,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -4.4677419999999985,
+                        -0.400242,
+                        -3.6672580000000012
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.40159999999999985,
+                        0.40159999999999996,
+                        0.4015999999999999
+                    ],
+                    "xyz": [
+                        -1.633507999999999,
+                        -1.633507999999999,
+                        -1.6335080000000002
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.49999999999999994,
+                        0.0984
+                    ],
+                    "xyz": [
+                        -5.701007999999997,
+                        -2.4339920000000004,
+                        1.6335079999999995
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.09840000000000007,
+                        7.65093804742049e-17
+                    ],
+                    "xyz": [
+                        -2.433991999999999,
+                        -1.633508,
+                        1.633507999999999
+                    ],
+                    "label": "Pu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09839999999999982,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.4339919999999995,
+                        1.6335080000000008,
+                        -5.701008000000001
+                    ],
+                    "label": "Pu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. L. Green and G. P. Arnold and J. A. Leary and N. G. Nereson\",\n    title = \"  Crystallographic and magnetic ordering studies of plutonium carbides using neutron diffraction\",\n    journal = \" Journal of Nuclear Materials\",\n    volume = \"34\",\n    year = \"1970\",\n    page_first = \"281\",\n    page_last = \"289\",\n    pages = \"281--289\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.303034"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI40",
+            "aflow": "A3B2_cI40_220_d_c",
+            "strukturbericht": "D5_c",
+            "mineral": "Plutonium carbide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.325,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.0359753035824747e-16,
+                        3.325,
+                        2.0359753035824747e-16
+                    ],
+                    [
+                        -1.6624999999999999,
+                        -1.6625,
+                        5.69
+                    ]
+                ],
+                "a": 3.325,
+                "b": 3.325,
+                "c": 6.156615344489211,
+                "alpha": 105.66633386321185,
+                "beta": 105.66633386321185,
+                "gamma": 90.0,
+                "volume": 62.90650625000001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.8750000000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.1102230246251565e-16,
+                        2.493750000000001,
+                        1.4225000000000003
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Nb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.125,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.6625000000000003,
+                        -0.83125,
+                        4.2675
+                    ],
+                    "label": "Nb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37499999999999994,
+                        0.625,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        1.804112415015878e-17,
+                        0.8312500000000002,
+                        4.2675
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.375,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.6625,
+                        0.8312500000000002,
+                        1.4225
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {N. Sch\\\"{o}nberg},\n    title = \"  An X-Ray Investigation of Transition Metal Phosphides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"8\",\n    year = \"1954\",\n    page_first = \"226\",\n    page_last = \"239\",\n    pages = \"226--239\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.320660"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI8",
+            "aflow": "AB_tI8_141_a_b",
+            "strukturbericht": "\"40\"",
+            "mineral": "alpha Niobium phosphide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.480000000000001,
+                        3.163879475159151,
+                        7.963333333333335
+                    ],
+                    [
+                        -5.4799999999999995,
+                        3.16387947515915,
+                        7.963333333333333
+                    ],
+                    [
+                        -1.7763568394002505e-15,
+                        -6.327758950318301,
+                        7.963333333333332
+                    ]
+                ],
+                "a": 10.171293482694871,
+                "b": 10.17129348269487,
+                "c": 10.17129348269487,
+                "alpha": 65.20005651183253,
+                "beta": 65.20005651183253,
+                "gamma": 65.20005651183251,
+                "volume": 828.412484050611
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.5,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -4.440892098500624e-16,
+                        2.5843315824206633e-16,
+                        11.944999999999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38479999999999986,
+                        0.3847999999999999,
+                        0.38479999999999986
+                    ],
+                    "xyz": [
+                        -1.5499068695135045e-16,
+                        4.283229697264841e-16,
+                        9.192871999999998
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6152,
+                        0.6152,
+                        0.6152
+                    ],
+                    "xyz": [
+                        -1.2478551525418875e-16,
+                        1.813713725616467e-16,
+                        14.697128
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3843000000000001,
+                        0.2130900000000002,
+                        0.38430000000000014
+                    ],
+                    "xyz": [
+                        0.9382307999999994,
+                        -0.541687804941998,
+                        7.817524700000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3843000000000001,
+                        0.38430000000000014,
+                        0.21309000000000017
+                    ],
+                    "xyz": [
+                        8.096279202618433e-17,
+                        1.0833756098839962,
+                        7.817524700000003
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21309000000000008,
+                        0.3843000000000002,
+                        0.3843000000000001
+                    ],
+                    "xyz": [
+                        -0.9382308000000009,
+                        -0.5416878049419979,
+                        7.8175247000000025
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6156999999999999,
+                        0.7869099999999998,
+                        0.6157
+                    ],
+                    "xyz": [
+                        -0.9382307999999993,
+                        0.5416878049419965,
+                        16.072475299999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6156999999999999,
+                        0.6156999999999999,
+                        0.7869099999999998
+                    ],
+                    "xyz": [
+                        -3.8516390077347715e-16,
+                        -1.0833756098839953,
+                        16.072475299999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7869099999999998,
+                        0.6156999999999999,
+                        0.6156999999999999
+                    ],
+                    "xyz": [
+                        0.9382307999999994,
+                        0.5416878049419981,
+                        16.072475299999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4895,
+                        0.21779999999999997,
+                        0.48950000000000005
+                    ],
+                    "xyz": [
+                        1.4889160000000001,
+                        -0.8596260534007414,
+                        9.530517333333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4895,
+                        0.48950000000000005,
+                        0.21779999999999994
+                    ],
+                    "xyz": [
+                        3.188027619671631e-16,
+                        1.7192521068014828,
+                        9.530517333333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21779999999999997,
+                        0.4895000000000001,
+                        0.48949999999999994
+                    ],
+                    "xyz": [
+                        -1.488916000000001,
+                        -0.8596260534007407,
+                        9.530517333333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5105,
+                        0.7822000000000001,
+                        0.5105000000000001
+                    ],
+                    "xyz": [
+                        -1.4889160000000006,
+                        0.8596260534007407,
+                        14.359482666666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5105,
+                        0.5105,
+                        0.7822
+                    ],
+                    "xyz": [
+                        -3.18802761967163e-16,
+                        -1.7192521068014828,
+                        14.359482666666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7822,
+                        0.5105000000000002,
+                        0.5105
+                    ],
+                    "xyz": [
+                        1.4889159999999995,
+                        0.8596260534007423,
+                        14.359482666666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38729999999999987,
+                        0.5689899999999999,
+                        0.3873000000000001
+                    ],
+                    "xyz": [
+                        -0.9956611999999998,
+                        0.5748452618416646,
+                        10.699455033333331
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38729999999999987,
+                        0.3873000000000001,
+                        0.56899
+                    ],
+                    "xyz": [
+                        -1.3603198567579967e-15,
+                        -1.149690523683332,
+                        10.699455033333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5689899999999999,
+                        0.3872999999999999,
+                        0.38729999999999987
+                    ],
+                    "xyz": [
+                        0.9956612000000001,
+                        0.5748452618416665,
+                        10.699455033333331
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6126999999999999,
+                        0.43101,
+                        0.6126999999999999
+                    ],
+                    "xyz": [
+                        0.9956611999999996,
+                        -0.5748452618416655,
+                        13.190544966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6127,
+                        0.6127,
+                        0.43101
+                    ],
+                    "xyz": [
+                        3.078284294133482e-16,
+                        1.1496905236833324,
+                        13.190544966666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4310099999999999,
+                        0.6127000000000001,
+                        0.6126999999999999
+                    ],
+                    "xyz": [
+                        -0.9956612000000018,
+                        -0.5748452618416655,
+                        13.190544966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19909999999999992,
+                        0.5060899999999999,
+                        0.19910000000000005
+                    ],
+                    "xyz": [
+                        -1.6823052,
+                        0.9712793600791065,
+                        7.201162699999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19909999999999997,
+                        0.1991,
+                        0.50609
+                    ],
+                    "xyz": [
+                        -6.538307673054078e-16,
+                        -1.9425587201582155,
+                        7.2011627
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5060899999999999,
+                        0.1990999999999998,
+                        0.1991
+                    ],
+                    "xyz": [
+                        1.6823052000000012,
+                        0.9712793600791069,
+                        7.2011626999999985
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8008999999999998,
+                        0.49391,
+                        0.8009
+                    ],
+                    "xyz": [
+                        1.6823051999999994,
+                        -0.9712793600791079,
+                        16.6888373
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8008999999999998,
+                        0.8009000000000001,
+                        0.49390999999999996
+                    ],
+                    "xyz": [
+                        -3.1650415621697893e-16,
+                        1.942558720158215,
+                        16.6888373
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4939099999999999,
+                        0.8009000000000003,
+                        0.8009
+                    ],
+                    "xyz": [
+                        -1.6823052000000025,
+                        -0.971279360079107,
+                        16.6888373
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19829999999999998,
+                        0.6874,
+                        0.19830000000000006
+                    ],
+                    "xyz": [
+                        -2.680268,
+                        1.54745345130034,
+                        8.632253333333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19829999999999998,
+                        0.19830000000000003,
+                        0.6874
+                    ],
+                    "xyz": [
+                        -1.0983960407884296e-15,
+                        -3.094906902600681,
+                        8.632253333333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6874,
+                        0.1983000000000001,
+                        0.19829999999999998
+                    ],
+                    "xyz": [
+                        2.680268,
+                        1.5474534513003408,
+                        8.632253333333335
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8016999999999997,
+                        0.3125999999999999,
+                        0.8016999999999999
+                    ],
+                    "xyz": [
+                        2.680267999999999,
+                        -1.5474534513003406,
+                        15.257746666666662
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8016999999999999,
+                        0.8017000000000002,
+                        0.31259999999999977
+                    ],
+                    "xyz": [
+                        -7.845422089758353e-16,
+                        3.094906902600682,
+                        15.257746666666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3125999999999999,
+                        0.8016999999999999,
+                        0.8016999999999999
+                    ],
+                    "xyz": [
+                        -2.6802680000000003,
+                        -1.5474534513003406,
+                        15.257746666666662
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10319999999999994,
+                        0.4920899999999999,
+                        0.10320000000000008
+                    ],
+                    "xyz": [
+                        -2.1311171999999994,
+                        1.2304010890946409,
+                        5.562308699999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10319999999999994,
+                        0.10319999999999994,
+                        0.49209
+                    ],
+                    "xyz": [
+                        -7.060050322138523e-16,
+                        -2.4608021781892844,
+                        5.562308699999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49208999999999997,
+                        0.10320000000000003,
+                        0.10319999999999996
+                    ],
+                    "xyz": [
+                        2.1311172000000003,
+                        1.2304010890946424,
+                        5.5623087
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8967999999999999,
+                        0.5079100000000001,
+                        0.8968
+                    ],
+                    "xyz": [
+                        2.1311171999999985,
+                        -1.2304010890946422,
+                        18.327691299999998
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8968,
+                        0.8968,
+                        0.50791
+                    ],
+                    "xyz": [
+                        7.820553094006755e-16,
+                        2.460802178189285,
+                        18.3276913
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5079099999999999,
+                        0.8967999999999999,
+                        0.8967999999999998
+                    ],
+                    "xyz": [
+                        -2.131117200000001,
+                        -1.2304010890946417,
+                        18.327691299999994
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9932999999999998,
+                        0.6698000000000001,
+                        0.9933
+                    ],
+                    "xyz": [
+                        1.7727799999999985,
+                        -1.0235150102139847,
+                        21.153798666666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9932999999999998,
+                        0.9933,
+                        0.6698000000000001
+                    ],
+                    "xyz": [
+                        -2.8251534445189466e-16,
+                        2.047030020427969,
+                        21.153798666666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6697999999999998,
+                        0.9933,
+                        0.9932999999999998
+                    ],
+                    "xyz": [
+                        -1.772780000000001,
+                        -1.023515010213985,
+                        21.153798666666663
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.006699999999999938,
+                        0.33020000000000005,
+                        0.006700000000000049
+                    ],
+                    "xyz": [
+                        -1.7727800000000005,
+                        1.0235150102139847,
+                        2.7362013333333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.006699999999999938,
+                        0.006699999999999957,
+                        0.33020000000000005
+                    ],
+                    "xyz": [
+                        -6.814704911484172e-16,
+                        -2.0470300204279708,
+                        2.7362013333333324
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3301999999999999,
+                        0.006700000000000104,
+                        0.006700000000000114
+                    ],
+                    "xyz": [
+                        1.7727799999999991,
+                        1.0235150102139845,
+                        2.7362013333333346
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10079999999999997,
+                        0.8374000000000001,
+                        0.10080000000000001
+                    ],
+                    "xyz": [
+                        -4.036568000000001,
+                        2.33051362140223,
+                        8.273903333333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10079999999999997,
+                        0.10079999999999999,
+                        0.8374000000000001
+                    ],
+                    "xyz": [
+                        -1.3826797484739475e-15,
+                        -4.661027242804462,
+                        8.273903333333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8373999999999999,
+                        0.1008,
+                        0.10079999999999975
+                    ],
+                    "xyz": [
+                        4.036568000000001,
+                        2.3305136214022317,
+                        8.273903333333331
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8992,
+                        0.1626,
+                        0.8992
+                    ],
+                    "xyz": [
+                        4.036568,
+                        -2.3305136214022295,
+                        15.616096666666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8992,
+                        0.8992000000000001,
+                        0.16259999999999983
+                    ],
+                    "xyz": [
+                        8.503278081661849e-16,
+                        4.661027242804462,
+                        15.616096666666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1625999999999999,
+                        0.8991999999999998,
+                        0.8992
+                    ],
+                    "xyz": [
+                        -4.036568000000001,
+                        -2.3305136214022313,
+                        15.616096666666664
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0024999999999998604,
+                        0.16801,
+                        0.002500000000000027
+                    ],
+                    "xyz": [
+                        -0.9069948000000007,
+                        0.5236536919335902,
+                        1.3777362999999991
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.002499999999999953,
+                        0.0025000000000001293,
+                        0.16800999999999988
+                    ],
+                    "xyz": [
+                        -1.258692178263132e-15,
+                        -1.047307383867181,
+                        1.3777362999999996
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16801,
+                        0.0025000000000001453,
+                        0.0025000000000000317
+                    ],
+                    "xyz": [
+                        0.9069947999999993,
+                        0.5236536919335913,
+                        1.3777363000000016
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9974999999999999,
+                        0.8319900000000001,
+                        0.9975
+                    ],
+                    "xyz": [
+                        0.9069947999999992,
+                        -0.5236536919335912,
+                        22.512263700000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9974999999999999,
+                        0.9975,
+                        0.83199
+                    ],
+                    "xyz": [
+                        -4.021671884402166e-17,
+                        1.0473073838671818,
+                        22.5122637
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.83199,
+                        0.9975000000000003,
+                        0.9974999999999998
+                    ],
+                    "xyz": [
+                        -0.9069948000000021,
+                        -0.5236536919335889,
+                        22.5122637
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36219999999999997,
+                        0.5810900000000002,
+                        0.09759999999999998
+                    ],
+                    "xyz": [
+                        -1.1995172000000007,
+                        2.3668665965718096,
+                        8.288954033333335
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09759999999999998,
+                        0.3622,
+                        0.58109
+                    ],
+                    "xyz": [
+                        -1.450008000000001,
+                        -2.222245665762284,
+                        8.288954033333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5810899999999999,
+                        0.09760000000000002,
+                        0.3621999999999999
+                    ],
+                    "xyz": [
+                        2.6495251999999994,
+                        -0.14462093080952412,
+                        8.288954033333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9023999999999999,
+                        0.41891000000000006,
+                        0.6378
+                    ],
+                    "xyz": [
+                        2.649525199999999,
+                        0.1446209308095249,
+                        15.601045966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6377999999999999,
+                        0.9024000000000001,
+                        0.41890999999999995
+                    ],
+                    "xyz": [
+                        -1.4500080000000004,
+                        2.2222456657622844,
+                        15.601045966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4189099999999999,
+                        0.6378,
+                        0.9024
+                    ],
+                    "xyz": [
+                        -1.1995172000000014,
+                        -2.3668665965718088,
+                        15.601045966666664
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6377999999999999,
+                        0.41890999999999995,
+                        0.9024000000000001
+                    ],
+                    "xyz": [
+                        1.1995171999999992,
+                        -2.3668665965718096,
+                        15.601045966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9023999999999999,
+                        0.6378000000000001,
+                        0.4189099999999999
+                    ],
+                    "xyz": [
+                        1.450007999999999,
+                        2.222245665762285,
+                        15.601045966666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41890999999999995,
+                        0.9024,
+                        0.6377999999999999
+                    ],
+                    "xyz": [
+                        -2.6495252000000002,
+                        0.1446209308095247,
+                        15.601045966666666
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09759999999999998,
+                        0.5810900000000001,
+                        0.36219999999999997
+                    ],
+                    "xyz": [
+                        -2.6495252000000007,
+                        -0.14462093080952446,
+                        8.288954033333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36219999999999997,
+                        0.09760000000000035,
+                        0.5810899999999999
+                    ],
+                    "xyz": [
+                        1.4500079999999973,
+                        -2.222245665762282,
+                        8.288954033333335
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5810899999999999,
+                        0.3622,
+                        0.09759999999999988
+                    ],
+                    "xyz": [
+                        1.1995171999999998,
+                        2.366866596571809,
+                        8.288954033333331
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37649999999999995,
+                        0.6826099999999999,
+                        0.20240000000000014
+                    ],
+                    "xyz": [
+                        -1.6774827999999995,
+                        2.0701579793913822,
+                        10.045824633333334
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20239999999999994,
+                        0.37649999999999983,
+                        0.6826099999999997
+                    ],
+                    "xyz": [
+                        -0.9540680000000002,
+                        -2.487821708907142,
+                        10.045824633333329
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6826099999999998,
+                        0.20240000000000005,
+                        0.37650000000000006
+                    ],
+                    "xyz": [
+                        2.6315507999999985,
+                        0.41766372951575864,
+                        10.045824633333334
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7976,
+                        0.3173900000000001,
+                        0.6235
+                    ],
+                    "xyz": [
+                        2.631550799999999,
+                        -0.4176637295157593,
+                        13.844175366666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6234999999999998,
+                        0.7975999999999999,
+                        0.31739
+                    ],
+                    "xyz": [
+                        -0.9540679999999997,
+                        2.4878217089071417,
+                        13.844175366666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31739,
+                        0.6235,
+                        0.7976
+                    ],
+                    "xyz": [
+                        -1.6774828000000008,
+                        -2.0701579793913836,
+                        13.844175366666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6234999999999999,
+                        0.31739000000000006,
+                        0.7975999999999999
+                    ],
+                    "xyz": [
+                        1.677482799999999,
+                        -2.0701579793913827,
+                        13.844175366666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7976,
+                        0.6235000000000002,
+                        0.31739
+                    ],
+                    "xyz": [
+                        0.9540679999999994,
+                        2.4878217089071435,
+                        13.844175366666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31739,
+                        0.7976000000000002,
+                        0.6234999999999999
+                    ],
+                    "xyz": [
+                        -2.631550800000001,
+                        -0.41766372951575864,
+                        13.844175366666667
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2023999999999999,
+                        0.6826099999999998,
+                        0.3764999999999997
+                    ],
+                    "xyz": [
+                        -2.6315508,
+                        0.4176637295157603,
+                        10.045824633333329
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3765,
+                        0.2024000000000001,
+                        0.68261
+                    ],
+                    "xyz": [
+                        0.954067999999999,
+                        -2.487821708907143,
+                        10.045824633333334
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6826099999999998,
+                        0.3765000000000001,
+                        0.2023999999999999
+                    ],
+                    "xyz": [
+                        1.6774827999999988,
+                        2.070157979391384,
+                        10.045824633333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1673,
+                        0.5520899999999997,
+                        0.8921000000000001
+                    ],
+                    "xyz": [
+                        -2.1086492,
+                        -3.368930503944217,
+                        12.83283203333333
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8920999999999999,
+                        0.16730000000000023,
+                        0.5520899999999999
+                    ],
+                    "xyz": [
+                        3.971903999999998,
+                        -0.14167852289762484,
+                        12.832832033333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55209,
+                        0.8921000000000001,
+                        0.1673
+                    ],
+                    "xyz": [
+                        -1.8632547999999998,
+                        3.5106090268418417,
+                        12.832832033333334
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10789999999999994,
+                        0.44791000000000003,
+                        0.8327
+                    ],
+                    "xyz": [
+                        -1.8632548000000018,
+                        -3.5106090268418417,
+                        11.057167966666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8327,
+                        0.1079000000000001,
+                        0.44791000000000003
+                    ],
+                    "xyz": [
+                        3.971904,
+                        0.14167852289762733,
+                        11.057167966666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4479099999999999,
+                        0.8327,
+                        0.10790000000000008
+                    ],
+                    "xyz": [
+                        -2.1086491999999994,
+                        3.368930503944214,
+                        11.057167966666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8327,
+                        0.44791000000000025,
+                        0.10790000000000001
+                    ],
+                    "xyz": [
+                        2.1086492000000003,
+                        3.3689305039442163,
+                        11.057167966666668
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10789999999999994,
+                        0.8327,
+                        0.4479099999999999
+                    ],
+                    "xyz": [
+                        -3.9719040000000008,
+                        0.1416785228976267,
+                        11.057167966666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44790999999999986,
+                        0.10790000000000002,
+                        0.8326999999999999
+                    ],
+                    "xyz": [
+                        1.863254799999998,
+                        -3.5106090268418413,
+                        11.057167966666665
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8920999999999999,
+                        0.5520900000000002,
+                        0.16729999999999992
+                    ],
+                    "xyz": [
+                        1.8632547999999993,
+                        3.5106090268418426,
+                        12.832832033333334
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1673,
+                        0.8920999999999999,
+                        0.55209
+                    ],
+                    "xyz": [
+                        -3.9719039999999994,
+                        -0.14167852289762733,
+                        12.832832033333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55209,
+                        0.16730000000000023,
+                        0.8920999999999998
+                    ],
+                    "xyz": [
+                        2.1086491999999977,
+                        -3.368930503944213,
+                        12.832832033333332
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17769999999999997,
+                        0.3473,
+                        0.0033000000000000455
+                    ],
+                    "xyz": [
+                        -0.9294079999999997,
+                        1.640155119922503,
+                        4.207029
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.003299999999999851,
+                        0.17769999999999994,
+                        0.34729999999999994
+                    ],
+                    "xyz": [
+                        -0.9557120000000011,
+                        -1.62496849844174,
+                        4.207028999999998
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3472999999999999,
+                        0.003300000000000158,
+                        0.17769999999999994
+                    ],
+                    "xyz": [
+                        1.8851199999999988,
+                        -0.01518662148076325,
+                        4.2070289999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9966999999999998,
+                        0.6527000000000001,
+                        0.8222999999999999
+                    ],
+                    "xyz": [
+                        1.8851199999999988,
+                        0.01518662148076435,
+                        19.682971
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8222999999999997,
+                        0.9967,
+                        0.6527
+                    ],
+                    "xyz": [
+                        -0.9557120000000013,
+                        1.624968498441739,
+                        19.682970999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6526999999999998,
+                        0.8223,
+                        0.9966999999999998
+                    ],
+                    "xyz": [
+                        -0.9294080000000017,
+                        -1.640155119922503,
+                        19.682970999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8222999999999997,
+                        0.6527000000000001,
+                        0.9966999999999999
+                    ],
+                    "xyz": [
+                        0.9294079999999977,
+                        -1.6401551199225037,
+                        19.682971
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9966999999999998,
+                        0.8223,
+                        0.6526999999999998
+                    ],
+                    "xyz": [
+                        0.9557119999999996,
+                        1.6249684984417405,
+                        19.682971
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6526999999999998,
+                        0.9967000000000003,
+                        0.8222999999999997
+                    ],
+                    "xyz": [
+                        -1.8851200000000026,
+                        0.015186621480765754,
+                        19.682970999999995
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.003299999999999851,
+                        0.34729999999999994,
+                        0.17769999999999986
+                    ],
+                    "xyz": [
+                        -1.8851200000000006,
+                        -0.015186621480763832,
+                        4.207028999999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1777,
+                        0.0033000000000000806,
+                        0.34729999999999994
+                    ],
+                    "xyz": [
+                        0.9557119999999991,
+                        -1.624968498441739,
+                        4.207029
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3472999999999999,
+                        0.1777000000000001,
+                        0.0032999999999999623
+                    ],
+                    "xyz": [
+                        0.9294079999999993,
+                        1.6401551199225037,
+                        4.207029
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"D. Geist and R. Kloss and H. Follner\",\n    title = \"  Verfeinerung des $\\beta$-rhomboedrischen Bors\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1800\",\n    page_last = \"1802\",\n    pages = \"1800--1802\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.599998"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR105",
+            "aflow": "A_hR105_166_bc9h4i",
+            "strukturbericht": "None",
+            "mineral": "beta Boron"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        4.523
+                    ],
+                    [
+                        5.09,
+                        -0.0,
+                        3.116726103830014e-16
+                    ],
+                    [
+                        -4.1319583003231697e-16,
+                        6.748,
+                        4.1319583003231697e-16
+                    ]
+                ],
+                "a": 4.523,
+                "b": 5.09,
+                "c": 6.748,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 155.35292836
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.852,
+                        0.036,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.18323999999999988,
+                        1.687,
+                        3.8535959999999996
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.648,
+                        0.536,
+                        0.25
+                    ],
+                    "xyz": [
+                        2.72824,
+                        1.687,
+                        2.930904
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14800000000000002,
+                        0.9640000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        4.90676,
+                        5.061,
+                        0.6694040000000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35199999999999987,
+                        0.46399999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        2.3617599999999994,
+                        5.061,
+                        1.5920959999999997
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.328,
+                        0.186,
+                        0.063
+                    ],
+                    "xyz": [
+                        0.9467399999999999,
+                        0.425124,
+                        1.483544
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.172,
+                        0.6859999999999999,
+                        0.43700000000000006
+                    ],
+                    "xyz": [
+                        3.4917399999999996,
+                        2.9488760000000003,
+                        0.7779560000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6719999999999999,
+                        0.8140000000000002,
+                        0.563
+                    ],
+                    "xyz": [
+                        4.143260000000001,
+                        3.799124,
+                        3.0394560000000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8280000000000001,
+                        0.314,
+                        0.9370000000000002
+                    ],
+                    "xyz": [
+                        1.5982599999999996,
+                        6.322876000000002,
+                        3.7450440000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6719999999999999,
+                        0.8140000000000003,
+                        0.9370000000000002
+                    ],
+                    "xyz": [
+                        4.1432600000000015,
+                        6.322876000000002,
+                        3.0394560000000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8280000000000001,
+                        0.31400000000000006,
+                        0.563
+                    ],
+                    "xyz": [
+                        1.59826,
+                        3.799124,
+                        3.7450440000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.328,
+                        0.18599999999999997,
+                        0.43700000000000006
+                    ],
+                    "xyz": [
+                        0.9467399999999996,
+                        2.9488760000000003,
+                        1.4835440000000002
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.172,
+                        0.6859999999999999,
+                        0.063
+                    ],
+                    "xyz": [
+                        3.4917399999999996,
+                        0.425124,
+                        0.7779560000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05,
+                        0.39000000000000007,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.9851000000000003,
+                        1.687,
+                        0.2261500000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45,
+                        0.8900000000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        4.530100000000001,
+                        1.687,
+                        2.03535
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.95,
+                        0.61,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.1048999999999993,
+                        5.061,
+                        4.296849999999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.55,
+                        0.10999999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.5598999999999996,
+                        5.061,
+                        2.4876500000000004
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. H. Herbstein and J. Smuts\",\n    title = \"  Comparison of X-ray and neutron-diffraction refinements of the structure of cementite Fe$_3$C\",\n    journal = \" Acta Crystallographica\",\n    volume = \"17\",\n    year = \"1964\",\n    page_first = \"1331\",\n    page_last = \"1332\",\n    pages = \"1331--1332\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.618748"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "AB3_oP16_62_c_cd",
+            "strukturbericht": "D0_11",
+            "mineral": "Cementite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.015,
+                        4.015,
+                        -3.505
+                    ],
+                    [
+                        4.015,
+                        -4.015,
+                        -3.505
+                    ],
+                    [
+                        -4.014999999999999,
+                        -4.015,
+                        3.5049999999999994
+                    ]
+                ],
+                "a": 6.672741190845033,
+                "b": 6.672741190845033,
+                "c": 6.6727411908450325,
+                "alpha": 106.01625315096942,
+                "beta": 106.01625315096943,
+                "gamma": 116.62697103364282,
+                "volume": 226.00555449999993
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.220446049250313e-16,
+                        -2.220446049250313e-16,
+                        -5.2575
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.2499999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -4.014999999999999,
+                        -4.015,
+                        1.7525000000000004
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.24999999999999994,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -4.014999999999999,
+                        2.2287727219350016e-16,
+                        -1.7525000000000004
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999978,
+                        0.7499999999999998,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        1.335598298624063e-15,
+                        -4.014999999999999,
+                        -1.7524999999999993
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.821,
+                        0.32099999999999984,
+                        0.1419999999999998
+                    ],
+                    "xyz": [
+                        -2.577629999999999,
+                        1.4373700000000011,
+                        -3.5049999999999994
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32099999999999984,
+                        0.17899999999999974,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -2.5776299999999988,
+                        -1.4373699999999987,
+                        5.540012892879532e-16
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.679,
+                        0.821,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -1.4373699999999996,
+                        -2.577629999999999,
+                        -3.505000000000001
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17900000000000005,
+                        0.679,
+                        0.8580000000000001
+                    ],
+                    "xyz": [
+                        -1.4373699999999996,
+                        -5.45237,
+                        -3.769962120259152e-16
+                    ],
+                    "label": "Tl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R.R. Yadav and R. P. Ram and S Bhan\",\n    title = \"  On the Thallium-Selenium-Tellurium System\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"67\",\n    year = \"1976\",\n    page_first = \"173\",\n    page_last = \"177\",\n    pages = \"173--177\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.638679"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "AB_tI16_140_ab_h",
+            "strukturbericht": "B37",
+            "mineral": "I4/mcm"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.417,
+                        0.0,
+                        3.316955855490606e-16
+                    ],
+                    [
+                        -3.316955855490606e-16,
+                        5.417,
+                        3.316955855490606e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.417
+                    ]
+                ],
+                "a": 5.417,
+                "b": 5.417,
+                "c": 5.417,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 158.95584671299997
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.7085,
+                        2.7085,
+                        3.316955855490606e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.658477927745303e-16,
+                        2.7085,
+                        2.7085
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.7085,
+                        0.0,
+                        2.7085
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3851,
+                        0.3851,
+                        0.3851
+                    ],
+                    "xyz": [
+                        2.0860867,
+                        2.0860867,
+                        2.0860867
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8851,
+                        0.1149,
+                        0.6149
+                    ],
+                    "xyz": [
+                        4.7945867,
+                        0.6224133,
+                        3.3309133
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6149,
+                        0.8851,
+                        0.1149
+                    ],
+                    "xyz": [
+                        3.3309132999999993,
+                        4.7945867,
+                        0.6224133000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1149,
+                        0.6149,
+                        0.8851
+                    ],
+                    "xyz": [
+                        0.6224132999999997,
+                        3.3309132999999997,
+                        4.7945867
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6149,
+                        0.6149,
+                        0.6149
+                    ],
+                    "xyz": [
+                        3.3309132999999997,
+                        3.3309132999999997,
+                        3.3309133
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1149,
+                        0.8851,
+                        0.3851
+                    ],
+                    "xyz": [
+                        0.6224132999999996,
+                        4.7945867,
+                        2.0860867
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3851,
+                        0.1149,
+                        0.8851
+                    ],
+                    "xyz": [
+                        2.0860867,
+                        0.6224133,
+                        4.7945867
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8851,
+                        0.3851,
+                        0.1149
+                    ],
+                    "xyz": [
+                        4.7945867,
+                        2.0860867,
+                        0.6224133000000004
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Crystal structure refinement of a weakly anisotropic pyrite\",\n    journal = \" American Mineralogist\",\n    volume = \"62\",\n    year = \"1977\",\n    page_first = \"1168\",\n    page_last = \"1172\",\n    pages = \"1168--1172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.651496"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP12",
+            "aflow": "AB2_cP12_205_a_c",
+            "strukturbericht": "C2",
+            "mineral": "Pyrite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.67
+                    ],
+                    [
+                        3.73,
+                        -0.0,
+                        2.283966280409814e-16
+                    ],
+                    [
+                        -1.8650000000000004,
+                        7.36,
+                        3.3647170806573526e-16
+                    ]
+                ],
+                "a": 3.67,
+                "b": 3.73,
+                "c": 7.592616479185552,
+                "alpha": 104.21926721694828,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 100.751776
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.06099999999999997,
+                        0.12199999999999994
+                    ],
+                    "xyz": [
+                        -4.5601300513453654e-17,
+                        0.8979199999999996,
+                        0.9175
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.9390000000000001,
+                        0.8780000000000001
+                    ],
+                    "xyz": [
+                        1.8649999999999995,
+                        6.462080000000001,
+                        2.752500000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8649999999999998,
+                        3.68,
+                        0.9175000000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        3.68,
+                        2.7525000000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.39599999999999996,
+                        0.7919999999999999
+                    ],
+                    "xyz": [
+                        -2.586419967087749e-16,
+                        5.82912,
+                        0.9175000000000003
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.6039999999999999,
+                        0.20799999999999974
+                    ],
+                    "xyz": [
+                        1.865,
+                        1.5308799999999982,
+                        2.7525
+                    ],
+                    "label": "Zr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. G. Cotter and J. A. Kohn and R. A. Potter\",\n    title = \"  Physical and X-Ray Study of the Disilicides of Titanium, Zirconium, and Hafnium\",\n    journal = \" Journal of the American Ceramic Society\",\n    volume = \"39\",\n    year = \"1956\",\n    page_first = \"11\",\n    page_last = \"12\",\n    pages = \"11--12\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.664359"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC12",
+            "aflow": "A2B_oC12_63_2c_c",
+            "strukturbericht": "C49",
+            "mineral": "Zirconium Disilicide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.7414999999999994,
+                        -3.7415,
+                        -8.881784197001252e-16
+                    ],
+                    [
+                        -3.7415,
+                        0.0,
+                        -3.7415000000000003
+                    ],
+                    [
+                        4.440892098500626e-16,
+                        -3.7415,
+                        -3.7415000000000003
+                    ]
+                ],
+                "a": 5.291280043618935,
+                "b": 5.291280043618935,
+                "c": 5.291280043618935,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 104.75318689674998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.8749999999999997,
+                        0.8750000000000002
+                    ],
+                    "xyz": [
+                        -6.547624999999998,
+                        -6.547625000000001,
+                        -6.547625000000001
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Na",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.12500000000000008,
+                        0.12499999999999993
+                    ],
+                    "xyz": [
+                        -0.9353750000000002,
+                        -0.9353749999999997,
+                        -0.9353750000000003
+                    ],
+                    "label": "Na"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.6249999999999999,
+                        0.625
+                    ],
+                    "xyz": [
+                        -4.676874999999999,
+                        -4.676875,
+                        -4.676875000000001
+                    ],
+                    "label": "Tl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Tl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.3750000000000002,
+                        0.3750000000000001
+                    ],
+                    "xyz": [
+                        -2.8061250000000006,
+                        -2.806125,
+                        -2.8061250000000015
+                    ],
+                    "label": "Tl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. Kuriyama and S. Saito and K. Iwamura\",\n    title = \"  Ultrasonic study on the elastic moduli of the NaTl (B32) structure\",\n    journal = \" Journal of Physics and Chemistry of Solids\",\n    volume = \"40\",\n    year = \"1979\",\n    page_first = \"457\",\n    page_last = \"461\",\n    pages = \"457--461\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.707757"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF16",
+            "aflow": "AB_cF16_227_a_b",
+            "strukturbericht": "B32",
+            "mineral": "Zintl Phase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.8082603161789503,
+                        -5.117,
+                        0.9260253757724467
+                    ],
+                    [
+                        -2.8082603161789508,
+                        5.117,
+                        0.9260253757724474
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.148
+                    ]
+                ],
+                "a": 5.9099524532774375,
+                "b": 5.9099524532774375,
+                "c": 6.148,
+                "alpha": 99.01477407354402,
+                "beta": 99.01477407354402,
+                "gamma": 119.95468421821354,
+                "volume": 176.69189739386704
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8338000000000001,
+                        0.16619999999999996,
+                        3.8741615054779534e-18
+                    ],
+                    "xyz": [
+                        -2.8082603161789508,
+                        -3.4161092,
+                        0.9260253757724468
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16620000000000001,
+                        0.8338000000000001,
+                        1.943607619294537e-17
+                    ],
+                    "xyz": [
+                        -2.808260316178951,
+                        3.4161092000000006,
+                        0.9260253757724473
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7853,
+                        0.7853000000000001,
+                        0.7737
+                    ],
+                    "xyz": [
+                        -4.410653652590661,
+                        6.532264507086438e-16,
+                        -3.3022921448117946
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2147,
+                        0.21470000000000003,
+                        0.22629999999999995
+                    ],
+                    "xyz": [
+                        -1.2058669797672414,
+                        5.689995141722193e-17,
+                        -0.9936571036433108
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42689,
+                        0.06951000000000002,
+                        0.7752
+                    ],
+                    "xyz": [
+                        -1.394020420951231,
+                        -1.8287134600000001,
+                        -4.306250603466557
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.93049,
+                        0.57311,
+                        0.2247999999999999
+                    ],
+                    "xyz": [
+                        -4.22250021140667,
+                        -1.8287134599999997,
+                        0.010301355011451916
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.57311,
+                        0.93049,
+                        0.2248
+                    ],
+                    "xyz": [
+                        -4.22250021140667,
+                        1.8287134600000003,
+                        0.010301355011451678
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.06950999999999996,
+                        0.42689000000000005,
+                        0.7752
+                    ],
+                    "xyz": [
+                        -1.3940204209512312,
+                        1.8287134600000003,
+                        -4.306250603466557
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. I. Troyanov\",\n    title = \"  The crystal structure of titanium(II) tetrachloroaluminate Ti(AlCl$_4$)$_2$ and refinement of the crystal structure of AlCl$_3$\",\n    journal = \" (Russian) Journal of Inorganic Chemistry (translated from Zhurnal Neorganicheskoi Khimii)\",\n    volume = \"37\",\n    year = \"1992\",\n    page_first = \"121\",\n    page_last = \"124\",\n    pages = \"121--124\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.720480"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC16",
+            "aflow": "AB3_mC16_12_g_ij",
+            "strukturbericht": "D0_15",
+            "mineral": "Aluminum trichloride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2280000000000002,
+                        -2.126958391694582,
+                        -0.0
+                    ],
+                    [
+                        1.2279999999999993,
+                        -2.126958391694582,
+                        -0.0
+                    ],
+                    [
+                        -2.220446049250313e-16,
+                        -1.4179722611297212,
+                        3.3480000000000008
+                    ]
+                ],
+                "a": 2.4560000000000004,
+                "b": 2.456,
+                "c": 3.635897321615854,
+                "alpha": 70.26055611118119,
+                "beta": 70.26055611118119,
+                "gamma": 59.999999999999986,
+                "volume": 17.489315243886338
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8333300000000002,
+                        0.8333300000000001,
+                        0.5000099999999996
+                    ],
+                    "xyz": [
+                        -1.0003848949224903e-15,
+                        -4.253916783389164,
+                        1.6740334799999992
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.16667000000000032,
+                        0.16666999999999998,
+                        0.4999899999999995
+                    ],
+                    "xyz": [
+                        -6.673921326694197e-16,
+                        -1.4179722611297212,
+                        1.6739665199999987
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Lipson and A. R. Stokes\",\n    title = \"  The structure of graphite\",\n    journal = \" Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences\",\n    volume = \"181\",\n    year = \"1942\",\n    page_first = \"101\",\n    page_last = \"105\",\n    pages = \"101--105\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.731344"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR2",
+            "aflow": "A_hR2_166_c",
+            "strukturbericht": "None",
+            "mineral": "rhombohedral graphite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.8102,
+                        0.0,
+                        -1.720751217481946e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -3.0265
+                    ],
+                    [
+                        3.2195964349583915e-16,
+                        -5.258,
+                        -3.2195964349583915e-16
+                    ]
+                ],
+                "a": 2.8102,
+                "b": 3.0265,
+                "c": 5.258,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 44.7196596374
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.8102,
+                        -2.629,
+                        -2.2698750000000003
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Jing Zhu Hu\",\n    title = \"  A New High Pressure Phase of CdTe\",\n    journal = \" Solid State Communications\",\n    volume = \"63\",\n    year = \"1987\",\n    page_first = \"471\",\n    page_last = \"474\",\n    pages = \"471--474\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.736789"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP2",
+            "aflow": "AB_oP2_25_b_a",
+            "strukturbericht": "None",
+            "mineral": "High Pressure Cadmuum Telluride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        2.74
+                    ],
+                    [
+                        4.75,
+                        -0.0,
+                        2.9085361479749637e-16
+                    ],
+                    [
+                        -2.9085361479749637e-16,
+                        4.75,
+                        2.9085361479749637e-16
+                    ]
+                ],
+                "a": 2.74,
+                "b": 4.75,
+                "c": 4.75,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 61.821250000000006
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.336,
+                        0.664
+                    ],
+                    "xyz": [
+                        1.5959999999999999,
+                        3.1540000000000004,
+                        2.74
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.836,
+                        0.8359999999999999
+                    ],
+                    "xyz": [
+                        3.970999999999999,
+                        3.970999999999999,
+                        1.3700000000000006
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.16399999999999998,
+                        0.16400000000000015
+                    ],
+                    "xyz": [
+                        0.7789999999999999,
+                        0.7790000000000007,
+                        1.37
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Be",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.310085295445102e-32,
+                        0.6639999999999998,
+                        0.33599999999999997
+                    ],
+                    "xyz": [
+                        3.153999999999999,
+                        1.5959999999999999,
+                        2.9085361479749637e-16
+                    ],
+                    "label": "Be"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.476162788490069e-33,
+                        0.30999999999999994,
+                        0.30999999999999994
+                    ],
+                    "xyz": [
+                        1.4724999999999997,
+                        1.4724999999999997,
+                        1.8032924117444774e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8099999999999999,
+                        0.18999999999999997
+                    ],
+                    "xyz": [
+                        3.8474999999999997,
+                        0.9024999999999999,
+                        1.3700000000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.19,
+                        0.8099999999999999
+                    ],
+                    "xyz": [
+                        0.9024999999999997,
+                        3.8474999999999997,
+                        1.3700000000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.69,
+                        0.69
+                    ],
+                    "xyz": [
+                        3.2775,
+                        3.2775,
+                        2.74
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Deane K. Smith and Carl F. Cline and Stanley B. Austerman\",\n    title = \"  The Crystal Structure of $\\beta$-Beryllia\",\n    journal = \" Acta Crystallographica\",\n    volume = \"18\",\n    year = \"1965\",\n    page_first = \"393\",\n    page_last = \"397\",\n    pages = \"393--397\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.747218"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP8",
+            "aflow": "AB_tP8_136_g_f",
+            "strukturbericht": "None",
+            "mineral": "beta beryllia"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.2323,
+                        -6.433,
+                        0.0
+                    ],
+                    [
+                        -5.2323,
+                        6.433,
+                        0.0
+                    ],
+                    [
+                        5.2323,
+                        0.0,
+                        -12.243
+                    ]
+                ],
+                "a": 8.292192248736157,
+                "b": 8.292192248736157,
+                "c": 13.314203404259677,
+                "alpha": 104.35747311036108,
+                "beta": 104.35747311036108,
+                "gamma": 101.75342723138243,
+                "volume": 824.1837231474001
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75993,
+                        0.85457,
+                        0.9028
+                    ],
+                    "xyz": [
+                        -3.723827910000001,
+                        0.60881912,
+                        -11.052980400000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45177,
+                        0.85713,
+                        0.5972
+                    ],
+                    "xyz": [
+                        -3.7238279100000002,
+                        2.6076808799999993,
+                        -7.3115196
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64543,
+                        0.74007,
+                        0.5972
+                    ],
+                    "xyz": [
+                        -4.124622090000001,
+                        0.60881912,
+                        -7.3115196
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.64287,
+                        0.04823000000000008,
+                        0.9028
+                    ],
+                    "xyz": [
+                        1.1076779099999996,
+                        -3.82531912,
+                        -11.052980400000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24007000000000012,
+                        0.14543000000000003,
+                        0.0972
+                    ],
+                    "xyz": [
+                        -1.5084720900000008,
+                        -0.6088191200000006,
+                        -1.1900196
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.54823,
+                        0.14287000000000002,
+                        0.40279999999999994
+                    ],
+                    "xyz": [
+                        -1.5084720900000006,
+                        -2.6076808799999998,
+                        -4.931480399999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35457000000000016,
+                        0.25993000000000005,
+                        0.4028000000000001
+                    ],
+                    "xyz": [
+                        -1.1076779100000007,
+                        -0.6088191200000006,
+                        -4.931480400000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35713000000000006,
+                        0.9517700000000001,
+                        0.09720000000000005
+                    ],
+                    "xyz": [
+                        -6.339977910000001,
+                        3.8253191200000005,
+                        -1.1900196000000007
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22627000000000008,
+                        0.6800700000000001,
+                        0.4918799999999999
+                    ],
+                    "xyz": [
+                        -2.1685790580000015,
+                        2.9192953999999998,
+                        -6.022086839999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6881900000000001,
+                        0.7343900000000001,
+                        0.008120000000000075
+                    ],
+                    "xyz": [
+                        -7.400879058000001,
+                        0.29720460000000004,
+                        -0.09941316000000092
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8199299999999998,
+                        0.2737299999999997,
+                        0.008119999999999683
+                    ],
+                    "xyz": [
+                        -5.679870942,
+                        -3.5137046000000005,
+                        -0.09941315999999613
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.76561,
+                        0.8118099999999999,
+                        0.49188000000000004
+                    ],
+                    "xyz": [
+                        -5.679870942,
+                        0.29720459999999976,
+                        -6.022086840000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.77373,
+                        0.31993000000000005,
+                        0.5081200000000001
+                    ],
+                    "xyz": [
+                        -3.063720942,
+                        -2.9192954,
+                        -6.220913160000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31181000000000003,
+                        0.26560999999999996,
+                        0.9918799999999999
+                    ],
+                    "xyz": [
+                        2.1685790579999993,
+                        -0.29720460000000054,
+                        -12.14358684
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18007000000000029,
+                        0.7262700000000004,
+                        0.9918800000000003
+                    ],
+                    "xyz": [
+                        0.4475709419999977,
+                        3.513704600000001,
+                        -12.143586840000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2343900000000001,
+                        0.18819000000000013,
+                        0.5081199999999999
+                    ],
+                    "xyz": [
+                        0.4475709419999982,
+                        -0.29720459999999965,
+                        -6.220913159999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17762,
+                        0.73806,
+                        0.34763999999999995
+                    ],
+                    "xyz": [
+                        -2.9721556920000003,
+                        3.60531052,
+                        -4.256156519999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8904200000000001,
+                        0.8299799999999997,
+                        0.15235999999999983
+                    ],
+                    "xyz": [
+                        -8.204455692,
+                        -0.3888105200000029,
+                        -1.865343479999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7619400000000001,
+                        0.3223800000000001,
+                        0.15236000000000005
+                    ],
+                    "xyz": [
+                        -4.876294308000001,
+                        -2.82768948,
+                        -1.8653434800000006
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6700200000000002,
+                        0.60958,
+                        0.3476399999999999
+                    ],
+                    "xyz": [
+                        -4.876294308000001,
+                        -0.3888105200000014,
+                        -4.2561565199999984
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8223800000000002,
+                        0.26194000000000006,
+                        0.65236
+                    ],
+                    "xyz": [
+                        -2.260144308000001,
+                        -3.605310520000001,
+                        -7.986843480000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10958000000000012,
+                        0.17002000000000017,
+                        0.84764
+                    ],
+                    "xyz": [
+                        2.9721556919999985,
+                        0.38881052000000027,
+                        -10.37765652
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23805999999999994,
+                        0.6776199999999999,
+                        0.8476400000000001
+                    ],
+                    "xyz": [
+                        -0.3560056919999987,
+                        2.8276894799999996,
+                        -10.37765652
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32997999999999994,
+                        0.3904199999999999,
+                        0.6523599999999999
+                    ],
+                    "xyz": [
+                        -0.35600569199999926,
+                        0.38881051999999977,
+                        -7.986843479999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24887000000000004,
+                        0.5640900000000002,
+                        0.24106000000000005
+                    ],
+                    "xyz": [
+                        -2.9923523700000016,
+                        2.027810260000001,
+                        -2.9512975800000008
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82303,
+                        0.007810000000000032,
+                        0.25894
+                    ],
+                    "xyz": [
+                        -2.9923523700000008,
+                        -5.244310260000001,
+                        -3.1702024200000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9359099999999999,
+                        0.2511299999999999,
+                        0.25893999999999984
+                    ],
+                    "xyz": [
+                        -4.856097630000001,
+                        -4.40518974,
+                        -3.170202419999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49219,
+                        0.6769700000000001,
+                        0.24105999999999994
+                    ],
+                    "xyz": [
+                        -4.856097630000001,
+                        1.1886897400000003,
+                        -2.9512975799999994
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75113,
+                        0.4359099999999998,
+                        0.7589399999999996
+                    ],
+                    "xyz": [
+                        -2.2399476300000005,
+                        -2.027810260000001,
+                        -9.291702419999995
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17696999999999996,
+                        0.99219,
+                        0.7410599999999999
+                    ],
+                    "xyz": [
+                        -2.23994763,
+                        5.244310260000001,
+                        -9.07279758
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.06409000000000031,
+                        0.7488700000000003,
+                        0.7410600000000003
+                    ],
+                    "xyz": [
+                        -0.3762023700000019,
+                        4.405189739999999,
+                        -9.072797580000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5078100000000001,
+                        0.32302999999999993,
+                        0.7589399999999998
+                    ],
+                    "xyz": [
+                        -0.37620237000000134,
+                        -1.1886897400000012,
+                        -9.291702419999998
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Steven J. Rettig and James Trotter\",\n    title = \"  Refinement of the structure of orthorhombic sulfur, $\\alpha$-S$_8$\",\n    journal = \" Acta Crystallographic C\",\n    volume = \"43\",\n    year = \"1987\",\n    page_first = \"2260\",\n    page_last = \"2262\",\n    pages = \"2260--2262\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.896086"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oF128",
+            "aflow": "A_oF128_70_4h",
+            "strukturbericht": "A16",
+            "mineral": "alpha"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.183
+                    ],
+                    [
+                        -2.7025000000000015,
+                        -4.680867307454892,
+                        -6.619215949391444e-16
+                    ],
+                    [
+                        -2.702499999999999,
+                        4.680867307454892,
+                        3.309607974695722e-16
+                    ]
+                ],
+                "a": 4.183,
+                "b": 5.405000000000002,
+                "c": 5.405,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 105.83026725398801
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.66667,
+                        0.3333399999999999
+                    ],
+                    "xyz": [
+                        -2.702527025,
+                        -1.5602734995939396,
+                        -4.183
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.7945414262673561e-32,
+                        0.33333999999999997,
+                        0.6666700000000001
+                    ],
+                    "xyz": [
+                        -2.7025270249999997,
+                        1.5602734995939396,
+                        -3.3096079747188462e-21
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -2.7025000000000006,
+                        1.0393613319903165e-15,
+                        -2.0915000000000004
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        2.425143460242815e-17
+                    ],
+                    "xyz": [
+                        -1.3512500000000007,
+                        -2.340433653727446,
+                        -2.0915000000000004
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        3.657540307668011e-17,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -1.3512499999999992,
+                        2.340433653727445,
+                        -2.0915
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Werner Haucke\",\n    title = \"  Kristallstruktur von CaZn$_5$ und CaCu$_5$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"244\",\n    year = \"1940\",\n    page_first = \"17\",\n    page_last = \"22\",\n    pages = \"17--22\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.909441"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB5_hP6_191_a_cg",
+            "strukturbericht": "D2_d",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.699999999999998,
+                        -4.7,
+                        4.699999999999999
+                    ],
+                    [
+                        -4.7,
+                        4.7,
+                        -4.7
+                    ],
+                    [
+                        4.7,
+                        -4.7,
+                        -4.7
+                    ]
+                ],
+                "a": 8.140638795573722,
+                "b": 8.140638795573723,
+                "c": 8.140638795573723,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.4712206344907,
+                "volume": 415.29200000000003
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -4.7
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4999999999999999,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        1.254552017826427e-15,
+                        -4.7,
+                        -4.699999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.9999999999999998,
+                        0.49999999999999994
+                    ],
+                    "xyz": [
+                        -4.699999999999998,
+                        -1.8318679906315082e-16,
+                        -4.7
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.034399999999999986,
+                        0.7843999999999998,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.323359999999999,
+                        -1.1102230246251565e-15,
+                        -7.049999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4655999999999998,
+                        0.7155999999999998,
+                        0.24999999999999994
+                    ],
+                    "xyz": [
+                        -4.376639999999997,
+                        2.609024107869118e-16,
+                        -2.35
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.03439999999999982,
+                        0.7843999999999999
+                    ],
+                    "xyz": [
+                        1.815774197666542e-15,
+                        -7.050000000000001,
+                        -0.32335999999999926
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999978,
+                        0.4655999999999998,
+                        0.7155999999999999
+                    ],
+                    "xyz": [
+                        2.0255974675364995e-15,
+                        -2.3499999999999996,
+                        -4.37664
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7844,
+                        0.75,
+                        0.03440000000000001
+                    ],
+                    "xyz": [
+                        -7.049999999999999,
+                        -0.32335999999999987,
+                        -6.59060583885207e-16
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7156,
+                        0.24999999999999997,
+                        0.4656
+                    ],
+                    "xyz": [
+                        -2.3499999999999988,
+                        -4.376640000000001,
+                        -5.490008447850414e-16
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9656,
+                        0.2156,
+                        0.25
+                    ],
+                    "xyz": [
+                        -4.376639999999999,
+                        -4.7,
+                        2.3499999999999996
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5344,
+                        0.2843999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -0.32335999999999854,
+                        -4.700000000000001,
+                        -2.3499999999999996
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.9656,
+                        0.2155999999999999
+                    ],
+                    "xyz": [
+                        -4.7,
+                        2.350000000000001,
+                        -4.37664
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5344,
+                        0.28440000000000004
+                    ],
+                    "xyz": [
+                        -4.699999999999998,
+                        -2.3500000000000005,
+                        -0.3233600000000009
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2155999999999999,
+                        0.24999999999999967,
+                        0.9655999999999999
+                    ],
+                    "xyz": [
+                        2.3500000000000023,
+                        -4.376640000000001,
+                        -4.699999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2844,
+                        0.7499999999999998,
+                        0.5343999999999999
+                    ],
+                    "xyz": [
+                        -2.349999999999999,
+                        -0.32336000000000037,
+                        -4.699999999999999
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5619999999999998,
+                        0.5369999999999998,
+                        0.7749999999999998
+                    ],
+                    "xyz": [
+                        -1.5227999999999984,
+                        -3.7599999999999993,
+                        -3.525
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.762,
+                        0.28699999999999987,
+                        0.7250000000000001
+                    ],
+                    "xyz": [
+                        -1.5227999999999975,
+                        -5.6400000000000015,
+                        -1.1750000000000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.738,
+                        0.9630000000000001,
+                        0.024999999999999894
+                    ],
+                    "xyz": [
+                        -7.877199999999999,
+                        0.9400000000000011,
+                        -1.1750000000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9380000000000001,
+                        0.21300000000000008,
+                        0.475
+                    ],
+                    "xyz": [
+                        -3.177199999999999,
+                        -5.640000000000001,
+                        1.1749999999999994
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7749999999999999,
+                        0.5619999999999998,
+                        0.5369999999999997
+                    ],
+                    "xyz": [
+                        -3.759999999999999,
+                        -3.524999999999999,
+                        -1.5227999999999988
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.02499999999999991,
+                        0.7379999999999997,
+                        0.963
+                    ],
+                    "xyz": [
+                        0.9400000000000022,
+                        -1.1750000000000012,
+                        -7.877199999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.475,
+                        0.938,
+                        0.21300000000000005
+                    ],
+                    "xyz": [
+                        -5.639999999999999,
+                        1.1749999999999996,
+                        -3.1772000000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7250000000000001,
+                        0.762,
+                        0.28700000000000014
+                    ],
+                    "xyz": [
+                        -5.639999999999999,
+                        -1.1750000000000012,
+                        -1.5228000000000013
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5369999999999999,
+                        0.7749999999999999,
+                        0.5619999999999998
+                    ],
+                    "xyz": [
+                        -3.524999999999999,
+                        -1.5227999999999995,
+                        -3.76
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.21299999999999986,
+                        0.47499999999999976,
+                        0.9380000000000001
+                    ],
+                    "xyz": [
+                        1.1750000000000027,
+                        -3.177200000000001,
+                        -5.640000000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2869999999999998,
+                        0.7249999999999999,
+                        0.762
+                    ],
+                    "xyz": [
+                        -1.1749999999999983,
+                        -1.5228,
+                        -5.640000000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.963,
+                        0.024999999999999974,
+                        0.7380000000000001
+                    ],
+                    "xyz": [
+                        -1.1749999999999978,
+                        -7.877200000000001,
+                        0.9399999999999993
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.43799999999999983,
+                        0.46299999999999975,
+                        0.22499999999999992
+                    ],
+                    "xyz": [
+                        -3.177199999999998,
+                        -0.9400000000000001,
+                        -1.1749999999999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23799999999999988,
+                        0.7129999999999999,
+                        0.2749999999999998
+                    ],
+                    "xyz": [
+                        -3.1771999999999996,
+                        0.9400000000000008,
+                        -3.5249999999999995
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2619999999999999,
+                        0.036999999999999596,
+                        0.9750000000000001
+                    ],
+                    "xyz": [
+                        3.177200000000003,
+                        -5.640000000000002,
+                        -3.5249999999999995
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.061999999999999944,
+                        0.7869999999999997,
+                        0.525
+                    ],
+                    "xyz": [
+                        -1.522799999999998,
+                        0.9399999999999986,
+                        -5.874999999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22499999999999998,
+                        0.43799999999999983,
+                        0.46299999999999997
+                    ],
+                    "xyz": [
+                        -0.9399999999999986,
+                        -1.1750000000000005,
+                        -3.1771999999999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9750000000000001,
+                        0.26200000000000007,
+                        0.03700000000000006
+                    ],
+                    "xyz": [
+                        -5.639999999999999,
+                        -3.5250000000000004,
+                        3.177199999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5249999999999999,
+                        0.06199999999999985,
+                        0.7869999999999999
+                    ],
+                    "xyz": [
+                        0.9400000000000014,
+                        -5.875,
+                        -1.5228
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.275,
+                        0.2379999999999998,
+                        0.7129999999999999
+                    ],
+                    "xyz": [
+                        0.9400000000000005,
+                        -3.525000000000001,
+                        -3.1771999999999987
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.46299999999999997,
+                        0.22499999999999995,
+                        0.4380000000000001
+                    ],
+                    "xyz": [
+                        -1.174999999999998,
+                        -3.1772000000000005,
+                        -0.9400000000000011
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7869999999999999,
+                        0.5249999999999998,
+                        0.061999999999999854
+                    ],
+                    "xyz": [
+                        -5.874999999999998,
+                        -1.5227999999999997,
+                        0.9400000000000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7130000000000001,
+                        0.27499999999999986,
+                        0.23799999999999993
+                    ],
+                    "xyz": [
+                        -3.5249999999999986,
+                        -3.177200000000001,
+                        0.9400000000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03699999999999981,
+                        0.975,
+                        0.2619999999999999
+                    ],
+                    "xyz": [
+                        -3.525,
+                        3.1772000000000014,
+                        -5.640000000000001
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Dachs\",\n    title = \"  Die Kristallstruktur des Bixbyits (Fe,Mn)$_2$O$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"107\",\n    year = \"1956\",\n    page_first = \"370\",\n    page_last = \"395\",\n    pages = \"370--395\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.941127"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI80",
+            "aflow": "AB3C6_cI80_206_a_d_e",
+            "strukturbericht": "D5_3",
+            "mineral": "Bixbyite (Mn,Fe)2O4"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.455499999999998,
+                        -4.4555,
+                        4.455499999999999
+                    ],
+                    [
+                        -4.4555,
+                        4.4555,
+                        -4.4555
+                    ],
+                    [
+                        4.4555,
+                        -4.4555,
+                        -4.4555
+                    ]
+                ],
+                "a": 7.717152373123131,
+                "b": 7.717152373123133,
+                "c": 7.717152373123133,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 353.79308101549987
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3642599999999998,
+                        0.36426000000000003,
+                        0.36426000000000014
+                    ],
+                    "xyz": [
+                        -1.6229604299999982,
+                        -1.6229604299999996,
+                        -1.622960430000002
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.0,
+                        0.6357400000000001
+                    ],
+                    "xyz": [
+                        -1.622960429999997,
+                        -7.28803957,
+                        1.6229604299999978
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.63574,
+                        1.1102230246251565e-16
+                    ],
+                    "xyz": [
+                        -7.288039569999996,
+                        -1.6229604299999996,
+                        1.6229604299999978
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6357399999999999,
+                        1.0,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.832539569999998,
+                        -2.8325395699999993,
+                        -6.078460430000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17915999999999987,
+                        0.8076400000000001,
+                        0.80764
+                    ],
+                    "xyz": [
+                        -0.7982473799999994,
+                        -0.798247379999999,
+                        -6.3986326600000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.3715200000000001,
+                        0.19236000000000011
+                    ],
+                    "xyz": [
+                        -5.253747379999997,
+                        -3.65725262,
+                        1.9431326599999983
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.1923600000000001,
+                        0.3715200000000002
+                    ],
+                    "xyz": [
+                        0.7982473800000004,
+                        -0.7982473800000004,
+                        -2.5123673400000013
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8208399999999999,
+                        0.6284799999999999,
+                        0.6284799999999999
+                    ],
+                    "xyz": [
+                        -3.6572526199999977,
+                        -3.6572526199999995,
+                        -1.9431326600000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8076399999999998,
+                        0.17915999999999993,
+                        0.8076399999999999
+                    ],
+                    "xyz": [
+                        -0.7982473799999982,
+                        -6.398632659999999,
+                        -0.7982473800000011
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37151999999999985,
+                        6.696398500139061e-18,
+                        0.19236000000000017
+                    ],
+                    "xyz": [
+                        -0.7982473799999978,
+                        -2.51236734,
+                        0.7982473799999983
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6284799999999998,
+                        0.82084,
+                        0.6284799999999999
+                    ],
+                    "xyz": [
+                        -3.6572526199999977,
+                        -1.943132659999999,
+                        -3.657252620000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19235999999999986,
+                        1.042044012903649e-16,
+                        0.3715200000000001
+                    ],
+                    "xyz": [
+                        0.7982473800000007,
+                        -2.512367339999999,
+                        -0.7982473800000015
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8076399999999998,
+                        0.8076399999999999,
+                        0.17916
+                    ],
+                    "xyz": [
+                        -6.398632659999997,
+                        -0.7982473799999996,
+                        -0.7982473800000013
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6284799999999997,
+                        0.6284799999999999,
+                        0.82084
+                    ],
+                    "xyz": [
+                        -1.9431326599999967,
+                        -3.6572526199999986,
+                        -3.6572526200000017
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37151999999999985,
+                        0.19235999999999998,
+                        1.8046563189102333e-17
+                    ],
+                    "xyz": [
+                        -2.5123673399999986,
+                        -0.7982473799999995,
+                        0.7982473799999991
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19235999999999986,
+                        0.37151999999999996,
+                        1.8605235755113123e-16
+                    ],
+                    "xyz": [
+                        -2.5123673399999977,
+                        0.7982473799999996,
+                        -0.7982473800000014
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7141200000000001,
+                        0.3224900000000002,
+                        0.3224900000000003
+                    ],
+                    "xyz": [
+                        -3.1817616599999985,
+                        -3.1817616600000007,
+                        0.30805326999999777
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.39163000000000026,
+                        0.6775100000000003
+                    ],
+                    "xyz": [
+                        1.27373834,
+                        -1.27373834,
+                        -4.763553270000002
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        0.6775099999999998,
+                        0.39163000000000003
+                    ],
+                    "xyz": [
+                        -5.729238339999997,
+                        -3.18176166,
+                        -0.30805327000000116
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2858799999999997,
+                        0.6083699999999999,
+                        0.6083700000000001
+                    ],
+                    "xyz": [
+                        -1.273738339999997,
+                        -1.2737383399999995,
+                        -4.147446730000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32248999999999994,
+                        0.7141200000000002,
+                        0.32249000000000017
+                    ],
+                    "xyz": [
+                        -3.181761659999999,
+                        0.30805327000000027,
+                        -3.181761660000002
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3916299999999999,
+                        8.053577661164171e-17,
+                        0.6775100000000001
+                    ],
+                    "xyz": [
+                        1.2737383400000006,
+                        -4.763553269999999,
+                        -1.2737383400000013
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6083699999999997,
+                        0.28587999999999986,
+                        0.6083700000000001
+                    ],
+                    "xyz": [
+                        -1.2737383399999966,
+                        -4.1474467299999995,
+                        -1.2737383400000013
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6775099999999996,
+                        2.6094475632333353e-18,
+                        0.3916299999999999
+                    ],
+                    "xyz": [
+                        -1.2737383399999975,
+                        -4.763553269999997,
+                        1.273738339999998
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32248999999999994,
+                        0.3224900000000003,
+                        0.7141200000000004
+                    ],
+                    "xyz": [
+                        0.30805327000000127,
+                        -3.1817616600000003,
+                        -3.1817616600000034
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6083699999999997,
+                        0.60837,
+                        0.28587999999999975
+                    ],
+                    "xyz": [
+                        -4.147446729999999,
+                        -1.2737383399999977,
+                        -1.2737383400000004
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3916299999999999,
+                        0.6775099999999998,
+                        9.472348247284581e-17
+                    ],
+                    "xyz": [
+                        -4.763553269999998,
+                        1.273738339999999,
+                        -1.2737383400000004
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6775099999999998,
+                        0.39163000000000014,
+                        1.0
+                    ],
+                    "xyz": [
+                        -0.3080532699999985,
+                        -5.729238339999998,
+                        -3.181761660000002
+                    ],
+                    "label": "Mn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. A. Oberteuffer and James A. Ibers\",\n    title = \"  A refinement of the atomic and thermal parameters of $\\alpha$-manganese from a single crystal\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"26\",\n    year = \"1970\",\n    page_first = \"1499\",\n    page_last = \"1504\",\n    pages = \"1499--1504\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.974898"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI58",
+            "aflow": "A_cI58_217_ac2g",
+            "strukturbericht": "A12",
+            "mineral": "alpha"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.52852824619954e-16,
+                        -4.1294,
+                        -2.52852824619954e-16
+                    ],
+                    [
+                        -4.078773788743801,
+                        0.0,
+                        0.820587978376809
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.4211
+                    ]
+                ],
+                "a": 4.1294,
+                "b": 4.1605,
+                "c": 7.4211,
+                "alpha": 101.3752,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 124.99275972296236
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.81756,
+                        0.30349000000000004
+                    ],
+                    "xyz": [
+                        -3.334642298725382,
+                        0.0,
+                        -1.5813497313982565
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.18243999999999982,
+                        0.69651
+                    ],
+                    "xyz": [
+                        -0.7441314900184183,
+                        0.0,
+                        -5.019162290224934
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41435999999999995,
+                        0.61902,
+                        0.82203
+                    ],
+                    "xyz": [
+                        -2.5248425507081875,
+                        -1.7110581839999999,
+                        -5.592406462625188
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41435999999999995,
+                        0.38098,
+                        0.17796999999999985
+                    ],
+                    "xyz": [
+                        -1.5539312380356132,
+                        -1.7110581839999999,
+                        -1.0081055589980024
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.84093,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.078773788743801,
+                        -3.472536342,
+                        -2.8899620216231914
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26141000000000003,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.0393868943719005,
+                        -1.0794664540000003,
+                        -7.010806010811596
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.248,
+                        0.97601,
+                        0.81073
+                    ],
+                    "xyz": [
+                        -3.980924005551837,
+                        -1.0240912000000002,
+                        -5.215606330224451
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.248,
+                        0.023989999999999956,
+                        0.18926999999999994
+                    ],
+                    "xyz": [
+                        -0.09784978319196354,
+                        -1.0240912000000002,
+                        -1.38490569139874
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28527,
+                        0.6143799999999999,
+                        0.35926
+                    ],
+                    "xyz": [
+                        -2.505917040328416,
+                        -1.1779939380000002,
+                        -2.1619515438448564
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28527,
+                        0.3856200000000001,
+                        0.64074
+                    ],
+                    "xyz": [
+                        -1.5728567484153848,
+                        -1.1779939380000002,
+                        -4.438560477778335
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.79804,
+                        0.51037,
+                        0.81198
+                    ],
+                    "xyz": [
+                        -2.0816837785611733,
+                        -3.295426376,
+                        -5.606981291475829
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.79804,
+                        0.48963,
+                        0.18801999999999985
+                    ],
+                    "xyz": [
+                        -1.997090010182627,
+                        -3.295426376,
+                        -0.9935307301473622
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. B. Boisen, Jr. and G. V. Gibbs and M. S. T. Bukowinski\",\n    title = \"  Framework silica structures generated using simulated annealing with a potential energy function based on an H$_6$Si$_2$O$_7$ molecule\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"21\",\n    year = \"1994\",\n    page_first = \"269\",\n    page_last = \"284\",\n    pages = \"269--284\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:13.984750"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mP12",
+            "aflow": "A2B_mP12_3_bc3e_2e",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5406450000000007,
+                        -2.6684754164269537,
+                        -3.773491935744748e-16
+                    ],
+                    [
+                        -1.5406449999999994,
+                        2.6684754164269537,
+                        1.886745967872374e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -15.11976
+                    ]
+                ],
+                "a": 3.081290000000001,
+                "b": 3.0812900000000005,
+                "c": 15.11976,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 124.31990746895119
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -7.55988
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.83325
+                    ],
+                    "xyz": [
+                        -1.5406604064500002,
+                        -0.8894829105575963,
+                        -12.59854002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.33325000000000005
+                    ],
+                    "xyz": [
+                        -1.5406604064499998,
+                        0.8894829105575965,
+                        -5.038660020000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.16649999999999998
+                    ],
+                    "xyz": [
+                        -1.5406604064500002,
+                        -0.8894829105575963,
+                        -2.51744004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.6665000000000001
+                    ],
+                    "xyz": [
+                        -1.5406604064499998,
+                        0.8894829105575965,
+                        -10.077320040000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.8746
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -13.223742096
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.37460000000000004
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.663862096000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.70785
+                    ],
+                    "xyz": [
+                        -1.5406604064500002,
+                        -0.8894829105575963,
+                        -10.702522115999999
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.20784999999999998
+                    ],
+                    "xyz": [
+                        -1.5406604064499998,
+                        0.8894829105575965,
+                        -3.1426421159999998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33334,
+                        0.04149999999999998
+                    ],
+                    "xyz": [
+                        -1.5406604064500002,
+                        -0.8894829105575963,
+                        -0.6274700399999998
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.5415
+                    ],
+                    "xyz": [
+                        -1.5406604064499998,
+                        0.8894829105575965,
+                        -8.18735004
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {A. Bauer and P. Reischauer and J. Kr\\\"{a}usslich and N. Schell and W. Matz and K. Goetz},\n    title = \"  Structure refinement of the silicon carbide polytypes 4H and 6H: unambiguous determination of the refinement parameters\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"57\",\n    year = \"2001\",\n    page_first = \"60\",\n    page_last = \"67\",\n    pages = \"60--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.000695"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP12",
+            "aflow": "AB_hP12_186_a2b_a2b",
+            "strukturbericht": "B6",
+            "mineral": "Moissanite-6H"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.0598549999999993,
+                        -2.059855,
+                        2.0598549999999998
+                    ],
+                    [
+                        -2.059855,
+                        2.059855,
+                        -2.059855
+                    ],
+                    [
+                        2.059855,
+                        -2.059855,
+                        -2.059855
+                    ]
+                ],
+                "a": 3.5677735162247894,
+                "b": 3.5677735162247903,
+                "c": 3.5677735162247903,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 34.95988065572581
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7998,
+                        0.7998000000000001,
+                        0.7998000000000001
+                    ],
+                    "xyz": [
+                        -1.6474720289999993,
+                        -1.647472029,
+                        -1.647472029000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5000000000000001,
+                        0.7002
+                    ],
+                    "xyz": [
+                        0.41238297099999993,
+                        -0.41238297099999993,
+                        -2.4722379710000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.7001999999999999,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -0.4123829709999993,
+                        -1.6474720289999996,
+                        -2.4722379710000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7001999999999997,
+                        0.9999999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.4722379709999984,
+                        -0.41238297099999977,
+                        -1.647472029000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2001999999999996,
+                        0.20019999999999982,
+                        0.20019999999999993
+                    ],
+                    "xyz": [
+                        -0.4123829709999988,
+                        -0.41238297099999943,
+                        -0.41238297100000043
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.2998
+                    ],
+                    "xyz": [
+                        -2.4722379709999993,
+                        -1.6474720290000002,
+                        0.4123829709999996
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.29979999999999996,
+                        1.0
+                    ],
+                    "xyz": [
+                        0.4123829710000011,
+                        -2.4722379709999998,
+                        -1.6474720290000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29979999999999973,
+                        2.4331981426533814e-17,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.4123829710000009,
+                        -1.6474720289999998,
+                        -0.41238297100000076
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. Crain and G. J. Ackland and S. J. Clark\",\n    title = \" Exotic structures of tetrahedral semiconductors\",\n    journal = \" Reports on Progress in Physics\",\n    volume = \"58\",\n    year = \"1995\",\n    page_first = \"705\",\n    page_last = \"754\",\n    pages = \"705--754\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.017077"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI16",
+            "aflow": "A_cI16_206_c",
+            "strukturbericht": "None",
+            "mineral": "BC8"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.9265,
+                        -2.9265,
+                        0.0
+                    ],
+                    [
+                        -2.9265,
+                        0.0,
+                        -2.9265
+                    ],
+                    [
+                        0.0,
+                        -2.9265,
+                        -2.9265
+                    ]
+                ],
+                "a": 4.138695990284862,
+                "b": 4.138695990284862,
+                "c": 4.138695990284862,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 50.12744636924999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Bi",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Bi"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.9265,
+                        -2.9265,
+                        -2.9265
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7499999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -4.389749999999999,
+                        -4.389749999999999,
+                        -4.389749999999999
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.46325,
+                        -1.46325,
+                        -1.46325
+                    ],
+                    "label": "F"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. Hund and R. Fricke\",\n    title = \"  Der Kristallbau von $\\alpha$-BiF$_3$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische Chemie},\n    volume = \"258\",\n    year = \"1949\",\n    page_first = \"198\",\n    page_last = \"204\",\n    pages = \"198--204\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.068844"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF16",
+            "aflow": "AB3_cF16_225_a_bc",
+            "strukturbericht": "D0_3",
+            "mineral": "alpha bismuth trifluoride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        4.5582
+                    ],
+                    [
+                        8.7966,
+                        -0.0,
+                        5.386364016689804e-16
+                    ],
+                    [
+                        -5.386364016689804e-16,
+                        8.7966,
+                        5.386364016689804e-16
+                    ]
+                ],
+                "a": 4.5582,
+                "b": 8.7966,
+                "c": 8.7966,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 352.71429800479194
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.06609,
+                        0.73933
+                    ],
+                    "xyz": [
+                        0.5813672939999995,
+                        6.503590278,
+                        4.5582
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.56609,
+                        0.76067
+                    ],
+                    "xyz": [
+                        4.9796672939999995,
+                        6.691309722,
+                        2.279100000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4339100000000001,
+                        0.23933000000000007
+                    ],
+                    "xyz": [
+                        3.8169327060000007,
+                        2.1052902780000005,
+                        2.2791000000000006
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.93391,
+                        0.26066999999999996
+                    ],
+                    "xyz": [
+                        8.215232706,
+                        2.2930097219999994,
+                        4.558200000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.26066999999999996,
+                        0.93391
+                    ],
+                    "xyz": [
+                        2.293009721999999,
+                        8.215232706,
+                        4.558200000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.76067,
+                        0.56609
+                    ],
+                    "xyz": [
+                        6.691309722,
+                        4.9796672939999995,
+                        2.279100000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.23933000000000004,
+                        0.4339100000000001
+                    ],
+                    "xyz": [
+                        2.105290278,
+                        3.8169327060000007,
+                        2.2791000000000006
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.73933,
+                        0.06609
+                    ],
+                    "xyz": [
+                        6.503590278,
+                        0.581367294,
+                        4.5582
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25202,
+                        0.18267000000000003,
+                        0.18267000000000003
+                    ],
+                    "xyz": [
+                        1.6068749220000003,
+                        1.6068749220000003,
+                        1.148757564
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24797999999999998,
+                        0.68267,
+                        0.31733
+                    ],
+                    "xyz": [
+                        6.005174922,
+                        2.791425078,
+                        1.1303424360000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24797999999999998,
+                        0.31733000000000006,
+                        0.68267
+                    ],
+                    "xyz": [
+                        2.791425078,
+                        6.005174922,
+                        1.1303424360000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25201999999999997,
+                        0.81733,
+                        0.81733
+                    ],
+                    "xyz": [
+                        7.1897250779999995,
+                        7.1897250779999995,
+                        1.1487575640000007
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7479799999999999,
+                        0.81733,
+                        0.81733
+                    ],
+                    "xyz": [
+                        7.1897250779999995,
+                        7.1897250779999995,
+                        3.4094424360000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75202,
+                        0.31733000000000006,
+                        0.68267
+                    ],
+                    "xyz": [
+                        2.791425078,
+                        6.005174922,
+                        3.427857564000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75202,
+                        0.68267,
+                        0.31733
+                    ],
+                    "xyz": [
+                        6.005174922,
+                        2.791425078,
+                        3.427857564000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.74798,
+                        0.18267000000000003,
+                        0.18267000000000003
+                    ],
+                    "xyz": [
+                        1.6068749220000003,
+                        1.6068749220000003,
+                        3.409442436
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.13122,
+                        0.46349
+                    ],
+                    "xyz": [
+                        1.1542898519999998,
+                        4.077136134,
+                        4.5582
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.63122,
+                        0.03650999999999999
+                    ],
+                    "xyz": [
+                        5.552589852,
+                        0.32116386599999985,
+                        2.2791000000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.36878000000000005,
+                        0.96349
+                    ],
+                    "xyz": [
+                        3.244010148,
+                        8.475436133999999,
+                        2.2791000000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        6.962844338706578e-33,
+                        0.86878,
+                        0.53651
+                    ],
+                    "xyz": [
+                        7.642310148,
+                        4.719463866,
+                        7.569403489014015e-16
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5365099999999999,
+                        0.86878
+                    ],
+                    "xyz": [
+                        4.719463865999998,
+                        7.642310148,
+                        4.558200000000001
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.03650999999999999,
+                        0.63122
+                    ],
+                    "xyz": [
+                        0.3211638659999995,
+                        5.552589852,
+                        2.2791000000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.96349,
+                        0.36878000000000005
+                    ],
+                    "xyz": [
+                        8.475436133999999,
+                        3.2440101480000005,
+                        2.2791000000000006
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.46349,
+                        0.13122
+                    ],
+                    "xyz": [
+                        4.077136134,
+                        1.154289852,
+                        4.5582
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        2.2791
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.3983,
+                        4.3983,
+                        4.5582
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Rh",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.39864,
+                        0.39864
+                    ],
+                    "xyz": [
+                        3.506676624,
+                        3.506676624,
+                        4.5582
+                    ],
+                    "label": "Rh"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Rh",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.89864,
+                        0.10136000000000002
+                    ],
+                    "xyz": [
+                        7.904976624,
+                        0.8916233760000002,
+                        2.2791
+                    ],
+                    "label": "Rh"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Rh",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.49999999999999994,
+                        0.10136000000000002,
+                        0.89864
+                    ],
+                    "xyz": [
+                        0.8916233759999997,
+                        7.904976624,
+                        2.2791
+                    ],
+                    "label": "Rh"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Rh",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.60136,
+                        0.60136
+                    ],
+                    "xyz": [
+                        5.289923376,
+                        5.289923376,
+                        4.5582
+                    ],
+                    "label": "Rh"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. L. Yakel\",\n    title = \"  Atom distributions in sigma phases. I. Fe and Cr atom distributions in a binary sigma phase equilibrated at 1063, 1013 and 923 K\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"39\",\n    year = \"1983\",\n    page_first = \"20\",\n    page_last = \"28\",\n    pages = \"20--28\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.085941"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP30",
+            "aflow": "sigma_tP30_136_bf2ij",
+            "strukturbericht": "D8_b",
+            "mineral": "sigma phase CrFe, different elements used to distinguish Wyckoff positions"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        2.48692
+                    ],
+                    [
+                        -2.16592,
+                        2.16592,
+                        1.24346
+                    ],
+                    [
+                        -2.1659199999999994,
+                        -2.16592,
+                        1.2434599999999998
+                    ]
+                ],
+                "a": 2.48692,
+                "b": 3.305845075680347,
+                "c": 3.3058450756803466,
+                "alpha": 81.86643572494737,
+                "beta": 67.90522126958297,
+                "gamma": 67.90522126958297,
+                "volume": 23.33332519288217
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17915999999999999,
+                        1.0,
+                        0.64168
+                    ],
+                    "xyz": [
+                        -3.5557475455999996,
+                        0.7760924543999999,
+                        2.48692
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17915999999999999,
+                        0.64168,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.555747545599999,
+                        -0.7760924543999999,
+                        2.4869199999999996
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82084,
+                        0.35831999999999997,
+                        2.646978675778713e-17
+                    ],
+                    "xyz": [
+                        -0.7760924544,
+                        0.7760924543999997,
+                        2.48692
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82084,
+                        4.588446755547814e-17,
+                        0.35831999999999997
+                    ],
+                    "xyz": [
+                        -0.7760924543999999,
+                        -0.7760924543999997,
+                        2.48692
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter A. Schultz and Kevin Leung and E. B. Stechel\",\n    title = \"  Small rings and amorphous tetrahedral carbon\",\n    journal = \" Physical Review B\",\n    volume = \"59\",\n    year = \"1999\",\n    page_first = \"733\",\n    page_last = \"741\",\n    pages = \"733--741\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.099110"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI8",
+            "aflow": "A_tI8_139_h",
+            "strukturbericht": "None",
+            "mineral": "Theoretical Carbon Structure"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.093000000000001,
+                        -3.6251823402416608,
+                        -5.12637150123082e-16
+                    ],
+                    [
+                        -2.092999999999999,
+                        3.6251823402416608,
+                        2.56318575061541e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.129
+                    ]
+                ],
+                "a": 4.186000000000001,
+                "b": 4.186,
+                "c": 5.129,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 77.8326430938944
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.0930209300000002,
+                        -1.2083820294727528,
+                        -3.84675
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.093020929999999,
+                        1.208382029472753,
+                        -1.28225
+                    ],
+                    "label": "In"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.5645
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.0930209300000002,
+                        -1.2083820294727528,
+                        -1.2822500000000001
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -2.093020929999999,
+                        1.208382029472753,
+                        -3.8467499999999997
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Ellner\",\n    title = {  \"{U}ber die kristallchemischen parameter der Ni-, Co- und Fe-haltigen phasen vom NiAs-Typ},\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"48\",\n    year = \"1976\",\n    page_first = \"21\",\n    page_last = \"52\",\n    pages = \"21--52\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.116167"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB2_hP6_194_c_ad",
+            "strukturbericht": "B8_2",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.6617698179467726e-16,
+                        4.347,
+                        2.6617698179467726e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.531
+                    ],
+                    [
+                        5.162,
+                        -0.0,
+                        3.1608133885993187e-16
+                    ]
+                ],
+                "a": 4.347,
+                "b": 4.531,
+                "c": 5.162,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 101.67207863399999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.67125,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.2905,
+                        1.08675,
+                        3.04143375
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.32875,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.8714999999999997,
+                        3.26025,
+                        1.4895662500000002
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.329,
+                        0.24999999999999997
+                    ],
+                    "xyz": [
+                        1.2904999999999995,
+                        3.26025,
+                        1.4906990000000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.671,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.8714999999999997,
+                        1.08675,
+                        3.0403010000000004
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.174,
+                        0.505
+                    ],
+                    "xyz": [
+                        2.60681,
+                        1.08675,
+                        0.788394
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8260000000000001,
+                        0.004999999999999893
+                    ],
+                    "xyz": [
+                        0.02580999999999925,
+                        3.26025,
+                        3.7426060000000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8260000000000001,
+                        0.49500000000000005
+                    ],
+                    "xyz": [
+                        2.55519,
+                        3.26025,
+                        3.7426060000000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.174,
+                        0.995
+                    ],
+                    "xyz": [
+                        5.13619,
+                        1.08675,
+                        0.7883940000000003
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"N. Karlsson\",\n    title = \"  ~\",\n    journal = \" Journal of the Institute of Metals\",\n    volume = \"79\",\n    year = \"1951\",\n    page_first = \"391\",\n    page_last = \"391\",\n    pages = \"391--391\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.125552"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "A3B_oP8_59_bf_a",
+            "strukturbericht": "D0_a",
+            "mineral": "beta Cu3Ti"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.707739968240845,
+                        2.145,
+                        -0.12947713276627842
+                    ],
+                    [
+                        3.7077399682408454,
+                        -2.145,
+                        -0.12947713276627867
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        -14.1
+                    ]
+                ],
+                "a": 4.2854550516835435,
+                "b": 4.2854550516835435,
+                "c": 14.1,
+                "alpha": 88.26865005730602,
+                "beta": 88.26865005730602,
+                "gamma": 60.070177972698545,
+                "volume": 224.27748293892049
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32,
+                        0.78,
+                        0.755
+                    ],
+                    "xyz": [
+                        4.07851396506493,
+                        -0.9867,
+                        -10.787924846042905
+                    ],
+                    "label": "Po"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22000000000000003,
+                        0.68,
+                        0.245
+                    ],
+                    "xyz": [
+                        3.336965971416761,
+                        -0.9867,
+                        -3.571029419489651
+                    ],
+                    "label": "Po"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9299999999999998,
+                        0.32999999999999996,
+                        0.6
+                    ],
+                    "xyz": [
+                        4.671752359983464,
+                        1.2869999999999997,
+                        -8.62314118728551
+                    ],
+                    "label": "Po"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6699999999999999,
+                        0.07000000000000008,
+                        0.4
+                    ],
+                    "xyz": [
+                        2.743727576498225,
+                        1.2869999999999997,
+                        -5.7358130782470464
+                    ],
+                    "label": "Po"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6749999999999999,
+                        0.8150000000000001,
+                        0.9299999999999999
+                    ],
+                    "xyz": [
+                        5.52453255267886,
+                        -0.30030000000000034,
+                        -13.305920927821754
+                    ],
+                    "label": "Po"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Po",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18500000000000008,
+                        0.32499999999999996,
+                        0.06999999999999995
+                    ],
+                    "xyz": [
+                        1.8909473838028312,
+                        -0.30029999999999973,
+                        -1.0530333377108014
+                    ],
+                    "label": "Po"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. A. Rollier and S. B. Hendricks and Louis R. Maxwell\",\n    title = \"  The Crystal Structure of Polonium by Electron Diffraction\",\n    journal = \" Journal of Chemical Physics\",\n    volume = \"4\",\n    year = \"1936\",\n    page_first = \"648\",\n    page_last = \"652\",\n    pages = \"648--652\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.136788"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC12",
+            "aflow": "A_mC12_5_3c",
+            "strukturbericht": "A19",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.361524504784888,
+                        -0.0,
+                        -1.3306780204696143
+                    ],
+                    [
+                        0.6861570807606341,
+                        -6.9230597200512785,
+                        -1.2016790641121902
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        -7.4
+                    ]
+                ],
+                "a": 4.56,
+                "b": 7.059999999999999,
+                "c": 7.4,
+                "alpha": 80.2,
+                "beta": 73.03333,
+                "gamma": 81.8,
+                "volume": 223.44370016648713
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.397,
+                        0.361,
+                        0.5370000000000001
+                    ],
+                    "xyz": [
+                        1.9792279345541894,
+                        -2.4992245589385114,
+                        -4.935885316270939
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.603,
+                        0.639,
+                        0.4630000000000001
+                    ],
+                    "xyz": [
+                        3.0684536509913323,
+                        -4.423835161112767,
+                        -4.996471768310868
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.557,
+                        0.27,
+                        0.835
+                    ],
+                    "xyz": [
+                        2.614631560970554,
+                        -1.8692261244138453,
+                        -7.244641004711866
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44299999999999995,
+                        0.73,
+                        0.16500000000000004
+                    ],
+                    "xyz": [
+                        2.433050024574968,
+                        -5.053833595637433,
+                        -2.687716079869938
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.82,
+                        0.19699999999999995,
+                        0.30500000000000016
+                    ],
+                    "xyz": [
+                        3.711623038833453,
+                        -1.3638427648501015,
+                        -3.584886752415186
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18000000000000005,
+                        0.803,
+                        0.6950000000000001
+                    ],
+                    "xyz": [
+                        1.3360585467120694,
+                        -5.559216955201177,
+                        -6.34747033216662
+                    ],
+                    "label": "I"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {Yuen Chu Leung and J\\\"{u}rg Waser},\n    title = \"  The Crystal Structure of Phosphorus Diiodide, P$_2$I$_4$\",\n    journal = \" Journal of Physical Chemistry\",\n    volume = \"60\",\n    year = \"1956\",\n    page_first = \"539\",\n    page_last = \"543\",\n    pages = \"539--543\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.144126"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "aP6",
+            "aflow": "A2B_aP6_2_2i_i",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.519999999999999,
+                        -3.52,
+                        3.5199999999999996
+                    ],
+                    [
+                        -3.52,
+                        3.52,
+                        -3.52
+                    ],
+                    [
+                        3.52,
+                        -3.52,
+                        -3.52
+                    ]
+                ],
+                "a": 6.096818842642447,
+                "b": 6.096818842642448,
+                "c": 6.096818842642448,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 174.45683199999996
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23750000000000004,
+                        0.23750000000000004,
+                        0.475
+                    ],
+                    "xyz": [
+                        -2.2248869413488137e-16,
+                        -1.672,
+                        -1.672
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7625,
+                        0.7625000000000001,
+                        0.5249999999999999
+                    ],
+                    "xyz": [
+                        -3.5199999999999996,
+                        -1.8479999999999992,
+                        -1.8480000000000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23750000000000004,
+                        0.7625,
+                        1.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        -1.6720000000000004,
+                        -5.368
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7625,
+                        0.23750000000000002,
+                        1.0
+                    ],
+                    "xyz": [
+                        8.881784197001252e-16,
+                        -5.367999999999999,
+                        -1.6720000000000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4750000000000001,
+                        0.2375000000000001,
+                        0.2375000000000001
+                    ],
+                    "xyz": [
+                        -1.6720000000000002,
+                        -1.6720000000000004,
+                        -6.126210649881614e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.23749999999999993,
+                        0.7624999999999998
+                    ],
+                    "xyz": [
+                        1.8479999999999996,
+                        -1.8479999999999996,
+                        -3.519999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.7624999999999998,
+                        0.23750000000000004
+                    ],
+                    "xyz": [
+                        -1.8479999999999992,
+                        1.8479999999999992,
+                        -3.5199999999999996
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5249999999999998,
+                        0.7625,
+                        0.7625
+                    ],
+                    "xyz": [
+                        -1.8479999999999983,
+                        -1.8479999999999992,
+                        -3.520000000000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23750000000000004,
+                        0.4750000000000001,
+                        0.23750000000000016
+                    ],
+                    "xyz": [
+                        -1.672,
+                        -3.639311074721263e-16,
+                        -1.6720000000000008
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.23749999999999993,
+                        8.765715426244986e-17,
+                        0.7625
+                    ],
+                    "xyz": [
+                        1.848,
+                        -3.519999999999999,
+                        -1.8480000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7625,
+                        0.5249999999999999,
+                        0.7625
+                    ],
+                    "xyz": [
+                        -1.8479999999999992,
+                        -3.52,
+                        -1.8479999999999999
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7625,
+                        6.525083503819672e-17,
+                        0.23750000000000013
+                    ],
+                    "xyz": [
+                        -1.8479999999999992,
+                        -3.5199999999999996,
+                        1.8479999999999988
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        4.440892098500626e-16,
+                        -3.52,
+                        -3.5200000000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.52
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        5.551115123125783e-17,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.220446049250313e-16,
+                        -3.5199999999999996,
+                        -4.440892098500626e-16
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Michael J. Mehl\",\n    title = \"  Hypothetical cI32 Austenite Structure\",\n    journal = \" None\",\n    volume = \"0\",\n    year = \"2008\",\n    page_first = \"0\",\n    page_last = \"0\",\n    pages = \"0--0\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.179216"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI32",
+            "aflow": "AB12C3_cI32_229_a_h_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.881,
+                        0.0,
+                        3.6010739128927923e-16
+                    ],
+                    [
+                        -3.6010739128927923e-16,
+                        5.881,
+                        3.6010739128927923e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.881
+                    ]
+                ],
+                "a": 5.881,
+                "b": 5.881,
+                "c": 5.881,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 203.40121284100005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.976,
+                        0.976,
+                        0.976
+                    ],
+                    "xyz": [
+                        5.7398560000000005,
+                        5.7398560000000005,
+                        5.7398560000000005
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.476,
+                        0.524,
+                        0.024
+                    ],
+                    "xyz": [
+                        2.799356,
+                        3.0816440000000003,
+                        0.14114400000000038
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.024,
+                        0.476,
+                        0.524
+                    ],
+                    "xyz": [
+                        0.14114399999999985,
+                        2.799356,
+                        3.0816440000000003
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.524,
+                        0.024,
+                        0.476
+                    ],
+                    "xyz": [
+                        3.0816440000000003,
+                        0.14114400000000002,
+                        2.7993560000000004
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.875,
+                        0.875
+                    ],
+                    "xyz": [
+                        5.145875,
+                        5.145875,
+                        5.145875000000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.625,
+                        0.125
+                    ],
+                    "xyz": [
+                        2.2053749999999996,
+                        3.675625,
+                        0.7351250000000004
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.375,
+                        0.625
+                    ],
+                    "xyz": [
+                        0.7351249999999999,
+                        2.205375,
+                        3.675625
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.125,
+                        0.375
+                    ],
+                    "xyz": [
+                        3.675625,
+                        0.735125,
+                        2.2053750000000005
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.39,
+                        0.39,
+                        0.39
+                    ],
+                    "xyz": [
+                        2.29359,
+                        2.29359,
+                        2.2935900000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.89,
+                        0.10999999999999999,
+                        0.61
+                    ],
+                    "xyz": [
+                        5.23409,
+                        0.64691,
+                        3.58741
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.61,
+                        0.89,
+                        0.10999999999999999
+                    ],
+                    "xyz": [
+                        3.5874099999999998,
+                        5.23409,
+                        0.6469100000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10999999999999999,
+                        0.61,
+                        0.89
+                    ],
+                    "xyz": [
+                        0.6469099999999998,
+                        3.58741,
+                        5.23409
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Yoshio Tak\\'{e}uchi\",\n    title = \"  The Absolute Structure of Ullmanite, NiSbS\",\n    journal = \" Mineralogical Journal\",\n    volume = \"2\",\n    year = \"1957\",\n    page_first = \"90\",\n    page_last = \"102\",\n    pages = \"90--102\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.190549"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP12",
+            "aflow": "ABC_cP12_198_a_a_a",
+            "strukturbericht": "F0_1",
+            "mineral": "Ullmanite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        10.355,
+                        0.0,
+                        6.340608802585422e-16
+                    ],
+                    [
+                        -6.340608802585422e-16,
+                        10.355,
+                        6.340608802585422e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        10.355
+                    ]
+                ],
+                "a": 10.355,
+                "b": 10.355,
+                "c": 10.355,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 1110.325488875
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.5887499999999997,
+                        5.1775,
+                        4.755456601939066e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        7.76625,
+                        5.1775,
+                        7.925761003231777e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        5.1775,
+                        0.0,
+                        2.5887500000000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        5.1775,
+                        0.0,
+                        7.76625
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.5851522006463555e-16,
+                        2.58875,
+                        5.1775
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.755456601939066e-16,
+                        7.76625,
+                        5.177500000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1837,
+                        0.1837,
+                        0.1837
+                    ],
+                    "xyz": [
+                        1.9022134999999998,
+                        1.9022135,
+                        1.9022135000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1837,
+                        0.8163,
+                        0.8163
+                    ],
+                    "xyz": [
+                        1.9022134999999996,
+                        8.4527865,
+                        8.452786500000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8163,
+                        0.1837,
+                        0.8163
+                    ],
+                    "xyz": [
+                        8.4527865,
+                        1.9022135,
+                        8.452786500000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8163,
+                        0.8163,
+                        0.1837
+                    ],
+                    "xyz": [
+                        8.4527865,
+                        8.4527865,
+                        1.9022135000000011
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3163,
+                        0.3163,
+                        0.3163
+                    ],
+                    "xyz": [
+                        3.2752865000000004,
+                        3.2752865000000004,
+                        3.275286500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3163,
+                        0.6837,
+                        0.6837
+                    ],
+                    "xyz": [
+                        3.2752865,
+                        7.0797135,
+                        7.0797135
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6837,
+                        0.3163,
+                        0.6837
+                    ],
+                    "xyz": [
+                        7.0797135,
+                        3.2752865000000004,
+                        7.0797135
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6837,
+                        0.6837,
+                        0.3163
+                    ],
+                    "xyz": [
+                        7.0797135,
+                        7.0797135,
+                        3.2752865000000013
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8163,
+                        0.8163,
+                        0.8163
+                    ],
+                    "xyz": [
+                        8.4527865,
+                        8.4527865,
+                        8.452786500000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8163,
+                        0.1837,
+                        0.1837
+                    ],
+                    "xyz": [
+                        8.4527865,
+                        1.9022135,
+                        1.9022135000000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1837,
+                        0.8163,
+                        0.1837
+                    ],
+                    "xyz": [
+                        1.9022134999999996,
+                        8.4527865,
+                        1.9022135000000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1837,
+                        0.1837,
+                        0.8163
+                    ],
+                    "xyz": [
+                        1.9022134999999998,
+                        1.9022135,
+                        8.4527865
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6837,
+                        0.6837,
+                        0.6837
+                    ],
+                    "xyz": [
+                        7.0797135,
+                        7.0797135,
+                        7.079713500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6837,
+                        0.3163,
+                        0.3163
+                    ],
+                    "xyz": [
+                        7.0797135,
+                        3.2752865000000004,
+                        3.275286500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3163,
+                        0.6837,
+                        0.3163
+                    ],
+                    "xyz": [
+                        3.2752865,
+                        7.0797135,
+                        3.275286500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3163,
+                        0.3163,
+                        0.6837
+                    ],
+                    "xyz": [
+                        3.2752865000000004,
+                        3.2752865000000004,
+                        7.0797135
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.1172,
+                        0.3077
+                    ],
+                    "xyz": [
+                        -7.431193516630114e-17,
+                        1.213606,
+                        3.1862334999999997
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.8828,
+                        0.6923
+                    ],
+                    "xyz": [
+                        -5.597489450922411e-16,
+                        9.141394,
+                        7.168766500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.1172,
+                        0.6923
+                    ],
+                    "xyz": [
+                        -7.431193516630114e-17,
+                        1.213606,
+                        7.1687665
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.8828,
+                        0.3077
+                    ],
+                    "xyz": [
+                        -5.597489450922411e-16,
+                        9.141394,
+                        3.1862335000000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1172,
+                        0.3077,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.2136059999999997,
+                        3.1862334999999997,
+                        2.6941246802185454e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1172,
+                        0.6923,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.2136059999999995,
+                        7.1687665,
+                        5.132722825692899e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8828,
+                        0.3077,
+                        0.0
+                    ],
+                    "xyz": [
+                        9.141394,
+                        3.1862334999999997,
+                        7.548494779477945e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8828,
+                        0.6923,
+                        0.0
+                    ],
+                    "xyz": [
+                        9.141394,
+                        7.1687665,
+                        9.987092924952299e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3077,
+                        0.0,
+                        0.1172
+                    ],
+                    "xyz": [
+                        3.1862334999999997,
+                        0.0,
+                        1.2136060000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3077,
+                        0.0,
+                        0.8828
+                    ],
+                    "xyz": [
+                        3.1862334999999997,
+                        0.0,
+                        9.141394
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6923,
+                        0.0,
+                        0.8828
+                    ],
+                    "xyz": [
+                        7.1687665,
+                        0.0,
+                        9.141394000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6923,
+                        0.0,
+                        0.1172
+                    ],
+                    "xyz": [
+                        7.1687665,
+                        0.0,
+                        1.2136060000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38280000000000003,
+                        0.5,
+                        0.19230000000000003
+                    ],
+                    "xyz": [
+                        3.963894,
+                        5.1775,
+                        1.991266500000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38280000000000003,
+                        0.5,
+                        0.8077
+                    ],
+                    "xyz": [
+                        3.963894,
+                        5.1775,
+                        8.3637335
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6172,
+                        0.5,
+                        0.8077
+                    ],
+                    "xyz": [
+                        6.391106,
+                        5.1775,
+                        8.3637335
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6172,
+                        0.5,
+                        0.19230000000000003
+                    ],
+                    "xyz": [
+                        6.391106,
+                        5.1775,
+                        1.9912665000000012
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.19230000000000003,
+                        0.38280000000000003
+                    ],
+                    "xyz": [
+                        5.1775,
+                        1.9912665000000003,
+                        3.9638940000000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8077,
+                        0.6172
+                    ],
+                    "xyz": [
+                        5.177499999999999,
+                        8.3637335,
+                        6.391106000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.19230000000000003,
+                        0.6172
+                    ],
+                    "xyz": [
+                        5.1775,
+                        1.9912665000000003,
+                        6.391106000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8077,
+                        0.38280000000000003
+                    ],
+                    "xyz": [
+                        5.177499999999999,
+                        8.3637335,
+                        3.963894000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19230000000000003,
+                        0.38280000000000003,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.9912665,
+                        3.9638940000000003,
+                        5.1775
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19230000000000003,
+                        0.6172,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.9912664999999998,
+                        6.391106,
+                        5.177500000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8077,
+                        0.38280000000000003,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.3637335,
+                        3.9638940000000003,
+                        5.177500000000001
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8077,
+                        0.6172,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.3637335,
+                        6.391106,
+                        5.177500000000001
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Gary B. Adams and Michael O'Keeffe and Alexander A. Demkov and Otto F. Sankey and Yin-Min Huang\",\n    title = \"  Wide-band-gap Si in open fourfold-coordinated clathrate structures\",\n    journal = \" Physical Review B\",\n    volume = \"49\",\n    year = \"1994\",\n    page_first = \"8048\",\n    page_last = \"8053\",\n    pages = \"8048--8053\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.231088"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP46",
+            "aflow": "A_cP46_223_dik",
+            "strukturbericht": "None",
+            "mineral": "Clathrate"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.063576432747019e-16,
+                        -5.0032,
+                        -3.063576432747019e-16
+                    ],
+                    [
+                        8.911182218049547,
+                        -2.5016,
+                        -2.524970391255623
+                    ],
+                    [
+                        8.911182218049547,
+                        -2.5016,
+                        21.285029608744377
+                    ]
+                ],
+                "a": 5.0032,
+                "b": 9.593885894672711,
+                "c": 23.21033512313873,
+                "alpha": 81.75765652406797,
+                "beta": 83.81266657925522,
+                "gamma": 74.88546641653413,
+                "volume": 1061.555203854356
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07409999999999983,
+                        0.3315999999999999,
+                        0.8182000000000001
+                    ],
+                    "xyz": [
+                        10.24607731431337,
+                        -3.247076799999999,
+                        16.578131044134288
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7761,
+                        0.8315999999999999,
+                        0.31820000000000015
+                    ],
+                    "xyz": [
+                        10.24607731431337,
+                        -6.759323199999999,
+                        4.673131044134288
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5892999999999999,
+                        0.29379999999999995,
+                        0.8476
+                    ],
+                    "xyz": [
+                        10.171223383681752,
+                        -5.803711999999999,
+                        17.299354795420832
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2693000000000001,
+                        0.7938000000000001,
+                        0.3476
+                    ],
+                    "xyz": [
+                        10.171223383681754,
+                        -4.202688,
+                        5.394354795420832
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13049999999999984,
+                        0.9779000000000001,
+                        0.4851
+                    ],
+                    "xyz": [
+                        13.037059585006489,
+                        -4.312758399999999,
+                        7.856199317593022
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.40649999999999964,
+                        0.4779000000000002,
+                        0.9850999999999999
+                    ],
+                    "xyz": [
+                        13.037059585006487,
+                        -5.693641599999998,
+                        19.76119931759302
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6051,
+                        0.9866,
+                        0.5152000000000001
+                    ],
+                    "xyz": [
+                        13.382813455066811,
+                        -6.784339199999999,
+                        8.474911466412307
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8931,
+                        0.4865999999999999,
+                        0.015200000000000213
+                    ],
+                    "xyz": [
+                        4.471631237017264,
+                        -5.7236608,
+                        -0.9051181423320673
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2324999999999997,
+                        0.15690000000000015,
+                        0.6741000000000001
+                    ],
+                    "xyz": [
+                        7.405192423199176,
+                        -3.242073599999999,
+                        13.95207060486658
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9364999999999999,
+                        0.6568999999999999,
+                        0.17410000000000025
+                    ],
+                    "xyz": [
+                        7.405192423199175,
+                        -6.7643264,
+                        2.0470706048665823
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7353000000000001,
+                        0.18199999999999994,
+                        0.6434
+                    ],
+                    "xyz": [
+                        7.3552898027780955,
+                        -5.7436736,
+                        13.235243439057609
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4393,
+                        0.6819999999999997,
+                        0.14340000000000008
+                    ],
+                    "xyz": [
+                        7.355289802778094,
+                        -4.262726399999999,
+                        1.330243439057611
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9586999999999999,
+                        0.8332999999999999,
+                        0.9213
+                    ],
+                    "xyz": [
+                        15.635560319789734,
+                        -9.185875199999998,
+                        17.505839951502885
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2867000000000002,
+                        0.3332999999999998,
+                        0.4213000000000001
+                    ],
+                    "xyz": [
+                        6.724378101740188,
+                        -3.3221248000000005,
+                        8.125810342758509
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4159999999999999,
+                        0.8958999999999997,
+                        0.9361
+                    ],
+                    "xyz": [
+                        16.325285823466768,
+                        -6.664262399999998,
+                        17.6627952432197
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7520000000000002,
+                        0.3958999999999998,
+                        0.43609999999999993
+                    ],
+                    "xyz": [
+                        7.41410360541722,
+                        -5.8437376,
+                        8.28276563447532
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08089999999999975,
+                        0.7944,
+                        0.7538
+                    ],
+                    "xyz": [
+                        13.796292309984308,
+                        -4.277735999999998,
+                        14.038818840258045
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37090000000000023,
+                        0.2943999999999999,
+                        0.25380000000000014
+                    ],
+                    "xyz": [
+                        4.885110091934761,
+                        -3.2270640000000013,
+                        4.658789231513671
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6234,
+                        0.7270000000000002,
+                        0.7401999999999999
+                    ],
+                    "xyz": [
+                        13.074486550322296,
+                        -6.789342399999999,
+                        13.919525441949746
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9093999999999998,
+                        0.2270000000000002,
+                        0.24020000000000008
+                    ],
+                    "xyz": [
+                        4.163304332272751,
+                        -5.718657599999999,
+                        4.539495833205374
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03949999999999987,
+                        0.6542999999999999,
+                        0.5847
+                    ],
+                    "xyz": [
+                        11.040954768163386,
+                        -3.297108799999999,
+                        10.793268685234283
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7214999999999998,
+                        0.15429999999999977,
+                        0.08470000000000011
+                    ],
+                    "xyz": [
+                        2.1297725501138407,
+                        -4.207691199999998,
+                        1.4132390764899088
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5759000000000001,
+                        0.5960999999999999,
+                        0.5661
+                    ],
+                    "xyz": [
+                        10.356575973817183,
+                        -5.788702399999999,
+                        10.544320411282715
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2618999999999998,
+                        0.09609999999999974,
+                        0.06610000000000005
+                    ],
+                    "xyz": [
+                        1.4453937557676346,
+                        -1.7160975999999983,
+                        1.1642908025383396
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9924,
+                        0.387,
+                        0.6062
+                    ],
+                    "xyz": [
+                        8.85058617896681,
+                        -7.4497648,
+                        11.925821407404914
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.014399999999999746,
+                        0.8870000000000002,
+                        0.10619999999999996
+                    ],
+                    "xyz": [
+                        8.850586178966811,
+                        -2.5566351999999988,
+                        0.020821407404913696
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15769999999999973,
+                        0.1401,
+                        0.5665
+                    ],
+                    "xyz": [
+                        6.29664135527381,
+                        -2.5566351999999988,
+                        11.704220921538777
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13569999999999993,
+                        0.6400999999999999,
+                        0.06650000000000011
+                    ],
+                    "xyz": [
+                        6.29664135527381,
+                        -2.4465647999999995,
+                        -0.20077907846122053
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34519999999999973,
+                        0.6284999999999998,
+                        0.6711
+                    ],
+                    "xyz": [
+                        11.58097241057719,
+                        -4.978183999999998,
+                        12.697439479524194
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35519999999999996,
+                        0.12849999999999995,
+                        0.17110000000000014
+                    ],
+                    "xyz": [
+                        2.669790192527645,
+                        -2.5266159999999998,
+                        3.3174098707798185
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3515999999999999,
+                        0.5243,
+                        0.7805
+                    ],
+                    "xyz": [
+                        11.627310558111049,
+                        -5.023212799999999,
+                        15.289123633489663
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3435999999999999,
+                        0.02429999999999999,
+                        0.28049999999999997
+                    ],
+                    "xyz": [
+                        2.7161283400615015,
+                        -2.4815871999999994,
+                        5.9090940247452854
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6373999999999999,
+                        0.9944,
+                        0.7328000000000001
+                    ],
+                    "xyz": [
+                        15.391393927015178,
+                        -7.509803199999999,
+                        13.08683914022329
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6353999999999997,
+                        0.49439999999999984,
+                        0.23280000000000023
+                    ],
+                    "xyz": [
+                        6.480211708965632,
+                        -4.998196799999999,
+                        3.7068095314789162
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6609,
+                        0.8389000000000002,
+                        0.8332999999999999
+                    ],
+                    "xyz": [
+                        14.901278905022453,
+                        -7.4897904,
+                        15.618617511742345
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6669,
+                        0.3389,
+                        0.33330000000000004
+                    ],
+                    "xyz": [
+                        5.9900966869729055,
+                        -5.0182096000000005,
+                        6.238587902997971
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5018,
+                        0.27059999999999984,
+                        0.7398
+                    ],
+                    "xyz": [
+                        9.00385851311726,
+                        -5.038222399999999,
+                        15.063407916675319
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4878,
+                        0.7705999999999998,
+                        0.23980000000000012
+                    ],
+                    "xyz": [
+                        9.003858513117262,
+                        -4.9681776,
+                        3.1584079166753214
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8521,
+                        0.3470000000000001,
+                        0.9268
+                    ],
+                    "xyz": [
+                        11.351063909351513,
+                        -7.4497648,
+                        18.850800715618586
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8741,
+                        0.847,
+                        0.42680000000000007
+                    ],
+                    "xyz": [
+                        11.351063909351513,
+                        -7.559835199999999,
+                        6.945800715618589
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.01529999999999987,
+                        0.09860000000000013,
+                        0.8867999999999999
+                    ],
+                    "xyz": [
+                        8.781078957666024,
+                        -2.5416255999999993,
+                        18.626602176456707
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9992999999999996,
+                        0.5986,
+                        0.38680000000000014
+                    ],
+                    "xyz": [
+                        8.781078957666026,
+                        -7.464774399999997,
+                        6.721602176456712
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03200000000000003,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        8.911182218049547,
+                        -2.6617024000000002,
+                        9.380029608744376
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9679999999999999,
+                        1.296415712294576e-32,
+                        1.0
+                    ],
+                    "xyz": [
+                        8.911182218049547,
+                        -7.344697599999999,
+                        21.285029608744377
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28379999999999983,
+                        0.8606,
+                        0.5898000000000001
+                    ],
+                    "xyz": [
+                        12.924778689059064,
+                        -5.0482287999999995,
+                        10.380920944522847
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.26580000000000004,
+                        0.36060000000000025,
+                        0.08979999999999999
+                    ],
+                    "xyz": [
+                        4.013596471009518,
+                        -2.4565712000000004,
+                        1.0008913357784666
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7046,
+                        0.6333,
+                        0.9155
+                    ],
+                    "xyz": [
+                        13.801639019315138,
+                        -7.3997328,
+                        17.887380858023292
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7465999999999999,
+                        0.13329999999999986,
+                        0.4155000000000001
+                    ],
+                    "xyz": [
+                        4.890456801265591,
+                        -5.108267199999999,
+                        8.507351249278916
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9083000000000001,
+                        0.5371999999999998,
+                        0.5642
+                    ],
+                    "xyz": [
+                        9.81477609495977,
+                        -7.2996688,
+                        10.652599611071057
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9902999999999997,
+                        0.03720000000000001,
+                        0.06420000000000003
+                    ],
+                    "xyz": [
+                        0.9035938769102247,
+                        -5.208331199999998,
+                        1.2725700023266802
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34939999999999993,
+                        0.6725,
+                        0.7347000000000001
+                    ],
+                    "xyz": [
+                        12.539815617239324,
+                        -5.2683696,
+                        13.94006866542509
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24340000000000028,
+                        0.17249999999999976,
+                        0.23470000000000024
+                    ],
+                    "xyz": [
+                        3.6286333991897757,
+                        -2.2364304000000015,
+                        4.560039056680716
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.031199999999999672,
+                        0.21709999999999996,
+                        0.6225
+                    ],
+                    "xyz": [
+                        7.481828590274399,
+                        -2.2564431999999983,
+                        12.70175985950178
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12919999999999998,
+                        0.7171000000000001,
+                        0.12250000000000005
+                    ],
+                    "xyz": [
+                        7.4818285902744,
+                        -2.7467568,
+                        0.7967598595017797
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3818999999999999,
+                        0.3546999999999999,
+                        0.7955
+                    ],
+                    "xyz": [
+                        10.249641787200588,
+                        -4.788062399999999,
+                        16.036634055977782
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4679,
+                        0.8546999999999998,
+                        0.2955000000000001
+                    ],
+                    "xyz": [
+                        10.249641787200588,
+                        -5.2183376,
+                        4.131634055977785
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5272999999999997,
+                        0.1523000000000002,
+                        0.6971
+                    ],
+                    "xyz": [
+                        7.569158176011287,
+                        -4.763046399999999,
+                        14.453241149667475
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6232999999999997,
+                        0.6523000000000001,
+                        0.19710000000000016
+                    ],
+                    "xyz": [
+                        7.569158176011287,
+                        -5.243353599999999,
+                        2.5482411496674766
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29170000000000007,
+                        0.99,
+                        0.5386
+                    ],
+                    "xyz": [
+                        13.621633138510537,
+                        -5.2833792,
+                        8.964396259926653
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.17969999999999997,
+                        0.4899999999999999,
+                        0.03860000000000008
+                    ],
+                    "xyz": [
+                        4.710450920460991,
+                        -2.2214207999999998,
+                        -0.4156333488177204
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7486999999999998,
+                        0.8385,
+                        0.7661
+                    ],
+                    "xyz": [
+                        14.298882987082303,
+                        -7.759963199999999,
+                        14.189273510191226
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6466999999999998,
+                        0.33850000000000013,
+                        0.2661000000000001
+                    ],
+                    "xyz": [
+                        5.387700769032758,
+                        -4.7480367999999995,
+                        4.809243901446852
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31369999999999987,
+                        0.6879,
+                        0.6027
+                    ],
+                    "xyz": [
+                        11.500771770614746,
+                        -4.798068799999999,
+                        11.091560213045494
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.39570000000000016,
+                        0.18790000000000007,
+                        0.10270000000000012
+                    ],
+                    "xyz": [
+                        2.5895895525652,
+                        -2.706731200000001,
+                        1.7115306043011183
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6838999999999998,
+                        0.8046000000000001,
+                        0.9016
+                    ],
+                    "xyz": [
+                        15.204259100436136,
+                        -7.689918399999999,
+                        17.158991518439656
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6099000000000001,
+                        0.30459999999999987,
+                        0.40160000000000007
+                    ],
+                    "xyz": [
+                        6.29307688238659,
+                        -4.8180816,
+                        7.778961909695281
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0847,
+                        0.9628000000000001,
+                        0.9358
+                    ],
+                    "xyz": [
+                        16.918770559188868,
+                        -5.1733088,
+                        17.487489215162075
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.016699999999999715,
+                        0.4627999999999999,
+                        0.43579999999999997
+                    ],
+                    "xyz": [
+                        8.007588341139321,
+                        -2.331491199999998,
+                        8.107459606417697
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7166000000000001,
+                        0.48829999999999985,
+                        0.9605
+                    ],
+                    "xyz": [
+                        12.910520797510182,
+                        -7.209611199999999,
+                        19.211327897148855
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8346000000000001,
+                        0.9882999999999998,
+                        0.4604999999999999
+                    ],
+                    "xyz": [
+                        12.910520797510182,
+                        -7.7999887999999995,
+                        7.306327897148852
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8812999999999999,
+                        0.2692,
+                        0.8702000000000001
+                    ],
+                    "xyz": [
+                        10.153401019245655,
+                        -7.259643199999999,
+                        17.842510736203344
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9793,
+                        0.7691999999999999,
+                        0.3702000000000002
+                    ],
+                    "xyz": [
+                        10.153401019245655,
+                        -7.7499568,
+                        5.937510736203348
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Wayne A. Dollase and Werner H. Baur\",\n    title = \"  The superstructure of meteoritic low tridymite solved by computer simulation\",\n    journal = \" American Mineralogist\",\n    volume = \"61\",\n    year = \"1976\",\n    page_first = \"971\",\n    page_last = \"978\",\n    pages = \"971--978\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.293785"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC144",
+            "aflow": "A2B_mC144_9_24a_12a",
+            "strukturbericht": "None",
+            "mineral": "Low Tridymite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.184570000000001,
+                        -3.783786232690743,
+                        -0.0
+                    ],
+                    [
+                        2.184569999999999,
+                        -3.7837862326907428,
+                        -0.0
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -2.522524155127162,
+                        10.140976666666667
+                    ]
+                ],
+                "a": 4.369140000000001,
+                "b": 4.36914,
+                "c": 10.450001716127982,
+                "alpha": 77.93333039201265,
+                "beta": 77.93333039201265,
+                "gamma": 59.999999999999986,
+                "volume": 167.64952880392124
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Bi",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.601,
+                        0.6010000000000002,
+                        0.19699999999999995
+                    ],
+                    "xyz": [
+                        -6.779352013097652e-16,
+                        -5.045048310254325,
+                        1.9977724033333328
+                    ],
+                    "label": "Bi"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Bi",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.399,
+                        0.39900000000000024,
+                        0.8029999999999999
+                    ],
+                    "xyz": [
+                        -9.05433790165944e-16,
+                        -5.045048310254325,
+                        8.143204263333333
+                    ],
+                    "label": "Bi"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7920000000000001,
+                        0.792,
+                        0.6239999999999998
+                    ],
+                    "xyz": [
+                        -2.26685164861351e-15,
+                        -7.5675724653814855,
+                        6.327969439999998
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20800000000000018,
+                        0.20800000000000007,
+                        0.3759999999999999
+                    ],
+                    "xyz": [
+                        -9.32303736433937e-16,
+                        -2.522524155127163,
+                        3.8130072266666657
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Paul W. Lange\",\n    title = \"  Ein Vergleich zwischen Bi$_2$Te$_3$ und Bi$_2$Te$_2$S\",\n    journal = \" Naturwissenschaften\",\n    volume = \"27\",\n    year = \"1939\",\n    page_first = \"133\",\n    page_last = \"134\",\n    pages = \"133--134\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.314630"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR5",
+            "aflow": "A2B3_hR5_166_c_ac",
+            "strukturbericht": "C33",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        3.897
+                    ],
+                    [
+                        -4.156,
+                        4.156,
+                        1.9485
+                    ],
+                    [
+                        -4.155999999999999,
+                        -4.156,
+                        1.9484999999999995
+                    ]
+                ],
+                "a": 3.897,
+                "b": 6.192037164778648,
+                "c": 6.192037164778647,
+                "alpha": 84.31711782714294,
+                "beta": 71.65860319710653,
+                "gamma": 71.65860319710653,
+                "volume": 134.62058678399995
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3330000000000002,
+                        3.0076334535924994e-17,
+                        0.334
+                    ],
+                    "xyz": [
+                        -1.3881039999999998,
+                        -1.3881039999999998,
+                        1.9485000000000006
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3330000000000001,
+                        0.3340000000000001,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.544103999999999,
+                        -2.7678959999999995,
+                        3.897
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6670000000000003,
+                        0.6659999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -6.923895999999998,
+                        -1.3881040000000002,
+                        5.8455
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6670000000000003,
+                        1.0,
+                        0.666
+                    ],
+                    "xyz": [
+                        -6.923895999999999,
+                        1.3881039999999998,
+                        5.8455
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32699999999999996,
+                        0.6729999999999999,
+                        0.6730000000000002
+                    ],
+                    "xyz": [
+                        -5.593976,
+                        -1.0693561591779142e-15,
+                        3.897
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.673,
+                        0.327,
+                        0.327
+                    ],
+                    "xyz": [
+                        -2.7180239999999993,
+                        -6.684608422347082e-17,
+                        3.897
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.673,
+                        0.327
+                    ],
+                    "xyz": [
+                        -4.156,
+                        1.437976,
+                        1.9485
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.32699999999999985,
+                        0.673
+                    ],
+                    "xyz": [
+                        -4.155999999999999,
+                        -1.4379760000000008,
+                        1.9485
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Pietrokowsky\",\n    title = \"  Novel Ordered Phase, Pt$_8$Ti\",\n    journal = \" Nature\",\n    volume = \"206\",\n    year = \"1965\",\n    page_first = \"291\",\n    page_last = \"291\",\n    pages = \"291--291\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.334515"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI18",
+            "aflow": "A8B_tI18_139_hi_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.9073,
+                        0.0,
+                        3.0048546187279036e-16
+                    ],
+                    [
+                        -3.0048546187279036e-16,
+                        4.9073,
+                        3.0048546187279036e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.1096
+                    ]
+                ],
+                "a": 4.9073,
+                "b": 4.9073,
+                "c": 6.1096,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 147.128902364584
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.5024273093639518e-16,
+                        2.45365,
+                        1.5024273093639518e-16
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.45365,
+                        0.0,
+                        3.0548
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.25
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        1.5274
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        4.5822
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Fredrik Gronvold and Haakon Haraldsen and Arne Kjekshus\",\n    title = \"  On the Sulfides, Selenides and Tellurides of Platinum\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"14\",\n    year = \"1960\",\n    page_first = \"1879\",\n    page_last = \"1893\",\n    pages = \"1879--1893\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.345226"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "AB_tP4_131_c_e",
+            "strukturbericht": "B17",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.9473108753242064e-16,
+                        -3.1802,
+                        -1.9473108753242064e-16
+                    ],
+                    [
+                        -5.2416,
+                        0.0,
+                        -3.2095543312053833e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.9032
+                    ]
+                ],
+                "a": 3.1802,
+                "b": 5.2416,
+                "c": 5.9032,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 98.402426164224
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9944,
+                        0.8048
+                    ],
+                    "xyz": [
+                        -5.212247039999999,
+                        -2.3851500000000003,
+                        -4.75089536
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.49439999999999995,
+                        0.6952
+                    ],
+                    "xyz": [
+                        -2.59144704,
+                        -2.3851500000000003,
+                        -4.1039046400000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.00560000000000016,
+                        0.19520000000000004
+                    ],
+                    "xyz": [
+                        -0.029352960000000792,
+                        -0.7950499999999997,
+                        -1.1523046400000003
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.5055999999999999,
+                        0.30479999999999996
+                    ],
+                    "xyz": [
+                        -2.65015296,
+                        -0.7950499999999997,
+                        -1.79929536
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.8121,
+                        0.4304
+                    ],
+                    "xyz": [
+                        -4.25670336,
+                        -2.3851500000000003,
+                        -2.5407372800000005
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.31210000000000016,
+                        0.0696
+                    ],
+                    "xyz": [
+                        -1.6359033600000006,
+                        -2.3851500000000003,
+                        -0.41086272000000024
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.18789999999999996,
+                        0.5696
+                    ],
+                    "xyz": [
+                        -0.9848966399999998,
+                        -0.7950499999999997,
+                        -3.36246272
+                    ],
+                    "label": "P"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2499999999999999,
+                        0.6879,
+                        0.9304000000000001
+                    ],
+                    "xyz": [
+                        -3.6056966399999997,
+                        -0.7950499999999997,
+                        -5.492337280000001
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Helmer Fjellv{\\aa}g and Arne Kjekshus\",\n    title = \"  Magnetic and Structural Properties of Transition Metal Substituted MnP. I. Mn$_{1-t}$Co$_t$P ($0.00<=t<=0.30$).\",\n    journal = \" Acta Chemica Scandinvaca A\",\n    volume = \"38\",\n    year = \"1984\",\n    page_first = \"563\",\n    page_last = \"573\",\n    pages = \"563--573\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.354222"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP8",
+            "aflow": "AB_oP8_62_c_c",
+            "strukturbericht": "B31",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.3404,
+                        0.0,
+                        0.0
+                    ],
+                    [
+                        -2.6577284835095856e-16,
+                        4.3404,
+                        2.6577284835095856e-16
+                    ],
+                    [
+                        2.1702,
+                        -2.1702,
+                        -3.3251
+                    ]
+                ],
+                "a": 4.3404,
+                "b": 4.3404,
+                "c": 4.5250222198349475,
+                "alpha": 118.6592711693462,
+                "beta": 118.6592711693462,
+                "gamma": 90.0,
+                "volume": 62.64179883921599
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7500000000000001,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.1702000000000004,
+                        0.0,
+                        -1.66255
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37180000000000013,
+                        0.8843999999999997,
+                        0.2555999999999998
+                    ],
+                    "xyz": [
+                        -1.0590576000000012,
+                        3.283946639999999,
+                        -0.8498955599999992
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8837999999999999,
+                        0.3712,
+                        0.2555999999999998
+                    ],
+                    "xyz": [
+                        -3.2813423999999998,
+                        1.0564533600000001,
+                        -0.8498955599999993
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11560000000000004,
+                        0.11619999999999986,
+                        0.7443999999999997
+                    ],
+                    "xyz": [
+                        1.1137466399999991,
+                        -1.1111423999999999,
+                        -2.475204439999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6288,
+                        0.6282000000000001,
+                        0.7444000000000002
+                    ],
+                    "xyz": [
+                        -1.1137466399999996,
+                        1.1111423999999999,
+                        -2.47520444
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "P",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "P"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Schmidt and B. Ewald and Yu. Prots and R. Cardoso-Gil and M. Armbrster and I. Loa and L. Zhang and Ya-Xi Huang and U. Schwarz and R. Kniep\",\n    title = \"  Growth and Characterization of BPO$_4$ Single Crystals\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"630\",\n    year = \"2004\",\n    page_first = \"655\",\n    page_last = \"662\",\n    pages = \"655--662\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.365083"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI12",
+            "aflow": "AB4C_tI12_82_c_g_a",
+            "strukturbericht": "H0_7",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.8288000000000009,
+                        -3.1675745168819636,
+                        -4.479268132561359e-16
+                    ],
+                    [
+                        -1.828799999999999,
+                        3.1675745168819636,
+                        2.2396340662806797e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -3.8735
+                    ]
+                ],
+                "a": 3.6576000000000013,
+                "b": 3.6576000000000004,
+                "c": 3.8735,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 44.87728856184202
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.93675
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        1.0
+                    ],
+                    "xyz": [
+                        -1.8288182880000003,
+                        -1.055847613712265,
+                        -3.8735000000000004
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        1.770160992374615e-33
+                    ],
+                    "xyz": [
+                        -1.828818288,
+                        1.0558476137122654,
+                        -2.239634066251495e-21
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Duncan H. Gregory and Paul M. O'Meara and Alexandra G. Gordon and Jason P. Hodges and Simine Short and James D. Jorgensen\",\n    title = \"  Structure of Lithium Nitride and Transition-Metal-Doped Derivatives, Li$_{3-x-y}$M$_x$N (M = Ni, Cu): A Powder Neutron Diffraction Study\",\n    journal = \" Chemistry of Materials\",\n    volume = \"14\",\n    year = \"2002\",\n    page_first = \"2063\",\n    page_last = \"2070\",\n    pages = \"2063--2070\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.376629"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "A3B_hP4_191_bc_a",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.809500000000001,
+                        -3.134145936295884,
+                        -4.4319967661142717e-16
+                    ],
+                    [
+                        -1.8094999999999992,
+                        3.134145936295884,
+                        2.2159983830571358e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.044
+                    ]
+                ],
+                "a": 3.619000000000001,
+                "b": 3.6189999999999998,
+                "c": 5.044,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 57.21143957958603
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.522
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.8095180950000005,
+                        -1.044704864945507,
+                        -3.783
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.66667,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.8095180949999998,
+                        1.044704864945507,
+                        -1.261
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Brand and J. Briest\",\n    title = {  Das quasi-bin\\\"{a}re System NiAs--Ni$_{1.5}$Sn},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"337\",\n    year = \"1965\",\n    page_first = \"209\",\n    page_last = \"213\",\n    pages = \"209--213\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.386049"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "AB_hP4_194_c_a",
+            "strukturbericht": "B8_1",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.417,
+                        0.0,
+                        3.316955855490606e-16
+                    ],
+                    [
+                        -3.316955855490606e-16,
+                        5.417,
+                        3.316955855490606e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.417
+                    ]
+                ],
+                "a": 5.417,
+                "b": 5.417,
+                "c": 5.417,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 158.95584671299997
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.001,
+                        0.002,
+                        0.003
+                    ],
+                    "xyz": [
+                        0.005416999999999999,
+                        0.010834,
+                        0.016251
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4966,
+                        0.0001,
+                        0.5036
+                    ],
+                    "xyz": [
+                        2.6900822,
+                        0.0005417,
+                        2.7280012000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5001,
+                        0.502,
+                        0.0011
+                    ],
+                    "xyz": [
+                        2.7090416999999998,
+                        2.719334,
+                        0.005958700000000332
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9994,
+                        0.5013,
+                        0.5038
+                    ],
+                    "xyz": [
+                        5.4137498,
+                        2.7155420999999995,
+                        2.7290846000000006
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3857,
+                        0.3832,
+                        0.384
+                    ],
+                    "xyz": [
+                        2.0893368999999997,
+                        2.0757944,
+                        2.080128
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1149,
+                        0.6114,
+                        0.8846
+                    ],
+                    "xyz": [
+                        0.6224132999999997,
+                        3.3119538000000004,
+                        4.7918782
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8854,
+                        0.1157,
+                        0.6143
+                    ],
+                    "xyz": [
+                        4.7962118,
+                        0.6267469,
+                        3.3276631
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6153,
+                        0.8865,
+                        0.1141
+                    ],
+                    "xyz": [
+                        3.333080099999999,
+                        4.8021705,
+                        0.6180797000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6151,
+                        0.6132,
+                        0.6137
+                    ],
+                    "xyz": [
+                        3.3319967,
+                        3.3217044,
+                        3.3244129000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8854,
+                        0.3818,
+                        0.1149
+                    ],
+                    "xyz": [
+                        4.7962118,
+                        2.0682105999999996,
+                        0.6224133000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1147,
+                        0.8856,
+                        0.3841
+                    ],
+                    "xyz": [
+                        0.6213298999999997,
+                        4.7972952,
+                        2.0806697
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3857,
+                        0.1161,
+                        0.8842
+                    ],
+                    "xyz": [
+                        2.0893368999999997,
+                        0.6289136999999999,
+                        4.7897114
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Peter Bayliss\",\n    title = \"  Crystal structure refinement a weakly anisotropic pyrite\",\n    journal = \" American Mineralogist\",\n    volume = \"62\",\n    year = \"1977\",\n    page_first = \"1168\",\n    page_last = \"1172\",\n    pages = \"1168--1172\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.395060"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "aP12",
+            "aflow": "AB2_aP12_1_4a_8a",
+            "strukturbericht": "None",
+            "mineral": "pyrite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.15,
+                        0.0,
+                        1.9288187086570813e-16
+                    ],
+                    [
+                        -2.5044027042563373e-16,
+                        4.09,
+                        2.5044027042563373e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.95
+                    ]
+                ],
+                "a": 3.15,
+                "b": 4.09,
+                "c": 6.95,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 89.540325
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.051
+                    ],
+                    "xyz": [
+                        0.7874999999999999,
+                        1.0225,
+                        0.3544500000000001
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.949
+                    ],
+                    "xyz": [
+                        2.3625,
+                        3.0675,
+                        6.59555
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.277
+                    ],
+                    "xyz": [
+                        0.7874999999999998,
+                        3.0675,
+                        1.9251500000000004
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.723
+                    ],
+                    "xyz": [
+                        2.3625,
+                        1.0225,
+                        5.02485
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Eugene N. Cameron and Ian M. Threadgold\",\n    title = \"  Vulcanite, a new copper telluride from Colorado, with notes on certain associated minerals\",\n    journal = \" American Mineralogist\",\n    volume = \"46\",\n    year = \"1961\",\n    page_first = \"258\",\n    page_last = \"268\",\n    pages = \"258--268\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.406097"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP4",
+            "aflow": "AB_oP4_59_a_b",
+            "strukturbericht": "None",
+            "mineral": "Vulcanite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.28,
+                        0.0,
+                        3.2330675497490127e-16
+                    ],
+                    [
+                        -3.2330675497490127e-16,
+                        5.28,
+                        3.2330675497490127e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.28
+                    ]
+                ],
+                "a": 5.28,
+                "b": 5.28,
+                "c": 5.28,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 147.19795200000002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.6165337748745064e-16,
+                        2.64,
+                        2.64
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.64,
+                        2.64,
+                        3.2330675497490127e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.64,
+                        0.0,
+                        2.64
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.32,
+                        1.32,
+                        1.3200000000000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.3199999999999998,
+                        3.96,
+                        3.9600000000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.75
+                    ],
+                    "xyz": [
+                        3.96,
+                        1.32,
+                        3.9600000000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.25
+                    ],
+                    "xyz": [
+                        3.9599999999999995,
+                        3.96,
+                        1.3200000000000005
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. B. Sclar and M. Drovenik\",\n    title = \"  Lazarevi\\'{c}ite, A New Cubic Copper-Arsenic Sulfied from Bor, Jugoslavia\",\n    journal = \" Geological Society of America Bulletin\",\n    volume = \"71\",\n    year = \"1960\",\n    page_first = \"1970\",\n    page_last = \"1970\",\n    pages = \"1970--1970\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.420218"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "AB3C4_cP8_215_a_c_e",
+            "strukturbericht": "None",
+            "mineral": "Lavarevi\\'{c}ite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -4.684,
+                        0.0,
+                        -2.8681228036031015e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.81
+                    ],
+                    [
+                        2.5968635375919625e-16,
+                        -4.241,
+                        2.4049999999999994
+                    ]
+                ],
+                "a": 4.684,
+                "b": 4.81,
+                "c": 4.875459568081761,
+                "alpha": 119.55684534859591,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 95.54989963999999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.27,
+                        0.6599999999999999
+                    ],
+                    "xyz": [
+                        -4.684,
+                        -2.7990599999999994,
+                        0.2885999999999992
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.61,
+                        0.3400000000000001
+                    ],
+                    "xyz": [
+                        -4.684,
+                        -1.4419400000000002,
+                        -2.1164
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.8300000000000001,
+                        0.6599999999999999
+                    ],
+                    "xyz": [
+                        -2.342,
+                        -2.7990599999999994,
+                        -2.4050000000000007
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.17000000000000004,
+                        0.3400000000000001
+                    ],
+                    "xyz": [
+                        -2.342,
+                        -1.4419400000000002,
+                        -3.406608328759831e-16
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.94,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -4.521399999999999
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -2.342,
+                        0.0,
+                        -2.405
+                    ],
+                    "label": "V"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"E. Stolz and K. Schubert\",\n    title = \"  Strukturuntersuchungen in einigen zu T$^4$-B$^1$ homologen und quasihomologen Systemen\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"53\",\n    year = \"1962\",\n    page_first = \"433\",\n    page_last = \"444\",\n    pages = \"433--444\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.432418"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC12",
+            "aflow": "A2B_oC12_38_de_ab",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.795,
+                        0.0,
+                        2.3237673013821024e-16
+                    ],
+                    [
+                        -2.3237673013821024e-16,
+                        3.795,
+                        2.3237673013821024e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.795
+                    ]
+                ],
+                "a": 3.795,
+                "b": 3.795,
+                "c": 3.795,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 54.655684875
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ca",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ca"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8974999999999997,
+                        1.8975,
+                        1.8975000000000002
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.1618836506910512e-16,
+                        1.8975,
+                        1.8975000000000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.8974999999999997,
+                        1.8975,
+                        2.3237673013821024e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8975,
+                        0.0,
+                        1.8975000000000002
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"T. Barth\",\n    title = \"  Die Kristallstruktur von Perowskit und verwandten Verbidungen\",\n    journal = \" Norsk Geologisk Tidsskrift\",\n    volume = \"8\",\n    year = \"1925\",\n    page_first = \"14\",\n    page_last = \"19\",\n    pages = \"14--19\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.447469"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP5",
+            "aflow": "AB3C_cP5_221_a_c_b",
+            "strukturbericht": "E2_1",
+            "mineral": "(Cubic) Perovskite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.55,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -3.398394867633905e-16,
+                        5.55,
+                        3.398394867633905e-16
+                    ],
+                    [
+                        -2.7749999999999995,
+                        -2.775,
+                        5.15
+                    ]
+                ],
+                "a": 5.55,
+                "b": 5.55,
+                "c": 6.474855210736376,
+                "alpha": 115.37754126999502,
+                "beta": 115.37754126999502,
+                "gamma": 90.0,
+                "volume": 158.632875
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.775,
+                        2.775,
+                        1.6991974338169524e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        2.7749999999999995,
+                        2.5750000000000006
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.39000000000000007,
+                        0.38000000000000006,
+                        0.2600000000000001
+                    ],
+                    "xyz": [
+                        1.443,
+                        1.3875000000000002,
+                        1.3390000000000009
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.87,
+                        0.8800000000000001,
+                        0.26
+                    ],
+                    "xyz": [
+                        4.107,
+                        4.1625000000000005,
+                        1.3390000000000004
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1200000000000001,
+                        0.6100000000000002,
+                        0.7400000000000002
+                    ],
+                    "xyz": [
+                        -1.3874999999999997,
+                        1.3320000000000003,
+                        3.8110000000000017
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6200000000000001,
+                        0.13000000000000012,
+                        0.7400000000000002
+                    ],
+                    "xyz": [
+                        1.3875000000000002,
+                        -1.3319999999999999,
+                        3.8110000000000013
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {Harry Hahn and G\\\"{u}nter Frank and Wilhelm Klingler and Anne-Dorothee St\\\"{o}rger and Georg St\\\"{o}rger},\n    title = {  Untersuchungen \\\"{u}ber tern\\\"{a}re Chalkogenide. VI. \\\"{U}ber tern\\\"{a}re Chalogenide des Aluminiums, Galliums und Indiums mit Zink, Cadmium und Quecksilber},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"279\",\n    year = \"1955\",\n    page_first = \"241\",\n    page_last = \"270\",\n    pages = \"241--270\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.460580"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI14",
+            "aflow": "A2BC4_tI14_82_bc_a_g",
+            "strukturbericht": "E3",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.53,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.7738250000687554e-16,
+                        4.53,
+                        2.7738250000687554e-16
+                    ],
+                    [
+                        -2.2649999999999997,
+                        -2.265,
+                        5.55
+                    ]
+                ],
+                "a": 4.53,
+                "b": 4.53,
+                "c": 6.40803792123611,
+                "alpha": 110.69923339785953,
+                "beta": 110.69923339785953,
+                "gamma": 90.0,
+                "volume": 113.890995
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        2.2649999999999997,
+                        2.775
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7499999999999999,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.2649999999999997,
+                        0.0,
+                        2.775
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3799999999999999,
+                        0.37999999999999995,
+                        0.7599999999999999
+                    ],
+                    "xyz": [
+                        7.147615832536755e-17,
+                        -4.398703623564869e-17,
+                        4.217999999999999
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.62,
+                        0.62,
+                        0.24
+                    ],
+                    "xyz": [
+                        2.265,
+                        2.265,
+                        1.332
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ba"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. R. Andress and E. Alberti\",\n    title = {  R\\\"{o}ntgenographische Untersuchung der Legierungsreihe Aluminium-Barium},\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"27\",\n    year = \"1935\",\n    page_first = \"126\",\n    page_last = \"128\",\n    pages = \"126--128\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.476741"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI10",
+            "aflow": "A4B_tI10_139_de_a",
+            "strukturbericht": "D1_3",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.8444,
+                        -0.0,
+                        1.7416926777473655e-16
+                    ],
+                    [
+                        -1.4222000000000001,
+                        2.93445,
+                        9.259860610052924e-17
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        4.9316
+                    ]
+                ],
+                "a": 2.8444,
+                "b": 3.2609277272733292,
+                "c": 4.9316,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 115.85744565417887,
+                "volume": 41.162830228728
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.10227999999999995,
+                        0.2045599999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.966403300774799e-17,
+                        0.6002710919999997,
+                        1.2329
+                    ],
+                    "label": "U"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "U",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8977200000000001,
+                        0.7954400000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        1.4221999999999997,
+                        2.3341789080000006,
+                        3.6987000000000005
+                    ],
+                    "label": "U"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"C. S. Barrett and M. H. Mueller and R. L. Hitterman\",\n    title = \"  Crystal Structure Variations in Alpha Uranium at Low Temperatures\",\n    journal = \" Physical Review\",\n    volume = \"129\",\n    year = \"1963\",\n    page_first = \"625\",\n    page_last = \"629\",\n    pages = \"625--629\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.485551"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC4",
+            "aflow": "A_oC4_63_c",
+            "strukturbericht": "A20",
+            "mineral": "alpha U"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.0340624448875677e-16,
+                        4.955,
+                        3.0340624448875677e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        5.472
+                    ],
+                    [
+                        6.344893250935964,
+                        -2.4775,
+                        -0.7828017847624312
+                    ]
+                ],
+                "a": 4.955,
+                "b": 5.472,
+                "c": 6.856271235153989,
+                "alpha": 96.5559333978429,
+                "beta": 111.18300532800981,
+                "gamma": 90.0,
+                "volume": 172.03391283149753
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4169999999999999,
+                        0.077,
+                        0.21199999999999994
+                    ],
+                    "xyz": [
+                        1.345117369198424,
+                        1.541005,
+                        0.2553900216303648
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20500000000000004,
+                        0.423,
+                        0.788
+                    ],
+                    "xyz": [
+                        4.99977588173754,
+                        -0.9364949999999997,
+                        1.6978081936072045
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5830000000000001,
+                        0.9229999999999999,
+                        0.788
+                    ],
+                    "xyz": [
+                        4.9997758817375395,
+                        0.9364950000000002,
+                        4.433808193607204
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7949999999999999,
+                        0.577,
+                        0.21199999999999994
+                    ],
+                    "xyz": [
+                        1.3451173691984237,
+                        3.413995,
+                        2.9913900216303646
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5727,
+                        0.25,
+                        2.252511298778642e-33
+                    ],
+                    "xyz": [
+                        -1.7376075621871097e-16,
+                        2.8377285,
+                        1.3680000000000003
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4273,
+                        0.7499999999999999,
+                        3.0554404471810426e-33
+                    ],
+                    "xyz": [
+                        -1.2964548827004575e-16,
+                        2.1172715,
+                        4.104
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19099999999999992,
+                        0.42129999999999995,
+                        0.1916
+                    ],
+                    "xyz": [
+                        1.2156815468793307,
+                        0.47171599999999964,
+                        2.1553687780395183
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9994000000000001,
+                        0.07869999999999998,
+                        0.8083999999999999
+                    ],
+                    "xyz": [
+                        5.129211704056632,
+                        2.9492160000000003,
+                        -0.20217056280194912
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.809,
+                        0.5787,
+                        0.8083999999999999
+                    ],
+                    "xyz": [
+                        5.129211704056632,
+                        2.0057840000000007,
+                        2.533829437198051
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0005999999999999337,
+                        0.9213,
+                        0.1916
+                    ],
+                    "xyz": [
+                        1.2156815468793307,
+                        -0.4717160000000003,
+                        4.891368778039519
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7852999999999999,
+                        0.31379999999999997,
+                        0.4253999999999998
+                    ],
+                    "xyz": [
+                        2.6991175889481576,
+                        2.837233,
+                        1.384109720762062
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.35990000000000005,
+                        0.18619999999999995,
+                        0.5746
+                    ],
+                    "xyz": [
+                        3.645775661987805,
+                        0.35973300000000025,
+                        0.569088494475507
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2147000000000001,
+                        0.6861999999999998,
+                        0.5746
+                    ],
+                    "xyz": [
+                        3.645775661987805,
+                        -0.35973299999999947,
+                        3.3050884944755063
+                    ],
+                    "label": "Pd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6400999999999999,
+                        0.8138,
+                        0.4253999999999999
+                    ],
+                    "xyz": [
+                        2.6991175889481585,
+                        2.1177669999999997,
+                        4.120109720762062
+                    ],
+                    "label": "Pd"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Erik Stenberg\",\n    title = \"  The Crystal Structures of Pd$_5$B$_2$, (Mn$_5$C$_2$), and Pd$_3$B\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"15\",\n    year = \"1961\",\n    page_first = \"861\",\n    page_last = \"870\",\n    pages = \"861--870\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.498602"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC28",
+            "aflow": "A2B5_mC28_15_f_e2f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.4940000000000007,
+                        -2.587683906507903,
+                        -3.659244635852291e-16
+                    ],
+                    [
+                        -1.4939999999999993,
+                        2.587683906507903,
+                        1.8296223179261456e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -23.372
+                    ]
+                ],
+                "a": 2.988000000000001,
+                "b": 2.988,
+                "c": 23.372,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 180.71229260955332
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.8457
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -19.7657004
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.3457
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -8.0797004
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.1543
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.6062996
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.6543
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -15.2922996
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.9461
+                    ],
+                    "xyz": [
+                        -1.4940149400000002,
+                        -0.8625526765562795,
+                        -22.1122492
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.44610000000000005
+                    ],
+                    "xyz": [
+                        -1.4940149399999998,
+                        0.8625526765562797,
+                        -10.4262492
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.05390000000000017
+                    ],
+                    "xyz": [
+                        -1.4940149399999998,
+                        0.8625526765562797,
+                        -1.259750800000004
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.5539000000000001
+                    ],
+                    "xyz": [
+                        -1.4940000000000002,
+                        -0.8625785533953443,
+                        -12.9457508
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.4940149400000002,
+                        -0.8625526765562795,
+                        -17.529
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.4940149399999998,
+                        0.8625526765562797,
+                        -5.843000000000003
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -11.686
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.395
+                    ],
+                    "xyz": [
+                        -1.4940149400000002,
+                        -0.8625526765562795,
+                        -9.23194
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.895
+                    ],
+                    "xyz": [
+                        -1.4940149399999998,
+                        0.8625526765562797,
+                        -20.91794
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666700000000001,
+                        0.605
+                    ],
+                    "xyz": [
+                        -1.4940149399999998,
+                        0.8625526765562797,
+                        -14.14006
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.10499999999999998
+                    ],
+                    "xyz": [
+                        -1.4940000000000002,
+                        -0.8625785533953443,
+                        -2.4540599999999997
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. W. Barsoum and C. J. Rawn and T. El-Raghy and A. T. Procopio and W. D. Porter and H. Wang and C. R. Hubbard\",\n    title = \"  Thermal Properties of Ti$_4$AlN$_3$\",\n    journal = \" Journal of Applied Physics\",\n    volume = \"87\",\n    year = \"2000\",\n    page_first = \"8407\",\n    page_last = \"8414\",\n    pages = \"8407--8414\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.516255"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP16",
+            "aflow": "AB3C4_hP16_194_c_af_ef",
+            "strukturbericht": "None",
+            "mineral": "MAX Phase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5805000000000007,
+                        -2.737506301362611,
+                        -3.8711085321047834e-16
+                    ],
+                    [
+                        -1.5804999999999993,
+                        2.737506301362611,
+                        1.9355542660523917e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.295
+                    ]
+                ],
+                "a": 3.161000000000001,
+                "b": 3.161,
+                "c": 12.295,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 106.3917999617757
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.580515805,
+                        -0.9124929754331992,
+                        -9.22125
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.5805158049999997,
+                        0.9124929754331988,
+                        -3.0737500000000013
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.37250000000000016
+                    ],
+                    "xyz": [
+                        -1.580515805,
+                        -0.9124929754331992,
+                        -4.5798875000000026
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.8725
+                    ],
+                    "xyz": [
+                        -1.5805158049999997,
+                        0.9124929754331988,
+                        -10.7273875
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.6275
+                    ],
+                    "xyz": [
+                        -1.5805158049999997,
+                        0.9124929754331988,
+                        -7.715112499999999
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333,
+                        0.12749999999999995
+                    ],
+                    "xyz": [
+                        -1.5805000000000002,
+                        -0.9125203504962127,
+                        -1.5676124999999996
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {B. Sch\\\"{o}nfeld and J. J. Huang and S. C. Moss},\n    title = \"  Anisotropic Mean-Square Displacements (MSD) in single Crystals of 2H- and 3R-MoS$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"39\",\n    year = \"1983\",\n    page_first = \"404\",\n    page_last = \"407\",\n    pages = \"404--407\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.527722"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB2_hP6_194_c_f",
+            "strukturbericht": "C7",
+            "mineral": "Molybdenite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.5990000000000015,
+                        -4.501600048871513,
+                        -6.365714061967942e-16
+                    ],
+                    [
+                        -2.598999999999999,
+                        4.501600048871513,
+                        3.182857030983971e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -13.21
+                    ]
+                ],
+                "a": 5.198000000000001,
+                "b": 5.198,
+                "c": 13.21,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 309.10497828379084
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4999999999999999,
+                        0.837
+                    ],
+                    "xyz": [
+                        -2.5989999999999998,
+                        -4.997780021910884e-16,
+                        -11.05677
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999999,
+                        0.5036666666666667
+                    ],
+                    "xyz": [
+                        -3.8984999999999994,
+                        2.250800024435756,
+                        -6.653436666666668
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5000000000000001,
+                        0.17033333333333345
+                    ],
+                    "xyz": [
+                        -3.898500000000001,
+                        -2.250800024435756,
+                        -2.2501033333333353
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4999999999999999,
+                        0.16300000000000014
+                    ],
+                    "xyz": [
+                        -2.5989999999999998,
+                        -4.997780021910884e-16,
+                        -2.1532300000000024
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999999,
+                        0.8296666666666667
+                    ],
+                    "xyz": [
+                        -3.8984999999999994,
+                        2.250800024435756,
+                        -10.959896666666667
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5000000000000001,
+                        0.4963333333333335
+                    ],
+                    "xyz": [
+                        -3.898500000000001,
+                        -2.250800024435756,
+                        -6.556563333333337
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8859,
+                        0.11410000000000001,
+                        1.156296424095416e-33
+                    ],
+                    "xyz": [
+                        -2.5990000000000015,
+                        -3.474334917719034,
+                        -5.276222100262129e-16
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11409999999999998,
+                        0.22819999999999974,
+                        0.6666666666666667
+                    ],
+                    "xyz": [
+                        -0.8896376999999992,
+                        0.5136325655762386,
+                        -8.806666666666668
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22819999999999985,
+                        0.11409999999999988,
+                        0.3333333333333335
+                    ],
+                    "xyz": [
+                        -0.8896376999999995,
+                        -0.5136325655762395,
+                        -4.403333333333336
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.11409999999999987,
+                        0.8858999999999998,
+                        1.0
+                    ],
+                    "xyz": [
+                        -2.5989999999999984,
+                        3.4743349177190335,
+                        -13.21
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8858999999999999,
+                        0.7718000000000002,
+                        0.6666666666666667
+                    ],
+                    "xyz": [
+                        -4.308362300000001,
+                        -0.5136325655762386,
+                        -8.806666666666668
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7717999999999999,
+                        0.8858999999999999,
+                        0.3333333333333335
+                    ],
+                    "xyz": [
+                        -4.3083623,
+                        0.5136325655762394,
+                        -4.403333333333336
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.605
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.16666666666666685
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.2016666666666693
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -11.008333333333336
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.4999999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.5989999999999998,
+                        -4.997780021910884e-16,
+                        -6.605
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.9999999999999999,
+                        0.16666666666666685
+                    ],
+                    "xyz": [
+                        -3.8984999999999994,
+                        2.250800024435756,
+                        -2.2016666666666693
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5000000000000001,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -3.898500000000001,
+                        -2.250800024435756,
+                        -11.008333333333336
+                    ],
+                    "label": "Ni"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {J. Schefer and P. Fischer and W. H\\\"{a}lg and F. Stucki and L. Schlapbach and J. J. Didisheim and K. Yvon and A. F. Andresen},\n    title = \"  New structure results for hydrides and deuterides of the hydrogen storage material Mg$_2$Ni\",\n    journal = \" Journal of the Less Common Metals\",\n    volume = \"74\",\n    year = \"1980\",\n    page_first = \"65\",\n    page_last = \"73\",\n    pages = \"65--73\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.546480"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP18",
+            "aflow": "A2B_hP18_180_fi_bd",
+            "strukturbericht": "C_a",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5774999999999995,
+                        -1.5775,
+                        1.5774999999999997
+                    ],
+                    [
+                        -1.5775,
+                        1.5775,
+                        -1.5775
+                    ],
+                    [
+                        1.5775,
+                        -1.5775,
+                        -1.5775
+                    ]
+                ],
+                "a": 2.732310148939903,
+                "b": 2.7323101489399035,
+                "c": 2.7323101489399035,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 15.702474437499996
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "W",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "W"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Wheller P. Davey\",\n    title = \"  The Lattice Parameter and Density of Pure Tungsten\",\n    journal = \" Physical Review\",\n    volume = \"26\",\n    year = \"1925\",\n    page_first = \"736\",\n    page_last = \"738\",\n    pages = \"736--738\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.567708"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI2",
+            "aflow": "A_cI2_229_a",
+            "strukturbericht": "A2",
+            "mineral": "Tungsten"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.71136801331224e-16,
+                        -4.428,
+                        -2.71136801331224e-16
+                    ],
+                    [
+                        -5.464,
+                        0.0,
+                        -3.3457350552705694e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.472
+                    ]
+                ],
+                "a": 4.428,
+                "b": 5.464,
+                "c": 7.472,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 180.781991424
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.94869,
+                        0.6363800000000001
+                    ],
+                    "xyz": [
+                        -5.183642160000001,
+                        -3.3209999999999997,
+                        -4.755031360000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.44869000000000003,
+                        0.86362
+                    ],
+                    "xyz": [
+                        -2.45164216,
+                        -3.3209999999999997,
+                        -6.452968640000001
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.05130999999999997,
+                        0.36362000000000017
+                    ],
+                    "xyz": [
+                        -0.28035783999999975,
+                        -1.107,
+                        -2.7169686400000015
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.55131,
+                        0.13638000000000006
+                    ],
+                    "xyz": [
+                        -3.01235784,
+                        -1.107,
+                        -1.0190313600000007
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.77549,
+                        0.34374000000000016
+                    ],
+                    "xyz": [
+                        -4.23727736,
+                        -3.3209999999999997,
+                        -2.568425280000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.27549,
+                        0.15625999999999995
+                    ],
+                    "xyz": [
+                        -1.50527736,
+                        -3.3209999999999997,
+                        -1.16757472
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.2245100000000001,
+                        0.65626
+                    ],
+                    "xyz": [
+                        -1.2267226400000006,
+                        -1.107,
+                        -4.90357472
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.72451,
+                        0.8437399999999999
+                    ],
+                    "xyz": [
+                        -3.95872264,
+                        -1.107,
+                        -6.30442528
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.44199,
+                        0.35340000000000005
+                    ],
+                    "xyz": [
+                        -2.41503336,
+                        -3.3209999999999997,
+                        -2.6406048000000006
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.9419900000000001,
+                        0.14659999999999995
+                    ],
+                    "xyz": [
+                        -5.147033360000001,
+                        -3.3209999999999997,
+                        -1.0953952000000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.5580099999999999,
+                        0.6466000000000001
+                    ],
+                    "xyz": [
+                        -3.0489666399999997,
+                        -1.107,
+                        -4.831395200000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.05801000000000012,
+                        0.8534000000000002
+                    ],
+                    "xyz": [
+                        -0.3169666400000006,
+                        -1.107,
+                        -6.376604800000002
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9421,
+                        0.86921,
+                        0.93457
+                    ],
+                    "xyz": [
+                        -4.749363440000001,
+                        -4.1716188,
+                        -6.983107040000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5579000000000001,
+                        0.36921000000000004,
+                        0.5654300000000001
+                    ],
+                    "xyz": [
+                        -2.01736344,
+                        -2.4703812000000003,
+                        -4.224892960000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44210000000000005,
+                        0.13078999999999996,
+                        0.06542999999999999
+                    ],
+                    "xyz": [
+                        -0.7146365599999998,
+                        -1.9576188,
+                        -0.4888929600000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05789999999999995,
+                        0.63079,
+                        0.43457
+                    ],
+                    "xyz": [
+                        -3.44663656,
+                        -0.2563811999999998,
+                        -3.2471070400000004
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05789999999999995,
+                        0.13078999999999996,
+                        0.0654300000000001
+                    ],
+                    "xyz": [
+                        -0.7146365599999999,
+                        -0.2563811999999998,
+                        -0.4888929600000008
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.44210000000000005,
+                        0.63079,
+                        0.4345700000000001
+                    ],
+                    "xyz": [
+                        -3.44663656,
+                        -1.9576188,
+                        -3.2471070400000013
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5579000000000001,
+                        0.86921,
+                        0.93457
+                    ],
+                    "xyz": [
+                        -4.749363440000001,
+                        -2.4703812000000003,
+                        -6.983107040000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9421,
+                        0.36921000000000004,
+                        0.5654300000000001
+                    ],
+                    "xyz": [
+                        -2.01736344,
+                        -4.1716188,
+                        -4.224892960000001
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Roger Naslain and Alain Guette and Michel Barret\",\n    title = \"  Sur le diborure et le t\\'{e}traborure de magn\\'{e}sium. Consid\\'{e}rations cristallochimiques sur les t\\'{e}traborures\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"8\",\n    year = \"1973\",\n    page_first = \"68\",\n    page_last = \"85\",\n    pages = \"68--85\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.580333"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP20",
+            "aflow": "A4B_oP20_62_2cd_c",
+            "strukturbericht": "None",
+            "mineral": "Magnesium tetraboride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.07925,
+                        0.0,
+                        2.49782022771092e-16
+                    ],
+                    [
+                        -2.49782022771092e-16,
+                        4.07925,
+                        2.49782022771092e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.07925
+                    ]
+                ],
+                "a": 4.07925,
+                "b": 4.07925,
+                "c": 4.07925,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 67.87986448457812
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cs",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cs"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.039625,
+                        2.039625,
+                        2.0396250000000005
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. Ganesan and K. S. Girirajan\",\n    title = \"  Lattice parameter and thermal expansion of CsCl and CsBr by x-ray powder diffraction. I. Thermal expansion of CsCl from room temperature to 90$^{\\circ}$ K\",\n    journal = \" Paramana -- Journal of Physics\",\n    volume = \"27\",\n    year = \"1986\",\n    page_first = \"469\",\n    page_last = \"474\",\n    pages = \"469--474\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.598847"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP2",
+            "aflow": "AB_cP2_221_b_a",
+            "strukturbericht": "B2",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.48688,
+                        0.0,
+                        2.7474216150791384e-16
+                    ],
+                    [
+                        -2.7474216150791384e-16,
+                        4.48688,
+                        2.7474216150791384e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        4.48688
+                    ]
+                ],
+                "a": 4.48688,
+                "b": 4.48688,
+                "c": 4.48688,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 90.33028155599668
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.13652,
+                        0.13652,
+                        0.13652
+                    ],
+                    "xyz": [
+                        0.6125488576,
+                        0.6125488576,
+                        0.6125488576000001
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.63652,
+                        0.36348,
+                        0.86348
+                    ],
+                    "xyz": [
+                        2.8559888576,
+                        1.6308911424,
+                        3.8743311424000004
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.86348,
+                        0.63652,
+                        0.36348
+                    ],
+                    "xyz": [
+                        3.8743311424000004,
+                        2.8559888576,
+                        1.6308911424000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.36348,
+                        0.86348,
+                        0.63652
+                    ],
+                    "xyz": [
+                        1.6308911423999999,
+                        3.8743311424000004,
+                        2.8559888576000003
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8424,
+                        0.8424,
+                        0.8424
+                    ],
+                    "xyz": [
+                        3.779747712,
+                        3.7797477120000003,
+                        3.7797477120000007
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.34240000000000004,
+                        0.6576,
+                        0.15759999999999996
+                    ],
+                    "xyz": [
+                        1.536307712,
+                        2.950572288,
+                        0.7071322880000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15759999999999996,
+                        0.34240000000000004,
+                        0.6576
+                    ],
+                    "xyz": [
+                        0.7071322879999997,
+                        1.5363077120000002,
+                        2.950572288
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6576,
+                        0.15759999999999996,
+                        0.34240000000000004
+                    ],
+                    "xyz": [
+                        2.950572288,
+                        0.7071322879999998,
+                        1.5363077120000004
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"L. Vo\\v{c}adlo and K. S. Knight and G. D. Price and I. G. Wood\",\n    title = \"  Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction\",\n    journal = \" Physics and Chemistry of Minerals\",\n    volume = \"29\",\n    year = \"2002\",\n    page_first = \"132\",\n    page_last = \"139\",\n    pages = \"132--139\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.608988"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "AB_cP8_198_a_a",
+            "strukturbericht": "B20",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.2054
+                    ],
+                    [
+                        -2.425350000000001,
+                        -4.200829426137177,
+                        -5.940394228624066e-16
+                    ],
+                    [
+                        -2.425349999999999,
+                        4.200829426137177,
+                        2.970197114312033e-16
+                    ]
+                ],
+                "a": 4.2054,
+                "b": 4.850700000000001,
+                "c": 4.8507,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 85.6932814507329
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        3.284947157838121e-34,
+                        0.6751,
+                        0.6751
+                    ],
+                    "xyz": [
+                        -3.27470757,
+                        -1.8380747020185076e-16,
+                        -2.0051800718720538e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6750999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -4.062703784999999,
+                        1.3648494805519689,
+                        -2.1027
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        3.4099826268033895e-33,
+                        1.0,
+                        0.3249
+                    ],
+                    "xyz": [
+                        -3.2133462150000005,
+                        -2.835979945585208,
+                        -4.975377186184086e-16
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.32489999999999997,
+                        0.32489999999999997
+                    ],
+                    "xyz": [
+                        -1.5759924299999997,
+                        -3.823713472318055e-17,
+                        -2.1027
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.32489999999999997,
+                        1.248471689399845e-16
+                    ],
+                    "xyz": [
+                        -0.7879962150000005,
+                        -1.3648494805519682,
+                        -4.2054
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Fe",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.6751000000000001
+                    ],
+                    "xyz": [
+                        -4.062703785,
+                        -1.3648494805519682,
+                        -2.1027000000000005
+                    ],
+                    "label": "Fe"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.66667,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -2.4253742535000002,
+                        -1.4002624726143051,
+                        -3.1540500000000002
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.33333999999999997,
+                        0.6666699999999999
+                    ],
+                    "xyz": [
+                        -2.4253742534999994,
+                        1.400262472614305,
+                        -1.05135
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Marianne Reibold and Alexander A. Levin and Dirk C. Meyer and Peter Paufler and Werner Kochmann\",\n    title = \"  Microstructure of a Damascene sabre after annealing\",\n    journal = \" International Journal of Materials Research\",\n    volume = \"97\",\n    year = \"2006\",\n    page_first = \"1172\",\n    page_last = \"1182\",\n    pages = \"1172--1182\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.618847"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "AB3_hP8_182_c_g",
+            "strukturbericht": "None",
+            "mineral": "Upper Bainite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.4211267219143175e-16,
+                        -3.954,
+                        -2.4211267219143175e-16
+                    ],
+                    [
+                        -4.554067257133314,
+                        1.977,
+                        0.6044066656699457
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.479
+                    ]
+                ],
+                "a": 3.954,
+                "b": 5.001336321424506,
+                "c": 6.479,
+                "alpha": 96.94110529248438,
+                "beta": 90.0,
+                "gamma": 113.28433330012952,
+                "volume": 116.6659401549545
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.85714,
+                        0.71428,
+                        0.57143
+                    ],
+                    "xyz": [
+                        -3.252879160425183,
+                        -1.9769999999999999,
+                        -3.2705793768452716
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14286,
+                        0.28572,
+                        0.4285699999999999
+                    ],
+                    "xyz": [
+                        -1.3011880967081302,
+                        -5.271921565963567e-17,
+                        -2.6040139574847827
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7142900000000001,
+                        0.42857999999999996,
+                        0.14285999999999988
+                    ],
+                    "xyz": [
+                        -1.9517821450621953,
+                        -1.9770000000000003,
+                        -0.6665533312271741
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.28571,
+                        0.57142,
+                        0.85714
+                    ],
+                    "xyz": [
+                        -2.6022851120711183,
+                        2.3567672258195675e-17,
+                        -5.20804000310288
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5714299999999999,
+                        0.14286,
+                        0.7142899999999999
+                    ],
+                    "xyz": [
+                        -0.650594048354065,
+                        -1.9769999999999996,
+                        -4.541539373742391
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42857,
+                        0.85714,
+                        0.2857099999999999
+                    ],
+                    "xyz": [
+                        -3.9034732087792485,
+                        8.187075906107566e-17,
+                        -1.3330539605876623
+                    ],
+                    "label": "Mn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. G. Humble\",\n    title = \"  Establishment of an ordered phase of composition Au$_5$Mn$_2$ in the gold-manganese system\",\n    journal = \" Acta Crystallographica\",\n    volume = \"17\",\n    year = \"1964\",\n    page_first = \"1485\",\n    page_last = \"1486\",\n    pages = \"1485--1486\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.630944"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC14",
+            "aflow": "A5B2_mC14_12_a2i_i",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.820000000000001,
+                        -3.152332469775357,
+                        -4.457714348896366e-16
+                    ],
+                    [
+                        -1.8199999999999992,
+                        3.152332469775357,
+                        2.228857174448183e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.28
+                    ]
+                ],
+                "a": 3.640000000000001,
+                "b": 3.6399999999999997,
+                "c": 12.28,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 140.90673953298264
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.3333400000000001,
+                        0.875
+                    ],
+                    "xyz": [
+                        -1.8200182000000005,
+                        -1.0507669821502197,
+                        -10.745
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.66667,
+                        0.375
+                    ],
+                    "xyz": [
+                        -1.8200182,
+                        1.0507669821502195,
+                        -4.6049999999999995
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.66667,
+                        0.125
+                    ],
+                    "xyz": [
+                        -1.8200182,
+                        1.0507669821502195,
+                        -1.535
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333000000000007,
+                        0.625
+                    ],
+                    "xyz": [
+                        -1.8200000000000005,
+                        -1.0507985054749174,
+                        -7.675
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.14
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.3333400000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.8200182000000005,
+                        -1.0507669821502197,
+                        -3.0700000000000003
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.66667,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.8200182,
+                        1.0507669821502195,
+                        -9.209999999999999
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"K. Bachmayer and H. Nowotny and A. Kohl\",\n    title = \"  Die Struktur von TiAs\",\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"86\",\n    year = \"1955\",\n    page_first = \"39\",\n    page_last = \"43\",\n    pages = \"39--43\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.645168"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "AB_hP8_194_ad_f",
+            "strukturbericht": "B_i",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.775,
+                        -1.775,
+                        0.0
+                    ],
+                    [
+                        -1.775,
+                        0.0,
+                        -1.775
+                    ],
+                    [
+                        0.0,
+                        -1.775,
+                        -1.775
+                    ]
+                ],
+                "a": 2.5102290732122436,
+                "b": 2.5102290732122436,
+                "c": 2.5102290732122436,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 11.184718749999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.8750000000000001,
+                        0.8749999999999998
+                    ],
+                    "xyz": [
+                        -3.10625,
+                        -3.1062499999999993,
+                        -3.1062499999999997
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12500000000000033,
+                        0.12499999999999996,
+                        0.12499999999999992
+                    ],
+                    "xyz": [
+                        -0.4437500000000005,
+                        -0.4437500000000004,
+                        -0.44374999999999976
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. H. Bragg and W. L. Bragg\",\n    title = \"  The Structure of Diamond\",\n    journal = \" Proceedings of the Royal Society of London, Series A\",\n    volume = \"89\",\n    year = \"1913\",\n    page_first = \"277\",\n    page_last = \"291\",\n    pages = \"277--291\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.678719"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF8",
+            "aflow": "A_cF8_227_a",
+            "strukturbericht": "A4",
+            "mineral": "diamond"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.7402,
+                        0.0,
+                        2.2902119790854653e-16
+                    ],
+                    [
+                        -2.2902119790854653e-16,
+                        3.7402,
+                        2.2902119790854653e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.7402
+                    ]
+                ],
+                "a": 3.7402,
+                "b": 3.7402,
+                "c": 3.7402,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 52.32201700880801
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.1451059895427327e-16,
+                        1.8701,
+                        1.8701000000000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.8700999999999999,
+                        1.8701,
+                        2.2902119790854653e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.8701,
+                        0.0,
+                        1.8701000000000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Au"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"E. A. Owen and Y. H. Liu\",\n    title = \"  The Thermal Expansion of the Gold-Copper Alloy AuCu$_3$\",\n    journal = \" Philosophical Magazine\",\n    volume = \"38\",\n    year = \"1947\",\n    page_first = \"354\",\n    page_last = \"360\",\n    pages = \"354--360\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.690928"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP4",
+            "aflow": "AB3_cP4_221_a_c",
+            "strukturbericht": "L1_2",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.4162,
+                        0.0,
+                        3.928789396344624e-16
+                    ],
+                    [
+                        -3.928789396344624e-16,
+                        6.4162,
+                        3.928789396344624e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.4162
+                    ]
+                ],
+                "a": 6.4162,
+                "b": 6.4162,
+                "c": 6.4162,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 264.13969909952795
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6297,
+                        0.6297,
+                        0.6297
+                    ],
+                    "xyz": [
+                        4.04028114,
+                        4.04028114,
+                        4.04028114
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12970000000000015,
+                        0.8703,
+                        0.37029999999999996
+                    ],
+                    "xyz": [
+                        0.8321811400000007,
+                        5.58401886,
+                        2.37591886
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37029999999999996,
+                        0.12970000000000015,
+                        0.8703
+                    ],
+                    "xyz": [
+                        2.3759188599999996,
+                        0.832181140000001,
+                        5.58401886
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8703,
+                        0.37029999999999996,
+                        0.12970000000000015
+                    ],
+                    "xyz": [
+                        5.58401886,
+                        2.3759188599999996,
+                        0.8321811400000014
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.37029999999999996,
+                        0.37029999999999996,
+                        0.37029999999999996
+                    ],
+                    "xyz": [
+                        2.3759188599999996,
+                        2.3759188599999996,
+                        2.37591886
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8703,
+                        0.12970000000000015,
+                        0.6297
+                    ],
+                    "xyz": [
+                        5.58401886,
+                        0.832181140000001,
+                        4.04028114
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6297,
+                        0.8703,
+                        0.12970000000000015
+                    ],
+                    "xyz": [
+                        4.04028114,
+                        5.58401886,
+                        0.8321811400000015
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12970000000000015,
+                        0.6297,
+                        0.8703
+                    ],
+                    "xyz": [
+                        0.8321811400000008,
+                        4.04028114,
+                        5.58401886
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1527,
+                        0.1527,
+                        0.1527
+                    ],
+                    "xyz": [
+                        0.9797537399999999,
+                        0.97975374,
+                        0.9797537400000002
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6527000000000001,
+                        0.3473,
+                        0.8472999999999999
+                    ],
+                    "xyz": [
+                        4.18785374,
+                        2.22834626,
+                        5.43644626
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8472999999999999,
+                        0.6527000000000001,
+                        0.3473
+                    ],
+                    "xyz": [
+                        5.436446259999999,
+                        4.18785374,
+                        2.2283462600000004
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3473,
+                        0.8472999999999999,
+                        0.6527000000000001
+                    ],
+                    "xyz": [
+                        2.2283462599999995,
+                        5.436446259999999,
+                        4.18785374
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8472999999999999,
+                        0.8472999999999999,
+                        0.8472999999999999
+                    ],
+                    "xyz": [
+                        5.436446259999999,
+                        5.436446259999999,
+                        5.43644626
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3473,
+                        0.6527000000000001,
+                        0.1527
+                    ],
+                    "xyz": [
+                        2.2283462599999995,
+                        4.18785374,
+                        0.9797537400000004
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1527,
+                        0.3473,
+                        0.6527000000000001
+                    ],
+                    "xyz": [
+                        0.9797537399999999,
+                        2.22834626,
+                        4.18785374
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6527000000000001,
+                        0.1527,
+                        0.3473
+                    ],
+                    "xyz": [
+                        4.18785374,
+                        0.97975374,
+                        2.2283462600000004
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"S. Hull and D. A. Keen\",\n    title = \"  High-pressure polymorphism of the copper(I) halides: A neutron-diffraction study to ~10 GPa\",\n    journal = \" Physical Review B\",\n    volume = \"50\",\n    year = \"1994\",\n    page_first = \"5868\",\n    page_last = \"5885\",\n    pages = \"5868--5885\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.704147"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP16",
+            "aflow": "AB_cP16_205_c_c",
+            "strukturbericht": "None",
+            "mineral": "SC16 CuCl, stable at 5GPa"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -5.325,
+                        -5.325,
+                        0.0
+                    ],
+                    [
+                        -5.325,
+                        0.0,
+                        -5.325
+                    ],
+                    [
+                        0.0,
+                        -5.325,
+                        -5.325
+                    ]
+                ],
+                "a": 7.530687219636731,
+                "b": 7.530687219636731,
+                "c": 7.530687219636731,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 301.98740625000005
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7235,
+                        0.7235,
+                        0.27649999999999997
+                    ],
+                    "xyz": [
+                        -7.705275,
+                        -5.325,
+                        -5.325
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27649999999999975,
+                        0.2764999999999999,
+                        0.7235
+                    ],
+                    "xyz": [
+                        -2.9447249999999983,
+                        -5.324999999999999,
+                        -5.325
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27649999999999997,
+                        0.7235,
+                        0.7235
+                    ],
+                    "xyz": [
+                        -5.325,
+                        -5.325,
+                        -7.705275
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7234999999999998,
+                        0.2764999999999999,
+                        0.27649999999999997
+                    ],
+                    "xyz": [
+                        -5.324999999999999,
+                        -5.324999999999999,
+                        -2.9447249999999996
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7235,
+                        0.2764999999999999,
+                        0.7235
+                    ],
+                    "xyz": [
+                        -5.325,
+                        -7.705275,
+                        -5.325
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27649999999999997,
+                        0.7235,
+                        0.27649999999999997
+                    ],
+                    "xyz": [
+                        -5.325,
+                        -2.9447249999999996,
+                        -5.325
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.7500000000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        -7.987500000000001,
+                        -7.987500000000001,
+                        -7.987500000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.25
+                    ],
+                    "xyz": [
+                        -2.6625,
+                        -2.6625,
+                        -2.6625
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3809,
+                        0.3809,
+                        0.38089999999999996
+                    ],
+                    "xyz": [
+                        -4.056585,
+                        -4.056585,
+                        -4.056585
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38090000000000024,
+                        0.3809,
+                        0.8573
+                    ],
+                    "xyz": [
+                        -4.056585000000002,
+                        -6.593415000000001,
+                        -6.593415
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3809,
+                        0.8573,
+                        0.3809
+                    ],
+                    "xyz": [
+                        -6.593415,
+                        -4.056585,
+                        -6.593415
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8573,
+                        0.38089999999999996,
+                        0.3809
+                    ],
+                    "xyz": [
+                        -6.593415,
+                        -6.593415,
+                        -4.056585
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6191000000000002,
+                        0.6190999999999998,
+                        0.6191
+                    ],
+                    "xyz": [
+                        -6.593415,
+                        -6.593415000000001,
+                        -6.5934149999999985
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6191,
+                        0.6191,
+                        0.14270000000000002
+                    ],
+                    "xyz": [
+                        -6.593415,
+                        -4.056585,
+                        -4.056585
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6191,
+                        0.1427,
+                        0.6191
+                    ],
+                    "xyz": [
+                        -4.056585,
+                        -6.593415,
+                        -4.056585
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.14270000000000005,
+                        0.6191,
+                        0.6191
+                    ],
+                    "xyz": [
+                        -4.056585,
+                        -4.056585,
+                        -6.593415
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        5.237387141087193e-17,
+                        0.6601999999999995
+                    ],
+                    "xyz": [
+                        -1.4612783864886847e-15,
+                        -3.5155649999999983,
+                        -3.5155649999999974
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999998,
+                        1.0,
+                        0.3398000000000001
+                    ],
+                    "xyz": [
+                        -10.649999999999999,
+                        -7.134435,
+                        -7.134435000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6601999999999998,
+                        0.3398000000000002,
+                        9.187883891366888e-19
+                    ],
+                    "xyz": [
+                        -5.325,
+                        -3.515564999999999,
+                        -1.8094350000000012
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3397999999999999,
+                        0.6601999999999999,
+                        1.0
+                    ],
+                    "xyz": [
+                        -5.324999999999999,
+                        -7.134435,
+                        -8.840565
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6602000000000001,
+                        0.9999999999999998,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        -8.840565,
+                        -8.840565,
+                        -10.649999999999999
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.6601999999999998,
+                        0.3398000000000003
+                    ],
+                    "xyz": [
+                        -3.515565,
+                        -1.809435000000003,
+                        -5.325000000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999996,
+                        0.3398000000000003,
+                        0.6601999999999998
+                    ],
+                    "xyz": [
+                        -7.134434999999999,
+                        -8.840564999999996,
+                        -5.325000000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3398000000000001,
+                        3.2463462017686598e-18,
+                        8.999674375580303e-18
+                    ],
+                    "xyz": [
+                        -1.8094350000000006,
+                        -1.8094350000000006,
+                        -6.521005957438323e-17
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.220446049250313e-16,
+                        0.6601999999999993,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -3.515564999999998,
+                        -5.325000000000001,
+                        -8.840564999999996
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6601999999999998,
+                        9.187883891366888e-19,
+                        0.3398000000000002
+                    ],
+                    "xyz": [
+                        -3.515564999999999,
+                        -5.325,
+                        -1.8094350000000012
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9999999999999996,
+                        0.33980000000000016,
+                        0.9999999999999999
+                    ],
+                    "xyz": [
+                        -7.134434999999998,
+                        -10.649999999999997,
+                        -7.134435000000001
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3397999999999999,
+                        1.0,
+                        0.6601999999999999
+                    ],
+                    "xyz": [
+                        -7.134435,
+                        -5.324999999999999,
+                        -8.840565
+                    ],
+                    "label": "Cr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. L. Bowman and G. P. Arnold and E. K. Storms and N. G. Nereson\",\n    title = \"  The crystal structure of Cr$_{23}$C$_6$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"28\",\n    year = \"1972\",\n    page_first = \"3102\",\n    page_last = \"3103\",\n    pages = \"3102--3103\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.817414"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF116",
+            "aflow": "A6B23_cF116_225_e_acfh",
+            "strukturbericht": "D8_4",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.8664800000000006,
+                        1.654962999626679,
+                        2.371483333333334
+                    ],
+                    [
+                        -2.8664799999999997,
+                        1.6549629996266788,
+                        2.371483333333333
+                    ],
+                    [
+                        -8.881784197001252e-16,
+                        -3.309925999253358,
+                        2.3714833333333325
+                    ]
+                ],
+                "a": 4.0717985363732225,
+                "b": 4.071798536373222,
+                "c": 4.0717985363732225,
+                "alpha": 89.49500212809546,
+                "beta": 89.49500212809548,
+                "gamma": 89.49500212809545,
+                "volume": 67.50073965621434
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2448999999999999,
+                        0.7550999999999999,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -1.4624780960000001,
+                        2.9086200098523875e-16,
+                        3.557224999999998
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.2448999999999999,
+                        0.7551
+                    ],
+                    "xyz": [
+                        0.731239048,
+                        -1.2665431836142977,
+                        3.5572249999999994
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ni",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7551,
+                        0.4999999999999999,
+                        0.24489999999999992
+                    ],
+                    "xyz": [
+                        0.7312390480000007,
+                        1.2665431836142973,
+                        3.5572249999999994
+                    ],
+                    "label": "Ni"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2521,
+                        0.2521,
+                        0.25209999999999994
+                    ],
+                    "xyz": [
+                        3.4871121101787194e-17,
+                        1.4458976713311405e-16,
+                        1.7935528449999996
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7479000000000001,
+                        0.7479000000000001,
+                        0.7479
+                    ],
+                    "xyz": [
+                        9.097487918552368e-17,
+                        3.7221494296325826e-16,
+                        5.320897155
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"John B. Parise\",\n    title = \"  Structure of Hazelwoodite (Ni$_3$S$_2$\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"36\",\n    year = \"1980\",\n    page_first = \"1179\",\n    page_last = \"1180\",\n    pages = \"1179--1180\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.831462"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR5",
+            "aflow": "A3B2_hR5_155_e_c",
+            "strukturbericht": "D5_e",
+            "mineral": "Hazelwoodite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.118500000000001,
+                        -3.6693496358346676,
+                        -5.188828487987336e-16
+                    ],
+                    [
+                        -2.118499999999999,
+                        3.6693496358346676,
+                        2.594414243993668e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -7.247
+                    ]
+                ],
+                "a": 4.237000000000001,
+                "b": 4.237000000000001,
+                "c": 7.247,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 112.66935834775718
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333999999999997,
+                        0.84
+                    ],
+                    "xyz": [
+                        -2.118521185,
+                        -1.2231043141127698,
+                        -6.08748
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.84
+                    ],
+                    "xyz": [
+                        -2.118521184999999,
+                        1.2231043141127693,
+                        -6.087479999999999
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.16000000000000003
+                    ],
+                    "xyz": [
+                        -2.118521184999999,
+                        1.2231043141127693,
+                        -1.15952
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33332999999999996,
+                        0.16000000000000003
+                    ],
+                    "xyz": [
+                        -2.1185000000000005,
+                        -1.2231410076091283,
+                        -1.1595200000000006
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.6940000000000001
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.029418000000001
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.30600000000000005
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -2.217582
+                    ],
+                    "label": "Te"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Nowotny\",\n    title = \"  Die Kristallstruktur von Cu$_2$Te\",\n    journal = { Zeitschrift f\\\"{u}r Metallkunde},\n    volume = \"37\",\n    year = \"1946\",\n    page_first = \"40\",\n    page_last = \"42\",\n    pages = \"40--42\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.840587"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "A2B_hP6_191_h_e",
+            "strukturbericht": "C_h",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.4580400000000004,
+                        -4.257450167036604,
+                        -0.0
+                    ],
+                    [
+                        2.4580399999999987,
+                        -4.257450167036604,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.8383001113577357,
+                        4.151490000000001
+                    ]
+                ],
+                "a": 4.916080000000001,
+                "b": 4.91608,
+                "c": 5.028997588211127,
+                "alpha": 60.74001070523973,
+                "beta": 60.74001070523973,
+                "gamma": 59.999999999999986,
+                "volume": 86.89054296000559
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7630000000000001,
+                        0.763,
+                        0.7109999999999999
+                    ],
+                    "xyz": [
+                        -1.845231061281538e-15,
+                        -8.514900334073207,
+                        2.95170939
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2370000000000001,
+                        0.237,
+                        0.28899999999999926
+                    ],
+                    "xyz": [
+                        -8.193041978188372e-16,
+                        -2.838300111357734,
+                        1.1997806099999972
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5700000000000001,
+                        0.4299999999999998,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        -0.34412560000000186,
+                        -7.095750278394338,
+                        4.15149
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        4.440892098500626e-16,
+                        0.57,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.401082799999998,
+                        -2.4267465952108656,
+                        0.0
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.42999999999999994,
+                        1.1102230246251565e-16,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        -1.0569572000000003,
+                        -4.669003683183475,
+                        4.15149
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9299999999999999,
+                        0.07000000000000006,
+                        0.4999999999999998
+                    ],
+                    "xyz": [
+                        -2.1139144,
+                        -5.676600222715471,
+                        2.0757449999999995
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.9300000000000003,
+                        0.49999999999999956
+                    ],
+                    "xyz": [
+                        1.0569571999999985,
+                        -7.507303794541212,
+                        2.0757449999999986
+                    ],
+                    "label": "F"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "F",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0700000000000005,
+                        0.5,
+                        0.4999999999999991
+                    ],
+                    "xyz": [
+                        1.0569571999999978,
+                        -3.845896650889731,
+                        2.075744999999997
+                    ],
+                    "label": "F"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"J. A. A. Ketelaar\",\n    title = \"  Die Kristallstruktur der Aluminiumhalogenide: I. Die Kristallstruktur von AlF$_3$\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"85\",\n    year = \"1933\",\n    page_first = \"119\",\n    page_last = \"131\",\n    pages = \"119--131\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.858466"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR8",
+            "aflow": "AB3_hR8_155_c_de",
+            "strukturbericht": "D0_14",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -2.796
+                    ],
+                    [
+                        -2.9854999999999996,
+                        -3.378,
+                        -3.8965199531870914e-16
+                    ],
+                    [
+                        -2.9855,
+                        3.378,
+                        2.4033693433266794e-17
+                    ]
+                ],
+                "a": 2.796,
+                "b": 4.508225177384111,
+                "c": 4.508225177384111,
+                "alpha": 97.05905233795487,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 56.39542624799999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ir",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.78,
+                        0.21999999999999995
+                    ],
+                    "xyz": [
+                        -2.9854999999999996,
+                        -1.8916800000000003,
+                        -1.3980000000000001
+                    ],
+                    "label": "Ir"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ir",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.21999999999999997,
+                        0.7799999999999999
+                    ],
+                    "xyz": [
+                        -2.9854999999999996,
+                        1.8916799999999998,
+                        -1.398
+                    ],
+                    "label": "Ir"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.72,
+                        0.72
+                    ],
+                    "xyz": [
+                        -4.299119999999999,
+                        -1.077715694464132e-16,
+                        -2.7960000000000003
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.28,
+                        0.27999999999999997
+                    ],
+                    "xyz": [
+                        -1.67188,
+                        -1.907674018752914e-16,
+                        -2.796
+                    ],
+                    "label": "V"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"B. C. Giessen and N. J. Grant\",\n    title = \"  New intermediate phases in transition metal systems, III\",\n    journal = \" Acta Crytallographica\",\n    volume = \"18\",\n    year = \"1965\",\n    page_first = \"1080\",\n    page_last = \"1081\",\n    pages = \"1080--1081\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.870972"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oC8",
+            "aflow": "AB_oC8_65_j_g",
+            "strukturbericht": "None",
+            "mineral": "alpha iridium vanadium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.112999999999999,
+                        -3.113,
+                        3.1129999999999995
+                    ],
+                    [
+                        -3.113,
+                        3.113,
+                        -3.113
+                    ],
+                    [
+                        3.113,
+                        -3.113,
+                        -3.113
+                    ]
+                ],
+                "a": 5.391874163961914,
+                "b": 5.391874163961915,
+                "c": 5.391874163961915,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 120.66945558799999
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000001,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -1.5564999999999996,
+                        -1.5565,
+                        -1.5565000000000009
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        1.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        -4.669499999999999,
+                        -1.5565,
+                        -1.5565000000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        2.3782043543668614e-17,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        1.5565,
+                        -1.5565,
+                        -4.6695
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.9072509481726677e-16,
+                        5.194721673912219e-17
+                    ],
+                    "xyz": [
+                        -1.5565,
+                        -1.5564999999999996,
+                        1.5564999999999989
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5000000000000002,
+                        1.863805180434008e-16
+                    ],
+                    "xyz": [
+                        -3.113,
+                        1.1102230246251575e-16,
+                        -1.4934720127257604e-15
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.113
+                    ],
+                    "label": "Pt"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.1102230246251565e-16,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        6.912248551316225e-16,
+                        -3.1130000000000004,
+                        -1.3573586699067163e-15
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Ernesto E. Galloni and Angel E. Roffo Jr.\",\n    title = \"  The Crystalline Structure of Pt$_3$O$_4$\",\n    journal = \" The Journal of Chemical Physics\",\n    volume = \"9\",\n    year = \"1941\",\n    page_first = \"875\",\n    page_last = \"877\",\n    pages = \"875--877\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.895726"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI14",
+            "aflow": "A4B3_cI14_229_c_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.498850000000001,
+                        -4.32813516049349,
+                        -6.120417308098727e-16
+                    ],
+                    [
+                        -2.498849999999999,
+                        4.32813516049349,
+                        3.0602086540493634e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.4601
+                    ]
+                ],
+                "a": 4.997700000000002,
+                "b": 4.9977,
+                "c": 5.4601,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 118.10590023223597
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        8.622602100830194e-33
+                    ],
+                    "xyz": [
+                        -2.49885,
+                        0.0,
+                        -1.5301043270246822e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        1.0,
+                        0.6666666666666667
+                    ],
+                    "xyz": [
+                        -3.7482749999999996,
+                        2.164067580246745,
+                        -3.640066666666667
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.33333333333333337
+                    ],
+                    "xyz": [
+                        -3.7482750000000005,
+                        -2.164067580246745,
+                        -1.8200333333333338
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7928,
+                        0.20720000000000002,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.4988500000000005,
+                        -2.5345559499849877,
+                        -2.7300500000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20720000000000005,
+                        0.4144,
+                        0.16666666666666674
+                    ],
+                    "xyz": [
+                        -1.55328516,
+                        0.8967896052542509,
+                        -0.910016666666667
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4143999999999999,
+                        0.20719999999999997,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -1.55328516,
+                        -0.8967896052542508,
+                        -4.550083333333334
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20720000000000005,
+                        0.7928000000000002,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.49885,
+                        2.5345559499849886,
+                        -2.73005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7928,
+                        0.5856,
+                        0.16666666666666674
+                    ],
+                    "xyz": [
+                        -3.44441484,
+                        -0.896789605254251,
+                        -0.9100166666666674
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5856,
+                        0.7928000000000001,
+                        0.8333333333333335
+                    ],
+                    "xyz": [
+                        -3.44441484,
+                        0.8967896052542516,
+                        -4.550083333333334
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. F. Wright and M. S. Lehmann\",\n    title = \"  The Structure of Quartz at 25 and 590$^\\circ$C Determined by Neutron Diffraction\",\n    journal = \" Journal of Solid State Chemistry\",\n    volume = \"36\",\n    year = \"1981\",\n    page_first = \"371\",\n    page_last = \"380\",\n    pages = \"371--380\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.907831"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "A2B_hP9_180_j_c",
+            "strukturbericht": "C8",
+            "mineral": "quartz (beta)"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.734,
+                        0.0,
+                        2.2864155740081087e-16
+                    ],
+                    [
+                        -2.2864155740081087e-16,
+                        3.734,
+                        2.2864155740081087e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        3.734
+                    ]
+                ],
+                "a": 3.734,
+                "b": 3.734,
+                "c": 3.734,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 52.062250903999995
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Re",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Re"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.867,
+                        0.0,
+                        1.1432077870040543e-16
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        1.867
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.1432077870040543e-16,
+                        1.867,
+                        1.1432077870040543e-16
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Karl Meisel\",\n    title = {  Rheniumtrioxyd. III. Mitteilung. \\\"{U}ber die Kristallstruktur des Rheniumtrioxyds},\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"207\",\n    year = \"1932\",\n    page_first = \"121\",\n    page_last = \"128\",\n    pages = \"121--128\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.922529"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP4",
+            "aflow": "A3B_cP4_221_d_a",
+            "strukturbericht": "D0_9",
+            "mineral": "alpha Rhenium trioxide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        1.9273491324981045e-16,
+                        -3.1476,
+                        -1.9273491324981045e-16
+                    ],
+                    [
+                        -4.7549,
+                        0.0,
+                        -2.911536532632875e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.8546
+                    ]
+                ],
+                "a": 3.1476,
+                "b": 4.7549,
+                "c": 4.8546,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 72.65648372090399
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.75,
+                        0.6875
+                    ],
+                    "xyz": [
+                        -3.566175,
+                        -1.5738,
+                        -3.3375375
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.25,
+                        0.3125
+                    ],
+                    "xyz": [
+                        -1.188725,
+                        -1.5738,
+                        -1.5170625
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.75,
+                        0.1875
+                    ],
+                    "xyz": [
+                        -3.5661750000000003,
+                        0.0,
+                        -0.9102375000000001
+                    ],
+                    "label": "Au"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Au",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.25,
+                        0.8125
+                    ],
+                    "xyz": [
+                        -1.188725,
+                        0.0,
+                        -3.9443624999999995
+                    ],
+                    "label": "Au"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"L.-C. Chang\",\n    title = \"  Atomic displacements and crystallographic mechanisms in diffusionless transformation of gold-cadium single crystals containing 47.5 atomic per cent cadmium\",\n    journal = \" Acta Crystallographica\",\n    volume = \"4\",\n    year = \"1951\",\n    page_first = \"320\",\n    page_last = \"324\",\n    pages = \"320--324\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.929904"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP4",
+            "aflow": "AB_oP4_51_e_f",
+            "strukturbericht": "B19",
+            "mineral": "beta-prime cadmium gold"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.13355,
+                        2.4,
+                        -0.0
+                    ],
+                    [
+                        -4.13355,
+                        2.4,
+                        -0.0
+                    ],
+                    [
+                        1.4695761589768238e-16,
+                        -2.4,
+                        4.27525
+                    ]
+                ],
+                "a": 4.779773593225938,
+                "b": 4.779773593225938,
+                "c": 4.902832096095072,
+                "alpha": 104.22865646402582,
+                "beta": 104.22865646402582,
+                "gamma": 119.71983720068012,
+                "volume": 84.82540625999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7115000000000001,
+                        0.7885000000000001,
+                        0.25000000000000017
+                    ],
+                    "xyz": [
+                        -0.31828334999999974,
+                        3.0,
+                        1.0688125000000006
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.03850000000000003,
+                        0.4615,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.7484916499999998,
+                        0.6000000000000002,
+                        1.0688125
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2885,
+                        0.21150000000000005,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.31828334999999974,
+                        -0.6,
+                        3.2064375
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9614999999999999,
+                        0.5384999999999999,
+                        0.7499999999999999
+                    ],
+                    "xyz": [
+                        1.74849165,
+                        1.8,
+                        3.2064374999999994
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.125,
+                        0.25
+                    ],
+                    "xyz": [
+                        1.0333875,
+                        0.6,
+                        1.0688125
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.875,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.0333875,
+                        1.8000000000000003,
+                        3.2064375
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. Jeitschko\",\n    title = \"  Refinement of the crystal structure of TiSi$_2$ and some comments on bonding in TiSi$_2$ and related compounds\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"33\",\n    year = \"1977\",\n    page_first = \"2347\",\n    page_last = \"2348\",\n    pages = \"2347--2348\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.947909"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oF24",
+            "aflow": "A2B_oF24_70_e_a",
+            "strukturbericht": "C54",
+            "mineral": "Titanium Disilicide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -0.0,
+                        -0.0,
+                        3.594
+                    ],
+                    [
+                        4.158,
+                        -0.0,
+                        2.5460406954273475e-16
+                    ],
+                    [
+                        -2.5460406954273475e-16,
+                        4.158,
+                        2.5460406954273475e-16
+                    ]
+                ],
+                "a": 3.594,
+                "b": 4.158,
+                "c": 4.158,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 62.136536616000015
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.079,
+                        2.079,
+                        3.594
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000001,
+                        4.011780186474048e-33,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.2730203477136735e-16,
+                        2.079,
+                        1.7970000000000006
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000001,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.079,
+                        0.0,
+                        1.7970000000000006
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Cu"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"N. Karlsson\",\n    title = \"  An X-ray study of the phases in the copper-titanium system\",\n    journal = \" Journal of the Institute of Metals (London)\",\n    volume = \"79\",\n    year = \"1951\",\n    page_first = \"391\",\n    page_last = \"405\",\n    pages = \"391--405\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.956949"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "AB3_tP4_123_a_ce",
+            "strukturbericht": "L6_0",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        7.464,
+                        0.0,
+                        4.570381854417922e-16
+                    ],
+                    [
+                        -4.570381854417922e-16,
+                        7.464,
+                        4.570381854417922e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        8.62
+                    ]
+                ],
+                "a": 7.464,
+                "b": 7.464,
+                "c": 8.62,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 480.23137152
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.41,
+                        0.41,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.06024,
+                        3.06024,
+                        3.747713120622696e-16
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9099999999999999,
+                        0.09000000000000002,
+                        0.25
+                    ],
+                    "xyz": [
+                        6.79224,
+                        0.6717600000000002,
+                        2.1550000000000002
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09000000000000002,
+                        0.9099999999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        0.6717599999999998,
+                        6.79224,
+                        6.465
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5900000000000001,
+                        0.5900000000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        4.403760000000001,
+                        4.403760000000001,
+                        4.3100000000000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.326,
+                        0.12,
+                        0.248
+                    ],
+                    "xyz": [
+                        2.4332640000000003,
+                        0.89568,
+                        2.13776
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8260000000000001,
+                        0.38,
+                        0.0020000000000000018
+                    ],
+                    "xyz": [
+                        6.1652640000000005,
+                        2.83632,
+                        0.017240000000000564
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.174,
+                        0.62,
+                        0.502
+                    ],
+                    "xyz": [
+                        1.2987359999999997,
+                        4.62768,
+                        4.32724
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6739999999999999,
+                        0.88,
+                        0.748
+                    ],
+                    "xyz": [
+                        5.030736,
+                        6.568320000000001,
+                        6.44776
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.88,
+                        0.6739999999999999,
+                        0.252
+                    ],
+                    "xyz": [
+                        6.568320000000001,
+                        5.030736,
+                        2.1722400000000004
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.38,
+                        0.8260000000000001,
+                        0.998
+                    ],
+                    "xyz": [
+                        2.8363199999999997,
+                        6.1652640000000005,
+                        8.60276
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.62,
+                        0.174,
+                        0.498
+                    ],
+                    "xyz": [
+                        4.62768,
+                        1.298736,
+                        4.29276
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.12,
+                        0.326,
+                        0.752
+                    ],
+                    "xyz": [
+                        0.8956799999999999,
+                        2.4332640000000003,
+                        6.48224
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.445,
+                        0.132,
+                        0.4
+                    ],
+                    "xyz": [
+                        3.32148,
+                        0.9852480000000001,
+                        3.448
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9450000000000001,
+                        0.368,
+                        0.85
+                    ],
+                    "xyz": [
+                        7.05348,
+                        2.7467520000000003,
+                        7.327
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05499999999999999,
+                        0.632,
+                        0.35
+                    ],
+                    "xyz": [
+                        0.4105199999999997,
+                        4.7172480000000006,
+                        3.017
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5549999999999999,
+                        0.868,
+                        0.9
+                    ],
+                    "xyz": [
+                        4.14252,
+                        6.478752,
+                        7.758
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.868,
+                        0.5549999999999999,
+                        0.09999999999999998
+                    ],
+                    "xyz": [
+                        6.478752,
+                        4.14252,
+                        0.8620000000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.368,
+                        0.9450000000000001,
+                        0.1499999999999999
+                    ],
+                    "xyz": [
+                        2.746752,
+                        7.05348,
+                        1.2929999999999997
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.632,
+                        0.05499999999999999,
+                        0.65
+                    ],
+                    "xyz": [
+                        4.7172480000000006,
+                        0.41052,
+                        5.603
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.132,
+                        0.445,
+                        0.6
+                    ],
+                    "xyz": [
+                        0.9852479999999999,
+                        3.32148,
+                        5.172
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.117,
+                        0.123,
+                        0.296
+                    ],
+                    "xyz": [
+                        0.873288,
+                        0.918072,
+                        2.5515199999999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.617,
+                        0.377,
+                        0.954
+                    ],
+                    "xyz": [
+                        4.605288,
+                        2.813928,
+                        8.223479999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.383,
+                        0.623,
+                        0.454
+                    ],
+                    "xyz": [
+                        2.8587119999999997,
+                        4.650072000000001,
+                        3.9134800000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.883,
+                        0.877,
+                        0.796
+                    ],
+                    "xyz": [
+                        6.590712000000001,
+                        6.545928,
+                        6.8615200000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.877,
+                        0.883,
+                        0.20400000000000001
+                    ],
+                    "xyz": [
+                        6.545928,
+                        6.590712000000001,
+                        1.7584800000000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.377,
+                        0.617,
+                        0.04600000000000004
+                    ],
+                    "xyz": [
+                        2.8139279999999998,
+                        4.605288,
+                        0.39652000000000076
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.623,
+                        0.383,
+                        0.546
+                    ],
+                    "xyz": [
+                        4.650072000000001,
+                        2.858712,
+                        4.70652
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.123,
+                        0.117,
+                        0.704
+                    ],
+                    "xyz": [
+                        0.918072,
+                        0.8732880000000001,
+                        6.068479999999999
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.344,
+                        0.297,
+                        0.143
+                    ],
+                    "xyz": [
+                        2.567616,
+                        2.216808,
+                        1.23266
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.844,
+                        0.203,
+                        0.10700000000000001
+                    ],
+                    "xyz": [
+                        6.299616,
+                        1.515192,
+                        0.9223400000000005
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.15600000000000003,
+                        0.7969999999999999,
+                        0.607
+                    ],
+                    "xyz": [
+                        1.1643839999999999,
+                        5.948808,
+                        5.23234
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.656,
+                        0.7030000000000001,
+                        0.643
+                    ],
+                    "xyz": [
+                        4.896384,
+                        5.247192000000001,
+                        5.542660000000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7030000000000001,
+                        0.656,
+                        0.357
+                    ],
+                    "xyz": [
+                        5.247192000000001,
+                        4.896384,
+                        3.0773400000000004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.203,
+                        0.844,
+                        0.893
+                    ],
+                    "xyz": [
+                        1.5151919999999997,
+                        6.299616,
+                        7.69766
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7969999999999999,
+                        0.15600000000000003,
+                        0.393
+                    ],
+                    "xyz": [
+                        5.948808,
+                        1.1643840000000003,
+                        3.3876600000000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.297,
+                        0.344,
+                        0.857
+                    ],
+                    "xyz": [
+                        2.216808,
+                        2.567616,
+                        7.387339999999999
+                    ],
+                    "label": "O"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Joseph Shropshire and Paul P. Keat and Philip A. Vaughan\",\n    title = \"  The crystal structure of keatite, a new form of silica\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"112\",\n    year = \"1959\",\n    page_first = \"409\",\n    page_last = \"413\",\n    pages = \"409--413\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.975139"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP36",
+            "aflow": "A2B_tP36_96_3b_ab",
+            "strukturbericht": "None",
+            "mineral": "Keatite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.108,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -1.9031011258749869e-16,
+                        3.108,
+                        1.9031011258749869e-16
+                    ],
+                    [
+                        -1.5539999999999998,
+                        -1.554,
+                        8.47
+                    ]
+                ],
+                "a": 3.108,
+                "b": 3.108,
+                "c": 8.750470387356328,
+                "alpha": 100.22944185329895,
+                "beta": 100.22944185329897,
+                "gamma": 90.0,
+                "volume": 81.81735408000002
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22699999999999992,
+                        0.4769999999999999,
+                        0.45399999999999985
+                    ],
+                    "xyz": [
+                        1.3974599255561744e-17,
+                        0.7769999999999999,
+                        3.845379999999999
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.773,
+                        0.5229999999999999,
+                        0.546
+                    ],
+                    "xyz": [
+                        1.5540000000000003,
+                        0.7769999999999996,
+                        4.624620000000001
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.523,
+                        0.773,
+                        0.04600000000000004
+                    ],
+                    "xyz": [
+                        1.5539999999999998,
+                        2.3310000000000004,
+                        0.3896200000000005
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4769999999999999,
+                        0.22699999999999987,
+                        0.9539999999999998
+                    ],
+                    "xyz": [
+                        1.249969017180774e-16,
+                        -0.7770000000000002,
+                        8.08038
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.07099999999999998,
+                        0.32099999999999995,
+                        0.14199999999999996
+                    ],
+                    "xyz": [
+                        -2.0466295325149993e-17,
+                        0.7769999999999999,
+                        1.20274
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.929,
+                        0.679,
+                        0.8580000000000001
+                    ],
+                    "xyz": [
+                        1.5540000000000003,
+                        0.7769999999999999,
+                        7.267260000000001
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.679,
+                        0.929,
+                        0.3580000000000001
+                    ],
+                    "xyz": [
+                        1.554,
+                        2.331,
+                        3.0322600000000013
+                    ],
+                    "label": "Mo"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mo",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.32099999999999995,
+                        0.07099999999999995,
+                        0.6419999999999999
+                    ],
+                    "xyz": [
+                        1.490647605351114e-16,
+                        -0.777,
+                        5.43774
+                    ],
+                    "label": "Mo"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Roland Kiessling\",\n    title = \"  The Crystal Structure of Molybdenum and Tungsten Borides\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"1\",\n    year = \"1947\",\n    page_first = \"893\",\n    page_last = \"916\",\n    pages = \"893--916\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:14.992827"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI16",
+            "aflow": "AB_tI16_141_e_e",
+            "strukturbericht": "B_g",
+            "mineral": "delta Molybdenum Boride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.9880000000000009,
+                        -3.4433170054469286,
+                        -4.869195673409876e-16
+                    ],
+                    [
+                        -1.987999999999999,
+                        3.4433170054469286,
+                        2.434597836704938e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -16.382
+                    ]
+                ],
+                "a": 3.976000000000001,
+                "b": 3.976,
+                "c": 16.382,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 224.2798746725288
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.9880198800000002,
+                        -1.1477608574256244,
+                        -4.0955
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.98801988,
+                        1.1477608574256248,
+                        -12.286500000000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.89276
+                    ],
+                    "xyz": [
+                        -1.9880198800000002,
+                        -1.1477608574256244,
+                        -14.625194320000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.39276
+                    ],
+                    "xyz": [
+                        -1.98801988,
+                        1.1477608574256248,
+                        -6.4341943200000005
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.10724
+                    ],
+                    "xyz": [
+                        -1.98801988,
+                        1.1477608574256248,
+                        -1.7568056800000003
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.66667,
+                        0.33333000000000007,
+                        0.60724
+                    ],
+                    "xyz": [
+                        -1.9880000000000004,
+                        -1.147795290595679,
+                        -9.947805680000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33334,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.9880198800000002,
+                        -1.1477608574256244,
+                        -12.286500000000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3333400000000001,
+                        0.6666700000000001,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.98801988,
+                        1.1477608574256248,
+                        -4.0955
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.9363
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -15.338466600000002
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.4363
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -7.147466600000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.06369999999999998
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -1.0435333999999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5637
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -9.2345334
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Masaaki Ohmasa and Masatoshi Suzuki and Yoshio Tak\\'{e}uchi\",\n    title = \"  A refinement of the crystal structure of covellite, CuS\",\n    journal = \" Mineralogical Journal\",\n    volume = \"8\",\n    year = \"1977\",\n    page_first = \"311\",\n    page_last = \"319\",\n    pages = \"311--319\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.012647"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP12",
+            "aflow": "AB_hP12_194_df_ce",
+            "strukturbericht": "B18",
+            "mineral": "Covellite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.4300000000000006,
+                        -2.476832654823495,
+                        -3.50248984556143e-16
+                    ],
+                    [
+                        -1.4299999999999993,
+                        2.476832654823495,
+                        1.751244922780715e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -12.82
+                    ]
+                ],
+                "a": 2.8600000000000008,
+                "b": 2.8600000000000003,
+                "c": 12.82,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 90.81356465563441
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.3333399999999999,
+                        0.25
+                    ],
+                    "xyz": [
+                        -1.4300142999999998,
+                        -0.8256026288323154,
+                        -3.205
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.4300142999999994,
+                        0.8256026288323154,
+                        -9.615
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.3333399999999999,
+                        0.914
+                    ],
+                    "xyz": [
+                        -1.4300142999999998,
+                        -0.8256026288323154,
+                        -11.71748
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.4139999999999999
+                    ],
+                    "xyz": [
+                        -1.4300142999999994,
+                        0.8256026288323154,
+                        -5.307479999999999
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.08599999999999997
+                    ],
+                    "xyz": [
+                        -1.4300142999999994,
+                        0.8256026288323154,
+                        -1.1025199999999995
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33332999999999996,
+                        0.5859999999999999
+                    ],
+                    "xyz": [
+                        -1.43,
+                        -0.8256273971588635,
+                        -7.5125199999999985
+                    ],
+                    "label": "Cr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -6.41
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. Jeitschko and H. Nowotny and F. Benesovsky\",\n    title = {  Kohlenstoffhaltige tern\\\"{a}re Verbindungen (H-Phase)},\n    journal = { Monatshefte f\\\"{u}r Chemie und verwandte Teile anderer Wissenschaften},\n    volume = \"94\",\n    year = \"1963\",\n    page_first = \"672\",\n    page_last = \"676\",\n    pages = \"672--676\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.028096"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "ABC2_hP8_194_d_a_f",
+            "strukturbericht": "None",
+            "mineral": "H-Phase"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.1305,
+                        0.0,
+                        3.1415252015127475e-16
+                    ],
+                    [
+                        -3.1415252015127475e-16,
+                        5.1305,
+                        3.1415252015127475e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.1305
+                    ]
+                ],
+                "a": 5.1305,
+                "b": 5.1305,
+                "c": 5.1305,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 135.04517619762498
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3689,
+                        0.2671,
+                        0.1159
+                    ],
+                    "xyz": [
+                        1.89264145,
+                        1.37035655,
+                        0.5946249500000002
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8689,
+                        0.2329,
+                        0.8841
+                    ],
+                    "xyz": [
+                        4.45789145,
+                        1.19489345,
+                        4.53587505
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6311,
+                        0.7671,
+                        0.3841
+                    ],
+                    "xyz": [
+                        3.2378585499999994,
+                        3.9356065499999997,
+                        1.9706250500000002
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1311,
+                        0.7329,
+                        0.6159
+                    ],
+                    "xyz": [
+                        0.6726085499999997,
+                        3.7601434499999997,
+                        3.15987495
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2671,
+                        0.1159,
+                        0.3689
+                    ],
+                    "xyz": [
+                        1.37035655,
+                        0.5946249499999999,
+                        1.89264145
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7671,
+                        0.3841,
+                        0.6311
+                    ],
+                    "xyz": [
+                        3.9356065499999997,
+                        1.9706250499999998,
+                        3.23785855
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7329,
+                        0.6159,
+                        0.1311
+                    ],
+                    "xyz": [
+                        3.7601434499999997,
+                        3.15987495,
+                        0.6726085500000003
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2329,
+                        0.8841,
+                        0.8689
+                    ],
+                    "xyz": [
+                        1.1948934499999997,
+                        4.53587505,
+                        4.45789145
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1159,
+                        0.3689,
+                        0.2671
+                    ],
+                    "xyz": [
+                        0.5946249499999998,
+                        1.89264145,
+                        1.3703565500000001
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6159,
+                        0.1311,
+                        0.7329
+                    ],
+                    "xyz": [
+                        3.15987495,
+                        0.67260855,
+                        3.7601434499999997
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8841,
+                        0.8689,
+                        0.2329
+                    ],
+                    "xyz": [
+                        4.53587505,
+                        4.45789145,
+                        1.1948934500000004
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "H",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3841,
+                        0.6311,
+                        0.7671
+                    ],
+                    "xyz": [
+                        1.9706250499999995,
+                        3.23785855,
+                        3.93560655
+                    ],
+                    "label": "H"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2107,
+                        0.2107,
+                        0.2107
+                    ],
+                    "xyz": [
+                        1.08099635,
+                        1.08099635,
+                        1.08099635
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7107,
+                        0.2893,
+                        0.7893
+                    ],
+                    "xyz": [
+                        3.6462463499999997,
+                        1.4842536499999999,
+                        4.04950365
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7893,
+                        0.7107,
+                        0.2893
+                    ],
+                    "xyz": [
+                        4.04950365,
+                        3.6462463499999997,
+                        1.4842536500000003
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2893,
+                        0.7893,
+                        0.7107
+                    ],
+                    "xyz": [
+                        1.4842536499999996,
+                        4.04950365,
+                        3.64624635
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {R. Boese and N. Niederpr\\\"{u}m and D. Bl\\\"{a}ser and Andreas Maulitz and Mikhael Yu. Antipin and Paul R. Mallinson},\n    title = \"  Single-Crystal Structure and Electron Density Distribution of Ammonia at 160 K on the Basis of X-ray Diffraction Data\",\n    journal = \" Journal of Physical Chemistry B\",\n    volume = \"101\",\n    year = \"1997\",\n    page_first = \"5794\",\n    page_last = \"5799\",\n    pages = \"5794--5799\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.040129"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP16",
+            "aflow": "A3B_cP16_198_b_a",
+            "strukturbericht": "D1",
+            "mineral": "Ammonia"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        5.3912,
+                        0.0,
+                        3.3011579117816055e-16
+                    ],
+                    [
+                        -3.3011579117816055e-16,
+                        5.3912,
+                        3.3011579117816055e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.3912
+                    ]
+                ],
+                "a": 5.3912,
+                "b": 5.3912,
+                "c": 5.3912,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 156.69542984652804
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        2.6956,
+                        0.0,
+                        1.6505789558908028e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        2.6956
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        -1.6505789558908028e-16,
+                        2.6956,
+                        1.6505789558908028e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2372,
+                        0.2372,
+                        0.2372
+                    ],
+                    "xyz": [
+                        1.27879264,
+                        1.27879264,
+                        1.2787926400000003
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2372,
+                        0.7628,
+                        0.7628
+                    ],
+                    "xyz": [
+                        1.2787926399999998,
+                        4.112407360000001,
+                        4.112407360000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7628,
+                        0.2372,
+                        0.7628
+                    ],
+                    "xyz": [
+                        4.112407360000001,
+                        1.27879264,
+                        4.112407360000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7628,
+                        0.7628,
+                        0.2372
+                    ],
+                    "xyz": [
+                        4.112407360000001,
+                        4.112407360000001,
+                        1.2787926400000005
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Felix J. Trojer\",\n    title = \"  Refinement of the Structure of Sulvanite\",\n    journal = \" American Mineralogist\",\n    volume = \"51\",\n    year = \"1966\",\n    page_first = \"890\",\n    page_last = \"894\",\n    pages = \"890--894\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.051959"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP8",
+            "aflow": "A3B4C_cP8_215_d_e_a",
+            "strukturbericht": "H2_4",
+            "mineral": "Sulvanite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.568
+                    ],
+                    [
+                        -2.458500000000001,
+                        -4.258246910408086,
+                        -6.021588311407535e-16
+                    ],
+                    [
+                        -2.458499999999999,
+                        4.258246910408086,
+                        3.0107941557037677e-16
+                    ]
+                ],
+                "a": 4.568,
+                "b": 4.917000000000001,
+                "c": 4.917000000000001,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 95.6438706671209
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.728,
+                        0.675,
+                        0.675
+                    ],
+                    "xyz": [
+                        -3.318975,
+                        -1.4396275680858725e-16,
+                        -3.325504
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.728,
+                        1.0,
+                        0.32500000000000007
+                    ],
+                    "xyz": [
+                        -3.2575125000000007,
+                        -2.8743166645254576,
+                        -3.325504
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.728,
+                        0.32499999999999984,
+                        8.60740134563217e-18
+                    ],
+                    "xyz": [
+                        -0.7990124999999999,
+                        -1.3839302458826273,
+                        -3.3255039999999996
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.272,
+                        0.6749999999999999,
+                        4.0642786903202736e-19
+                    ],
+                    "xyz": [
+                        -1.6594875000000004,
+                        -2.8743166645254576,
+                        -1.2424960000000005
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.272,
+                        0.32499999999999996,
+                        0.32499999999999996
+                    ],
+                    "xyz": [
+                        -1.5980249999999998,
+                        -7.808184811644406e-17,
+                        -1.2424960000000003
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "V",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.272,
+                        1.0,
+                        0.6750000000000002
+                    ],
+                    "xyz": [
+                        -4.117987500000001,
+                        -1.3839302458826273,
+                        -1.2424960000000005
+                    ],
+                    "label": "V"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.66667,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -2.458524585,
+                        -1.4194014426463268,
+                        -2.2840000000000003
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.33333,
+                        0.66666
+                    ],
+                    "xyz": [
+                        -2.4584754149999997,
+                        1.419401442646327,
+                        -2.284
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A. N{\\o}rlund Christensen and B. Lebech\",\n    title = \"  The structure of $\\beta$-Vanadium Nitride\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"35\",\n    year = \"1979\",\n    page_first = \"2677\",\n    page_last = \"2678\",\n    pages = \"2677--2678\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.062679"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP9",
+            "aflow": "AB2_hP9_162_ad_k",
+            "strukturbericht": "None",
+            "mineral": "beta Vanadium nitride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.267500000000001,
+                        -3.92742520616243,
+                        -5.553773234133247e-16
+                    ],
+                    [
+                        -2.267499999999999,
+                        3.92742520616243,
+                        2.7768866170666233e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.884
+                    ]
+                ],
+                "a": 4.535000000000001,
+                "b": 4.535,
+                "c": 4.884,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 86.9883052457793
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Ba",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ba"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333,
+                        0.6666600000000001,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.267477325,
+                        1.3091286439701235,
+                        -2.442
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pt",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666700000000001,
+                        0.33333999999999997,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.2675226750000004,
+                        -1.3091286439701235,
+                        -2.4420000000000006
+                    ],
+                    "label": "Pt"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"G. Wenski and A. Mewis\",\n    title = \"  Trigonal-planar koordiniertes Platin: Darstellung und Struktur von SrPtAs (Sb), BaPtP (As, Sb), SrPt$_x$P$_{2-x}$, SrPt$_x$As$_{0.90}$ und BaPt$_x$As$_{0.90}$\",\n    journal = { Zeitschrift f\\\"{u}r anorganische und allgemeine Chemie},\n    volume = \"535\",\n    year = \"1986\",\n    page_first = \"110\",\n    page_last = \"122\",\n    pages = \"110--122\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.072173"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP3",
+            "aflow": "ABC_hP3_187_a_d_f",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.8537,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.3597106849370774e-16,
+                        3.8537,
+                        2.3597106849370774e-16
+                    ],
+                    [
+                        -1.92685,
+                        -1.92685,
+                        4.29195
+                    ]
+                ],
+                "a": 3.8537,
+                "b": 3.8537,
+                "c": 5.083929252802403,
+                "alpha": 112.27225115264855,
+                "beta": 112.27225115264855,
+                "gamma": 90.0,
+                "volume": 63.73976528729549
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.5,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.9268499999999997,
+                        1.92685,
+                        1.1798553424685387e-16
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.220446049250313e-16,
+                        1.92685,
+                        2.145975
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.92685,
+                        0.0,
+                        2.145975
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"P. Norby and A. N{\\o}rlund Christensen\",\n    title = \"  Preparation and Structure of Al$_3$Ti\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"A40\",\n    year = \"1986\",\n    page_first = \"157\",\n    page_last = \"159\",\n    pages = \"157--159\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.086684"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI8",
+            "aflow": "A3B_tI8_139_bd_a",
+            "strukturbericht": "D0_22",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.344953691007352e-16,
+                        3.8296,
+                        2.344953691007352e-16
+                    ],
+                    [
+                        -0.0,
+                        -0.0,
+                        11.225
+                    ],
+                    [
+                        11.282,
+                        -0.0,
+                        6.90823259399022e-16
+                    ]
+                ],
+                "a": 3.8296,
+                "b": 11.225,
+                "c": 11.282,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 484.98226732
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.17398,
+                        0.97063
+                    ],
+                    "xyz": [
+                        10.95064766,
+                        0.9573999999999999,
+                        1.9529255000000005
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.32602,
+                        0.47062999999999994
+                    ],
+                    "xyz": [
+                        5.3096476599999995,
+                        0.9573999999999999,
+                        3.6595745
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.82602,
+                        0.02937
+                    ],
+                    "xyz": [
+                        0.3313523399999998,
+                        2.8722000000000003,
+                        9.2720745
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.67398,
+                        0.52937
+                    ],
+                    "xyz": [
+                        5.97235234,
+                        2.8722000000000003,
+                        7.5654255
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.9639699999999999,
+                        0.64939
+                    ],
+                    "xyz": [
+                        7.32641798,
+                        0.9573999999999999,
+                        10.820563249999998
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.53603,
+                        0.1493899999999999
+                    ],
+                    "xyz": [
+                        1.6854179799999989,
+                        0.9573999999999999,
+                        6.01693675
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.03603,
+                        0.35061
+                    ],
+                    "xyz": [
+                        3.9555820199999996,
+                        2.8722000000000003,
+                        0.4044367500000004
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.46396999999999994,
+                        0.85061
+                    ],
+                    "xyz": [
+                        9.59658202,
+                        2.8722000000000003,
+                        5.20806325
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.19181,
+                        0.2922
+                    ],
+                    "xyz": [
+                        3.2966004,
+                        0.9573999999999999,
+                        2.15306725
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.30818999999999996,
+                        0.7922000000000001
+                    ],
+                    "xyz": [
+                        8.937600400000001,
+                        0.9573999999999999,
+                        3.45943275
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.80819,
+                        0.7078
+                    ],
+                    "xyz": [
+                        7.9853996,
+                        2.8722000000000003,
+                        9.07193275
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.69181,
+                        0.20780000000000004
+                    ],
+                    "xyz": [
+                        2.3443996000000005,
+                        2.8722000000000003,
+                        7.76556725
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.8769999999999999,
+                        0.45039999999999997
+                    ],
+                    "xyz": [
+                        5.0814128,
+                        0.9573999999999999,
+                        9.844324999999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.623,
+                        0.9504
+                    ],
+                    "xyz": [
+                        10.7224128,
+                        0.9573999999999999,
+                        6.993175000000001
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.123,
+                        0.5496
+                    ],
+                    "xyz": [
+                        6.200587199999999,
+                        2.8722000000000003,
+                        1.3806750000000005
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.37699999999999995,
+                        0.04959999999999997
+                    ],
+                    "xyz": [
+                        0.5595871999999995,
+                        2.8722000000000003,
+                        4.231825
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.5611,
+                        0.6246
+                    ],
+                    "xyz": [
+                        7.046737200000001,
+                        0.9573999999999999,
+                        6.2983475
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24999999999999997,
+                        0.9389,
+                        0.12460000000000004
+                    ],
+                    "xyz": [
+                        1.4057372000000004,
+                        0.9573999999999999,
+                        10.539152499999998
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.4388999999999999,
+                        0.37539999999999996
+                    ],
+                    "xyz": [
+                        4.235262799999999,
+                        2.8722000000000003,
+                        4.9266524999999985
+                    ],
+                    "label": "S"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "S",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.061100000000000154,
+                        0.8754
+                    ],
+                    "xyz": [
+                        9.8762628,
+                        2.8722000000000003,
+                        0.6858475000000024
+                    ],
+                    "label": "S"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Atsushi Kyono and Mitsuyoshi Kimata\",\n    title = \"  Structural variations induced by difference of the inert pair effect in the stibnite-bismuthinite solid solution series (Sb,Bi)$_2$S$_3$\",\n    journal = \" American Mineralogist\",\n    volume = \"89\",\n    year = \"2004\",\n    page_first = \"932\",\n    page_last = \"940\",\n    pages = \"932--940\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.098944"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP20",
+            "aflow": "A3B2_oP20_62_3c_2c",
+            "strukturbericht": "D5_8",
+            "mineral": "Stibnite"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.183100000000001,
+                        -3.781240118003617,
+                        -5.347052854437173e-16
+                    ],
+                    [
+                        -2.183099999999999,
+                        3.781240118003617,
+                        2.6735264272185866e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.9536
+                    ]
+                ],
+                "a": 4.366200000000001,
+                "b": 4.3662,
+                "c": 4.9536,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 81.7822052281472
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7746,
+                        0.7746,
+                        0.66667
+                    ],
+                    "xyz": [
+                        -3.3820585199999997,
+                        2.1176438207658928e-16,
+                        -3.302416512
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.2254,
+                        0.3333366666666666
+                    ],
+                    "xyz": [
+                        -2.675170740000001,
+                        -2.928948595405602,
+                        -1.6512165120000002
+                    ],
+                    "label": "Se"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Se",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22540000000000004,
+                        1.9287008415882214e-19,
+                        3.3333333332441484e-06
+                    ],
+                    "xyz": [
+                        -0.4920707400000003,
+                        -0.8522915225980154,
+                        -1.6511999999678734e-05
+                    ],
+                    "label": "Se"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Paul Cherin and Phyllis Unger\",\n    title = \"  The crystal structure of trigonal selenium\",\n    journal = \" Inorganic Chemistry\",\n    volume = \"6\",\n    year = \"1967\",\n    page_first = \"1589\",\n    page_last = \"1591\",\n    pages = \"1589--1591\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.106860"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP3",
+            "aflow": "A_hP3_152_a",
+            "strukturbericht": "A8",
+            "mineral": "alpha Selenium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.8609119308875566,
+                        -2.854785,
+                        0.024866927941120984
+                    ],
+                    [
+                        -2.860911930887557,
+                        2.854785,
+                        0.024866927941121334
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -4.13651
+                    ]
+                ],
+                "a": 4.041686880081755,
+                "b": 4.041686880081756,
+                "c": 4.13651,
+                "alpha": 90.35252087851715,
+                "beta": 90.35252087851715,
+                "gamma": 89.87499956924049,
+                "volume": 67.56814083010696
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4485000000000001,
+                        0.44849999999999995,
+                        0.09940000000000015
+                    ],
+                    "xyz": [
+                        -2.5662380020061386,
+                        -4.465507319473261e-16,
+                        -0.388863459636815
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4686,
+                        0.9554,
+                        0.6271
+                    ],
+                    "xyz": [
+                        -4.073938589583881,
+                        1.389709338,
+                        -2.5585949156118435
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9554,
+                        0.4685999999999999,
+                        0.6271
+                    ],
+                    "xyz": [
+                        -4.07393858958388,
+                        -1.3897093380000005,
+                        -2.558594915611844
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Pb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Pb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.47699999999999987,
+                        0.477,
+                        0.5508000000000001
+                    ],
+                    "xyz": [
+                        -2.7293099820667286,
+                        3.2226660895418035e-16,
+                        -2.254666658744171
+                    ],
+                    "label": "Zr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"B. Noheda and J. A. Gonzalo and L. E. Cross and R. Guo and S.-E. Park and D. E. Cox and G. Shirane\",\n    title = \"  Tetragonal-to-monoclinic phase transition in a ferroelectric perovskite: The structure of PbZr$_{0.52}$Ti$_{0.48}$O$_3$\",\n    journal = \" Physical Review B\",\n    volume = \"61\",\n    year = \"2000\",\n    page_first = \"8687\",\n    page_last = \"8695\",\n    pages = \"8687--8695\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.117466"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "mC10",
+            "aflow": "A3BC_mC10_8_ab_a_a",
+            "strukturbericht": "None",
+            "mineral": "Pb (Zr_0.50 Ti_0.48) O_3"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.957,
+                        0.0,
+                        2.4229636921130384e-16
+                    ],
+                    [
+                        -2.4229636921130384e-16,
+                        3.957,
+                        2.4229636921130384e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        5.109
+                    ]
+                ],
+                "a": 3.957,
+                "b": 3.957,
+                "c": 5.109,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 79.995950541
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.098,
+                        0.098,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.387786,
+                        0.387786,
+                        4.7490088365415553e-17
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.598,
+                        0.402,
+                        0.5
+                    ],
+                    "xyz": [
+                        2.3662859999999997,
+                        1.590714,
+                        2.5545000000000004
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.402,
+                        0.598,
+                        0.5
+                    ],
+                    "xyz": [
+                        1.5907139999999997,
+                        2.3662859999999997,
+                        2.5545000000000004
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.902,
+                        0.902,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.569214,
+                        3.569214,
+                        4.3710265005719213e-16
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. L. Mills and A. F. Schuch\",\n    title = \"  Crystal Structure of Gamma Nitrogen\",\n    journal = \" Physical Review Letters\",\n    volume = \"23\",\n    year = \"1969\",\n    page_first = \"1154\",\n    page_last = \"1156\",\n    pages = \"1154--1156\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.124964"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP4",
+            "aflow": "A_tP4_136_f",
+            "strukturbericht": "None",
+            "mineral": "gamma nitrogen"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.7481300000000006,
+                        -6.4919515933731375,
+                        -0.0
+                    ],
+                    [
+                        3.748129999999999,
+                        -6.4919515933731375,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -4.327967728915425,
+                        6.894076666666667
+                    ]
+                ],
+                "a": 7.496260000000001,
+                "b": 7.49626,
+                "c": 8.139999861696014,
+                "alpha": 62.58331923373104,
+                "beta": 62.58331923373106,
+                "gamma": 59.999999999999986,
+                "volume": 335.5027025226405
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Bi",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.6666700000000001,
+                        0.99999
+                    ],
+                    "xyz": [
+                        -5.761496261413868e-16,
+                        -12.983903186746275,
+                        6.894007725900001
+                    ],
+                    "label": "Bi"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Bi",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33332999999999924,
+                        0.33333000000000046,
+                        9.999999999732445e-06
+                    ],
+                    "xyz": [
+                        3.989047368335718e-15,
+                        -4.327967728915422,
+                        6.894076666482212e-05
+                    ],
+                    "label": "Bi"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9119999999999995,
+                        0.245,
+                        0.2640000000000001
+                    ],
+                    "xyz": [
+                        -2.500002709999999,
+                        -8.65377147396639,
+                        1.820036240000001
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5789999999999995,
+                        0.912,
+                        0.2639999999999999
+                    ],
+                    "xyz": [
+                        1.2481272900000002,
+                        -10.822083306153017,
+                        1.8200362399999994
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.24499999999999944,
+                        0.5790000000000004,
+                        0.2639999999999998
+                    ],
+                    "xyz": [
+                        1.2518754200000026,
+                        -6.491951593373136,
+                        1.8200362399999985
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.08800000000000008,
+                        0.7550000000000003,
+                        0.7359999999999998
+                    ],
+                    "xyz": [
+                        2.5000027099999995,
+                        -8.65809944169531,
+                        5.074040426666665
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4209999999999996,
+                        0.08800000000000041,
+                        0.736
+                    ],
+                    "xyz": [
+                        -1.2481272899999976,
+                        -6.48978760950868,
+                        5.0740404266666665
+                    ],
+                    "label": "I"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "I",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7549999999999997,
+                        0.42100000000000004,
+                        0.7360000000000002
+                    ],
+                    "xyz": [
+                        -1.2518754199999997,
+                        -10.819919322288563,
+                        5.074040426666668
+                    ],
+                    "label": "I"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"H. Br\\aekken\",\n    title = \"  IX. Die Kristallstruktur der Trijodide von Arsen, Antimon und Wismut\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie - Crystalline Materials},\n    volume = \"74\",\n    year = \"1930\",\n    page_first = \"67\",\n    page_last = \"72\",\n    pages = \"67--72\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.140594"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR8",
+            "aflow": "AB3_hR8_148_c_f",
+            "strukturbericht": "D0_5",
+            "mineral": "Bismuth triodide"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        -4.2597
+                    ],
+                    [
+                        -2.6395000000000013,
+                        -4.5717481065780525,
+                        -6.464910452698877e-16
+                    ],
+                    [
+                        -2.6394999999999986,
+                        4.5717481065780525,
+                        3.2324552263494387e-16
+                    ]
+                ],
+                "a": 4.2597,
+                "b": 5.279000000000002,
+                "c": 5.279,
+                "alpha": 120.00000000000001,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 102.8046998872284
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.4999999999999999
+                    ],
+                    "xyz": [
+                        -2.6394999999999995,
+                        -5.075660010709418e-16,
+                        -4.2597
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        1.0
+                    ],
+                    "xyz": [
+                        -3.959249999999999,
+                        2.2858740532890263,
+                        -4.2597
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Co",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.060662855767045e-32,
+                        1.0,
+                        0.5000000000000001
+                    ],
+                    "xyz": [
+                        -3.959250000000001,
+                        -2.285874053289026,
+                        -4.848682839524157e-16
+                    ],
+                    "label": "Co"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.6666699999999999,
+                        0.33334
+                    ],
+                    "xyz": [
+                        -2.6395263950000003,
+                        -1.5239007963656614,
+                        -2.1298500000000002
+                    ],
+                    "label": "Sn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5,
+                        0.33333999999999997,
+                        0.6666699999999999
+                    ],
+                    "xyz": [
+                        -2.639526394999999,
+                        1.523900796365662,
+                        -2.12985
+                    ],
+                    "label": "Sn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"A.K. Larsson and M. Haeberlein and S. Lidin and U. Schwarz\",\n    title = \"  Single crystal structure refinement and high-pressure properties of CoSn\",\n    journal = \" Journal of Alloys and Compounds\",\n    volume = \"240\",\n    year = \"1996\",\n    page_first = \"79\",\n    page_last = \"84\",\n    pages = \"79--84\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.152157"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB_hP6_191_f_ad",
+            "strukturbericht": "B35",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.2519950000000006,
+                        -2.1685189508221967,
+                        -3.066503338596981e-16
+                    ],
+                    [
+                        -1.2519949999999993,
+                        2.1685189508221967,
+                        1.5332516692984906e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.6612
+                    ]
+                ],
+                "a": 2.5039900000000004,
+                "b": 2.50399,
+                "c": 6.6612,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 36.16998139239856
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333999999999997,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.25200751995,
+                        -0.7228324218775627,
+                        -4.9959
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.2520075199499996,
+                        0.7228324218775626,
+                        -1.6653000000000007
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333999999999997,
+                        0.2500000000000001
+                    ],
+                    "xyz": [
+                        -1.25200751995,
+                        -0.7228324218775627,
+                        -1.665300000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999997,
+                        0.6666699999999999,
+                        0.75
+                    ],
+                    "xyz": [
+                        -1.2520075199499996,
+                        0.7228324218775626,
+                        -4.9959
+                    ],
+                    "label": "N"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. S. Pease\",\n    title = \"  An X-ray study of boron nitride\",\n    journal = \" Acta Crystallographica\",\n    volume = \"5\",\n    year = \"1952\",\n    page_first = \"356\",\n    page_last = \"361\",\n    pages = \"356--361\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.161230"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP4",
+            "aflow": "AB_hP4_194_c_d",
+            "strukturbericht": "B_k",
+            "mineral": "Boron Nitride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.51,
+                        -3.51,
+                        0.0
+                    ],
+                    [
+                        -3.51,
+                        0.0,
+                        -3.51
+                    ],
+                    [
+                        0.0,
+                        -3.51,
+                        -3.51
+                    ]
+                ],
+                "a": 4.963889603929563,
+                "b": 4.963889603929563,
+                "c": 4.963889603929563,
+                "alpha": 59.99999999999999,
+                "beta": 59.99999999999999,
+                "gamma": 59.99999999999999,
+                "volume": 86.48710199999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999998,
+                        0.5,
+                        0.5
+                    ],
+                    "xyz": [
+                        -3.509999999999999,
+                        -3.509999999999999,
+                        -3.51
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        0.49999999999999994,
+                        0.9999999999999998
+                    ],
+                    "xyz": [
+                        -3.5100000000000007,
+                        -5.265,
+                        -5.264999999999999
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5000000000000002,
+                        9.680844287018146e-18,
+                        0.49999999999999983
+                    ],
+                    "xyz": [
+                        -1.7550000000000008,
+                        -3.5100000000000002,
+                        -1.7549999999999994
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.1102230246251565e-16,
+                        0.49999999999999994,
+                        0.5
+                    ],
+                    "xyz": [
+                        -1.7550000000000001,
+                        -1.7550000000000003,
+                        -3.51
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.875,
+                        0.875
+                    ],
+                    "xyz": [
+                        -6.1425,
+                        -6.1425,
+                        -6.1425
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.1250000000000001,
+                        0.12499999999999997,
+                        0.12500000000000003
+                    ],
+                    "xyz": [
+                        -0.8775000000000003,
+                        -0.8775000000000004,
+                        -0.8775
+                    ],
+                    "label": "Mg"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"James B. Friauf\",\n    title = \"  The Crystal Structures of Two Intermetallic Compounds\",\n    journal = \" Journal of the American Chemical Society\",\n    volume = \"49\",\n    year = \"1927\",\n    page_first = \"3107\",\n    page_last = \"3114\",\n    pages = \"3107--3114\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.204583"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cF24",
+            "aflow": "A2B_cF24_227_d_a",
+            "strukturbericht": "C15",
+            "mineral": "Cubic Laves"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        2.4370471303032327e-16,
+                        -3.98,
+                        -2.4370471303032327e-16
+                    ],
+                    [
+                        -5.68,
+                        0.0,
+                        -3.477996909578483e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -5.74
+                    ]
+                ],
+                "a": 3.98,
+                "b": 5.68,
+                "c": 5.74,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 129.76073599999998
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.8501
+                    ],
+                    "xyz": [
+                        -4.26,
+                        -2.985,
+                        -4.879574000000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.25,
+                        0.14990000000000003
+                    ],
+                    "xyz": [
+                        -1.42,
+                        -0.9950000000000004,
+                        -0.8604260000000004
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.37450000000000006
+                    ],
+                    "xyz": [
+                        -4.26,
+                        -2.985,
+                        -2.149630000000001
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "N",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.25,
+                        0.6255
+                    ],
+                    "xyz": [
+                        -1.42,
+                        -0.9950000000000004,
+                        -3.59037
+                    ],
+                    "label": "N"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.5763
+                    ],
+                    "xyz": [
+                        -4.26,
+                        -2.985,
+                        -3.3079620000000007
+                    ],
+                    "label": "Cl"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cl",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2500000000000001,
+                        0.25,
+                        0.42369999999999997
+                    ],
+                    "xyz": [
+                        -1.42,
+                        -0.9950000000000004,
+                        -2.432038
+                    ],
+                    "label": "Cl"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"R. B. Heiart and G. B. Carpenter\",\n    title = \"  The crystal structure of cyanogen chloride\",\n    journal = \" Acta Crystallographica\",\n    volume = \"9\",\n    year = \"1956\",\n    page_first = \"889\",\n    page_last = \"895\",\n    pages = \"889--895\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.213152"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP6",
+            "aflow": "ABC_oP6_59_a_a_a",
+            "strukturbericht": "None",
+            "mineral": "Cyanogen Chloride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -3.3021,
+                        3.3021,
+                        -2.9898
+                    ],
+                    [
+                        3.3021,
+                        -3.3021,
+                        -2.9898
+                    ],
+                    [
+                        -3.3020999999999994,
+                        -3.3021,
+                        2.9897999999999993
+                    ]
+                ],
+                "a": 5.544964640103668,
+                "b": 5.544964640103668,
+                "c": 5.544964640103667,
+                "alpha": 106.90153942466651,
+                "beta": 106.90153942466651,
+                "gamma": 114.74271066992485,
+                "volume": 130.40149525207198
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8049,
+                        0.7389,
+                        0.9339999999999999
+                    ],
+                    "xyz": [
+                        -3.302099999999999,
+                        -2.8662228,
+                        -1.8231800400000002
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19510000000000005,
+                        0.26110000000000033,
+                        0.06600000000000007
+                    ],
+                    "xyz": [
+                        7.282761838034447e-16,
+                        -0.43587720000000113,
+                        -1.166619960000001
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.19510000000000005,
+                        0.6291000000000002,
+                        0.43400000000000005
+                    ],
+                    "xyz": [
+                        5.80136916283891e-16,
+                        -2.8662228000000005,
+                        -1.1666199600000007
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8049,
+                        0.37089999999999995,
+                        0.5660000000000001
+                    ],
+                    "xyz": [
+                        -3.3020999999999994,
+                        -0.4358772000000005,
+                        -1.8231800399999996
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.2611000000000001,
+                        0.1951000000000003,
+                        0.5660000000000002
+                    ],
+                    "xyz": [
+                        -2.0869271999999994,
+                        -1.651050000000001,
+                        0.3282800399999991
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3709000000000001,
+                        0.8049000000000002,
+                        0.06600000000000016
+                    ],
+                    "xyz": [
+                        1.2151727999999995,
+                        -1.6510500000000006,
+                        -3.3180800400000003
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7388999999999999,
+                        0.8049,
+                        0.4339999999999999
+                    ],
+                    "xyz": [
+                        -1.215172799999999,
+                        -1.65105,
+                        -3.31808004
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "O",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6291,
+                        0.19510000000000002,
+                        0.9339999999999999
+                    ],
+                    "xyz": [
+                        -4.517272799999999,
+                        -1.65105,
+                        0.32828003999999944
+                    ],
+                    "label": "O"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.37499999999999994,
+                        0.75
+                    ],
+                    "xyz": [
+                        -3.3021,
+                        -1.6510499999999997,
+                        -0.7474499999999998
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.625,
+                        0.24999999999999994
+                    ],
+                    "xyz": [
+                        1.8330337248073644e-16,
+                        -1.6510499999999997,
+                        -2.24235
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.12500000000000008,
+                        0.25000000000000006
+                    ],
+                    "xyz": [
+                        -3.3020999999999994,
+                        1.6510499999999995,
+                        -2.24235
+                    ],
+                    "label": "Zr"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Zr",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.875,
+                        0.7500000000000001
+                    ],
+                    "xyz": [
+                        7.748246488858975e-17,
+                        -4.95315,
+                        -0.74745
+                    ],
+                    "label": "Zr"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Robert M. Hazen and Larry W. Finger\",\n    title = \"  Crystal structure and compressibility of zircon at high pressure\",\n    journal = \" American Mineralogist\",\n    volume = \"64\",\n    year = \"1979\",\n    page_first = \"196\",\n    page_last = \"201\",\n    pages = \"196--201\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.230805"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI24",
+            "aflow": "A4BC_tI24_141_h_b_a",
+            "strukturbericht": "None",
+            "mineral": "Zircon"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.6357999999999993,
+                        -2.6358,
+                        2.6357999999999997
+                    ],
+                    [
+                        -2.6358,
+                        2.6358,
+                        -2.6358
+                    ],
+                    [
+                        2.6358,
+                        -2.6358,
+                        -2.6358
+                    ]
+                ],
+                "a": 4.565339518590046,
+                "b": 4.565339518590047,
+                "c": 4.565339518590047,
+                "alpha": 109.47122063449069,
+                "beta": 109.47122063449069,
+                "gamma": 109.47122063449069,
+                "volume": 73.248266698848
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9019999999999999,
+                        0.9019999999999999,
+                        0.902
+                    ],
+                    "xyz": [
+                        -2.3774915999999986,
+                        -2.3774916000000004,
+                        -2.377491600000001
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.5980000000000001
+                    ],
+                    "xyz": [
+                        -2.377491599999999,
+                        -2.8941084000000004,
+                        -0.2583084000000007
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.598,
+                        8.740819662607226e-17
+                    ],
+                    "xyz": [
+                        -2.894108399999999,
+                        0.25830839999999994,
+                        -0.2583084000000006
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.598,
+                        0.9999999999999999,
+                        0.5
+                    ],
+                    "xyz": [
+                        -2.8941083999999995,
+                        -0.2583084000000002,
+                        -2.3774916
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4019999999999998,
+                        0.4019999999999998,
+                        0.4019999999999999
+                    ],
+                    "xyz": [
+                        -1.059591599999999,
+                        -1.0595915999999999,
+                        -1.0595915999999999
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        1.0,
+                        0.5,
+                        0.09800000000000005
+                    ],
+                    "xyz": [
+                        -3.6953915999999993,
+                        -1.5762084000000003,
+                        1.0595915999999994
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.4999999999999999,
+                        0.09800000000000006,
+                        2.7933723245906583e-16
+                    ],
+                    "xyz": [
+                        -1.576208399999999,
+                        -1.0595916000000003,
+                        1.0595915999999987
+                    ],
+                    "label": "Li"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Li",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.09799999999999986,
+                        0.9999999999999999,
+                        0.5000000000000002
+                    ],
+                    "xyz": [
+                        -1.5762083999999987,
+                        1.0595915999999996,
+                        -3.695391600000001
+                    ],
+                    "label": "Li"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"M. Hanfland and K. Syassen and N. E. Christensen and D. L. Novikov\",\n    title = \"  New high-pressure phases of lithium\",\n    journal = \" Nature\",\n    volume = \"408\",\n    year = \"2000\",\n    page_first = \"174\",\n    page_last = \"178\",\n    pages = \"174--178\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.248843"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cI16",
+            "aflow": "A_cI16_220_c",
+            "strukturbericht": "None",
+            "mineral": "High pressure (38.9 GPa) phase of lithium"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.315,
+                        0.0,
+                        3.866822268307768e-16
+                    ],
+                    [
+                        -3.866822268307768e-16,
+                        6.315,
+                        3.866822268307768e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.315
+                    ]
+                ],
+                "a": 6.315,
+                "b": 6.315,
+                "c": 6.315,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 251.83730587500006
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.06361,
+                        0.06361,
+                        0.06361
+                    ],
+                    "xyz": [
+                        0.40169715,
+                        0.40169715,
+                        0.40169715000000006
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.5636099999999999,
+                        0.43639,
+                        0.9363900000000001
+                    ],
+                    "xyz": [
+                        3.5591971499999997,
+                        2.7558028500000002,
+                        5.913302850000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9363900000000001,
+                        0.5636099999999999,
+                        0.43639
+                    ],
+                    "xyz": [
+                        5.913302850000001,
+                        3.5591971499999997,
+                        2.7558028500000007
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.43639,
+                        0.9363900000000001,
+                        0.5636099999999999
+                    ],
+                    "xyz": [
+                        2.75580285,
+                        5.913302850000001,
+                        3.5591971500000006
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6863900000000001,
+                        0.6863900000000001,
+                        0.6863900000000001
+                    ],
+                    "xyz": [
+                        4.334552850000001,
+                        4.334552850000001,
+                        4.3345528500000015
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.18639,
+                        0.8136099999999999,
+                        0.31361
+                    ],
+                    "xyz": [
+                        1.17705285,
+                        5.13794715,
+                        1.9804471500000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.31361,
+                        0.18639,
+                        0.8136099999999999
+                    ],
+                    "xyz": [
+                        1.98044715,
+                        1.1770528500000002,
+                        5.1379471500000005
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8136099999999999,
+                        0.31361,
+                        0.18639
+                    ],
+                    "xyz": [
+                        5.13794715,
+                        1.98044715,
+                        1.1770528500000006
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.125,
+                        0.20224,
+                        0.45224
+                    ],
+                    "xyz": [
+                        0.7893749999999999,
+                        1.2771456,
+                        2.8558956
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.625,
+                        0.29776,
+                        0.54776
+                    ],
+                    "xyz": [
+                        3.9468750000000004,
+                        1.8803544000000003,
+                        3.4591044000000006
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.875,
+                        0.70224,
+                        0.047760000000000025
+                    ],
+                    "xyz": [
+                        5.525625000000001,
+                        4.4346456000000005,
+                        0.30160440000000077
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.375,
+                        0.79776,
+                        0.95224
+                    ],
+                    "xyz": [
+                        2.3681249999999996,
+                        5.0378544000000005,
+                        6.013395600000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.20224,
+                        0.45224,
+                        0.125
+                    ],
+                    "xyz": [
+                        1.2771455999999999,
+                        2.8558956,
+                        0.7893750000000003
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.70224,
+                        0.047760000000000025,
+                        0.875
+                    ],
+                    "xyz": [
+                        4.4346456000000005,
+                        0.30160440000000016,
+                        5.525625000000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.79776,
+                        0.95224,
+                        0.375
+                    ],
+                    "xyz": [
+                        5.0378544000000005,
+                        6.0133956,
+                        2.368125000000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.29776,
+                        0.54776,
+                        0.625
+                    ],
+                    "xyz": [
+                        1.8803544,
+                        3.4591044,
+                        3.9468750000000004
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.45224,
+                        0.125,
+                        0.20224
+                    ],
+                    "xyz": [
+                        2.8558956,
+                        0.789375,
+                        1.2771456000000003
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.95224,
+                        0.375,
+                        0.79776
+                    ],
+                    "xyz": [
+                        6.0133956,
+                        2.368125,
+                        5.037854400000001
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.54776,
+                        0.625,
+                        0.29776
+                    ],
+                    "xyz": [
+                        3.4591043999999997,
+                        3.9468750000000004,
+                        1.8803544000000008
+                    ],
+                    "label": "Mn"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Mn",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.047760000000000025,
+                        0.875,
+                        0.70224
+                    ],
+                    "xyz": [
+                        0.30160439999999983,
+                        5.525625000000001,
+                        4.4346456000000005
+                    ],
+                    "label": "Mn"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Clara Brink Shoemaker and David P. Shoemaker and Ted E. Hopkins and Somrat Yindepit\",\n    title = \"  Refinement of the structure of $\\beta$-manganese and of a related phase in the Mn-Ni-Si system\",\n    journal = \" Acta Crystallographica B\",\n    volume = \"34\",\n    year = \"1978\",\n    page_first = \"3573\",\n    page_last = \"3576\",\n    pages = \"3573--3576\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.267589"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "cP20",
+            "aflow": "A_cP20_213_cd",
+            "strukturbericht": "A13",
+            "mineral": "beta"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        6.471,
+                        0.0,
+                        3.9623447186412616e-16
+                    ],
+                    [
+                        -5.053505016681553e-16,
+                        8.253,
+                        5.053505016681553e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        8.526
+                    ]
+                ],
+                "a": 6.471,
+                "b": 8.253,
+                "c": 8.526,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 455.332419738
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.136,
+                        0.072,
+                        0.108
+                    ],
+                    "xyz": [
+                        0.8800560000000001,
+                        0.594216,
+                        0.9208080000000001
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.636,
+                        0.428,
+                        0.892
+                    ],
+                    "xyz": [
+                        4.115556,
+                        3.5322839999999998,
+                        7.605192000000001
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.864,
+                        0.572,
+                        0.392
+                    ],
+                    "xyz": [
+                        5.590944,
+                        4.7207159999999995,
+                        3.3421920000000007
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.364,
+                        0.928,
+                        0.608
+                    ],
+                    "xyz": [
+                        2.3554439999999994,
+                        7.658784000000001,
+                        5.183808
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.864,
+                        0.928,
+                        0.892
+                    ],
+                    "xyz": [
+                        5.5909439999999995,
+                        7.658784000000001,
+                        7.605192000000001
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.364,
+                        0.572,
+                        0.108
+                    ],
+                    "xyz": [
+                        2.3554439999999994,
+                        4.7207159999999995,
+                        0.9208080000000004
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.136,
+                        0.428,
+                        0.608
+                    ],
+                    "xyz": [
+                        0.8800559999999998,
+                        3.5322839999999998,
+                        5.183808
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cd",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.636,
+                        0.072,
+                        0.392
+                    ],
+                    "xyz": [
+                        4.115556,
+                        0.594216,
+                        3.3421920000000003
+                    ],
+                    "label": "Cd"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.456,
+                        0.119,
+                        0.872
+                    ],
+                    "xyz": [
+                        2.9507760000000003,
+                        0.982107,
+                        7.434672
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.956,
+                        0.381,
+                        0.128
+                    ],
+                    "xyz": [
+                        6.186275999999999,
+                        3.144393,
+                        1.0913280000000005
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.544,
+                        0.619,
+                        0.628
+                    ],
+                    "xyz": [
+                        3.520224,
+                        5.108607,
+                        5.354328000000001
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.043999999999999984,
+                        0.881,
+                        0.3719999999999999
+                    ],
+                    "xyz": [
+                        0.2847239999999995,
+                        7.270893,
+                        3.1716719999999996
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.544,
+                        0.881,
+                        0.128
+                    ],
+                    "xyz": [
+                        3.520224,
+                        7.270893,
+                        1.0913280000000007
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.043999999999999984,
+                        0.619,
+                        0.872
+                    ],
+                    "xyz": [
+                        0.2847239999999996,
+                        5.108607,
+                        7.434672
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.456,
+                        0.381,
+                        0.3719999999999999
+                    ],
+                    "xyz": [
+                        2.9507760000000003,
+                        3.144393,
+                        3.171671999999999
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.956,
+                        0.119,
+                        0.628
+                    ],
+                    "xyz": [
+                        6.186275999999999,
+                        0.982107,
+                        5.354328000000001
+                    ],
+                    "label": "Sb"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Karl Erik Almin\",\n    title = \"  The Crystal Structure of CdSb and ZnSb\",\n    journal = \" Acta Chemica Scandinavica\",\n    volume = \"2\",\n    year = \"1948\",\n    page_first = \"400\",\n    page_last = \"407\",\n    pages = \"400--407\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.278496"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "oP16",
+            "aflow": "AB_oP16_61_c_c",
+            "strukturbericht": "B_e",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        3.34916,
+                        -0.0,
+                        -0.0
+                    ],
+                    [
+                        -2.0507690369161748e-16,
+                        3.34916,
+                        2.0507690369161748e-16
+                    ],
+                    [
+                        -1.6745799999999997,
+                        -1.67458,
+                        3.252325
+                    ]
+                ],
+                "a": 3.34916,
+                "b": 3.34916,
+                "c": 4.023189562825122,
+                "alpha": 114.59692164970937,
+                "beta": 114.59692164970937,
+                "gamma": 90.0,
+                "volume": 36.48091552224052
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.8189999999999997,
+                        0.8189999999999998,
+                        0.6379999999999997
+                    ],
+                    "xyz": [
+                        1.67458,
+                        1.6745799999999997,
+                        2.0749833499999992
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.181,
+                        0.18100000000000002,
+                        0.36200000000000004
+                    ],
+                    "xyz": [
+                        -5.3194524340938176e-17,
+                        -2.2552368861283865e-17,
+                        1.1773416500000002
+                    ],
+                    "label": "Si"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"L. L. Boyer and Efthimios Kaxiras and J. L. Feldman and J. Q. Broughton and M. J. Mehl\",\n    title = \"  New low-energy crystal structure for silicon\",\n    journal = \" Physical Review Letters\",\n    volume = \"67\",\n    year = \"1991\",\n    page_first = \"715\",\n    page_last = \"718\",\n    pages = \"715--718\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.289263"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI4",
+            "aflow": "A_tI4_139_e",
+            "strukturbericht": "None",
+            "mineral": "BCT5"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.8797500000000005,
+                        -3.255822505527598,
+                        -0.0
+                    ],
+                    [
+                        1.8797499999999991,
+                        -3.2558225055275978,
+                        -0.0
+                    ],
+                    [
+                        -4.440892098500626e-16,
+                        -2.1705483370183987,
+                        3.4857666666666667
+                    ]
+                ],
+                "a": 3.7595000000000014,
+                "b": 3.7595000000000005,
+                "c": 4.106318221689325,
+                "alpha": 62.75668586099982,
+                "beta": 62.756685860999816,
+                "gamma": 59.999999999999986,
+                "volume": 42.666706715659515
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7724600000000001,
+                        0.7724600000000001,
+                        0.6826199999999996
+                    ],
+                    "xyz": [
+                        -1.2606239963020015e-15,
+                        -6.5116450110551956,
+                        2.3794540419999985
+                    ],
+                    "label": "As"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "As",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.22754000000000074,
+                        0.2275400000000003,
+                        0.31737999999999955
+                    ],
+                    "xyz": [
+                        -1.2907795365890707e-15,
+                        -2.1705483370184013,
+                        1.106312624666665
+                    ],
+                    "label": "As"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"D. Schiferl and C. S. Barrett\",\n    title = \"  The crystal structure of arsenic at 4.2, 78 and 299 K\",\n    journal = \" Journal of Applied Crystallography\",\n    volume = \"2\",\n    year = \"1969\",\n    page_first = \"30\",\n    page_last = \"36\",\n    pages = \"30--36\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.302174"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hR2",
+            "aflow": "A_hR2_166_c",
+            "strukturbericht": "A7",
+            "mineral": "alpha As"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5402550000000006,
+                        -2.6677999166120014,
+                        -3.772536711241413e-16
+                    ],
+                    [
+                        -1.5402549999999993,
+                        2.6677999166120014,
+                        1.8862683556207064e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -10.0848
+                    ]
+                ],
+                "a": 3.0805100000000007,
+                "b": 3.08051,
+                "c": 10.0848,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 82.87874524165554
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -5.0424
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.3333399999999999,
+                        0.75018
+                    ],
+                    "xyz": [
+                        -1.5402704025499998,
+                        -0.8892577462042783,
+                        -7.565415263999999
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Si",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.25018000000000007
+                    ],
+                    "xyz": [
+                        -1.5402704025499991,
+                        0.8892577462042784,
+                        -2.5230152640000005
+                    ],
+                    "label": "Si"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.81216
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -8.190471168
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.31216
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.148071168
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.3333399999999999,
+                        0.5632900000000001
+                    ],
+                    "xyz": [
+                        -1.5402704025499998,
+                        -0.8892577462042783,
+                        -5.680666992000001
+                    ],
+                    "label": "C"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "C",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.06329000000000007
+                    ],
+                    "xyz": [
+                        -1.5402704025499991,
+                        0.8892577462042784,
+                        -0.6382669920000007
+                    ],
+                    "label": "C"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = {A. Bauer and P. Reischauer and J. Kr\\\"{a}usslich and N. Schell and W. Matz and K. Goetz},\n    title = \"  Structure refinement of the silicon carbide polytypes 4H and 6H: unambiguous determination of the refinement parameters\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"57\",\n    year = \"2001\",\n    page_first = \"60\",\n    page_last = \"67\",\n    pages = \"60--67\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.313448"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP8",
+            "aflow": "AB_hP8_186_ab_ab",
+            "strukturbericht": "B5",
+            "mineral": "Moissanite-4H"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -1.5221800000000008,
+                        -2.6364930982651944,
+                        -3.7282657294522364e-16
+                    ],
+                    [
+                        -1.5221799999999994,
+                        2.6364930982651944,
+                        1.8641328647261182e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        -6.71248
+                    ]
+                ],
+                "a": 3.044360000000001,
+                "b": 3.0443600000000006,
+                "c": 6.71248,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 120.00000000000001,
+                "volume": 53.87727855977737
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Mg",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.5
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        -3.35624
+                    ],
+                    "label": "Mg"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Al",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Al"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333999999999997,
+                        0.7586999999999999
+                    ],
+                    "xyz": [
+                        -1.5221952217999999,
+                        -0.878822244444737,
+                        -5.092758576
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.7586999999999999
+                    ],
+                    "xyz": [
+                        -1.5221952217999994,
+                        0.8788222444447373,
+                        -5.092758576
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.33333999999999986,
+                        0.6666699999999999,
+                        0.24129999999999996
+                    ],
+                    "xyz": [
+                        -1.5221952217999994,
+                        0.8788222444447373,
+                        -1.6197214239999997
+                    ],
+                    "label": "B"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "B",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6666699999999999,
+                        0.33333,
+                        0.24129999999999996
+                    ],
+                    "xyz": [
+                        -1.52218,
+                        -0.8788486093757195,
+                        -1.619721424
+                    ],
+                    "label": "B"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"Serena Margadonna and Kosmas Prassides and Ioannis Arvanitidis and Michael Pissas and Georgios Papavassiliou and Andrew N. Fitch\",\n    title = \"  Crystal structure of the Mg$_{1-x}$Al$_x$B$_2$ superconductors near $x \\approx 0.5$\",\n    journal = \" Physical Review B\",\n    volume = \"66\",\n    year = \"2002\",\n    page_first = \"014518\",\n    page_last = \"014518\",\n    pages = \"014518--014518\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.326979"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "hP6",
+            "aflow": "AB4C_hP6_191_a_h_b",
+            "strukturbericht": "None",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        4.0006,
+                        0.0,
+                        2.449660992334451e-16
+                    ],
+                    [
+                        -2.449660992334451e-16,
+                        4.0006,
+                        2.449660992334451e-16
+                    ],
+                    [
+                        0.0,
+                        0.0,
+                        6.1043
+                    ]
+                ],
+                "a": 4.0006,
+                "b": 4.0006,
+                "c": 6.1043,
+                "alpha": 90.0,
+                "beta": 90.0,
+                "gamma": 90.0,
+                "volume": 97.69810283754803
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.25,
+                        0.0
+                    ],
+                    "xyz": [
+                        3.0004500000000003,
+                        1.00015,
+                        2.449660992334451e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.75,
+                        0.0
+                    ],
+                    "xyz": [
+                        1.0001499999999999,
+                        3.0004500000000003,
+                        2.449660992334451e-16
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.27
+                    ],
+                    "xyz": [
+                        1.00015,
+                        1.00015,
+                        1.6481610000000002
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Cu",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.73
+                    ],
+                    "xyz": [
+                        3.0004500000000003,
+                        3.0004500000000003,
+                        4.456139
+                    ],
+                    "label": "Cu"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.25,
+                        0.25,
+                        0.7
+                    ],
+                    "xyz": [
+                        1.00015,
+                        1.00015,
+                        4.27301
+                    ],
+                    "label": "Sb"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Sb",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.75,
+                        0.75,
+                        0.30000000000000004
+                    ],
+                    "xyz": [
+                        3.0004500000000003,
+                        3.0004500000000003,
+                        1.8312900000000008
+                    ],
+                    "label": "Sb"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"W. B. Pearson\",\n    title = \"  The Cu$_2$Sb and related structures\",\n    journal = { Zeitschrift f\\\"{u}r Kristallographie},\n    volume = \"171\",\n    year = \"1985\",\n    page_first = \"23\",\n    page_last = \"39\",\n    pages = \"23--39\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.337757"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tP6",
+            "aflow": "A2B_tP6_129_ac_c",
+            "strukturbericht": "C38",
+            "mineral": ""
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        0.0,
+                        0.0,
+                        3.772
+                    ],
+                    [
+                        -5.082,
+                        5.082,
+                        1.886
+                    ],
+                    [
+                        -5.081999999999999,
+                        -5.082,
+                        1.8859999999999992
+                    ]
+                ],
+                "a": 3.772,
+                "b": 7.430373072733293,
+                "c": 7.430373072733292,
+                "alpha": 86.3060954640227,
+                "beta": 75.2961431175098,
+                "gamma": 75.29614311750977,
+                "volume": 194.83680585599996
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.27970000000000006,
+                        0.6614,
+                        0.7791999999999999
+                    ],
+                    "xyz": [
+                        -7.321129199999998,
+                        -0.5986595999999997,
+                        3.7719999999999994
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.7202999999999999,
+                        0.3385999999999998,
+                        0.2208000000000002
+                    ],
+                    "xyz": [
+                        -2.8428707999999996,
+                        0.598659599999998,
+                        3.7719999999999994
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.05889999999999995,
+                        0.22080000000000008,
+                        0.6614
+                    ],
+                    "xyz": [
+                        -4.4833403999999994,
+                        -2.2391291999999994,
+                        1.8859999999999995
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Te",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.9411,
+                        0.7791999999999999,
+                        0.3386
+                    ],
+                    "xyz": [
+                        -5.6806595999999985,
+                        2.239129199999999,
+                        5.6579999999999995
+                    ],
+                    "label": "Te"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3752,
+                        0.31039999999999995,
+                        0.9391999999999999
+                    ],
+                    "xyz": [
+                        -6.350467199999998,
+                        -3.1955616,
+                        3.771999999999999
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6248,
+                        0.6896,
+                        0.06079999999999996
+                    ],
+                    "xyz": [
+                        -3.8135327999999995,
+                        3.1955616,
+                        3.772
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.3143999999999999,
+                        0.060799999999999944,
+                        0.3104000000000001
+                    ],
+                    "xyz": [
+                        -1.8864384,
+                        -1.2684672000000008,
+                        1.8859999999999992
+                    ],
+                    "label": "Ti"
+                },
+                {
+                    "species": [
+                        {
+                            "element": "Ti",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.6856,
+                        0.9391999999999999,
+                        0.6895999999999999
+                    ],
+                    "xyz": [
+                        -8.277561599999999,
+                        1.2684672,
+                        5.657999999999999
+                    ],
+                    "label": "Ti"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"F. Gr\\onvold and A. Kjekshus and F. Raaum\",\n    title = \"  The crystal structure of Ti$_5$Te$_4$\",\n    journal = \" Acta Crystallographica\",\n    volume = \"14\",\n    year = \"1961\",\n    page_first = \"930\",\n    page_last = \"934\",\n    pages = \"930--934\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.353613"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI18",
+            "aflow": "A4B5_tI18_87_h_ah",
+            "strukturbericht": "None",
+            "mineral": "Titanium telluride"
+        }
+    },
+    {
+        "snl": {
+            "@module": "pymatgen.util.provenance",
+            "@class": "StructureNL",
+            "charge": null,
+            "lattice": {
+                "matrix": [
+                    [
+                        -2.300099999999999,
+                        -2.3001,
+                        2.4731499999999995
+                    ],
+                    [
+                        -2.3001,
+                        2.3001,
+                        -2.47315
+                    ],
+                    [
+                        2.3001,
+                        -2.3001,
+                        -2.47315
+                    ]
+                ],
+                "a": 4.086244111956601,
+                "b": 4.086244111956602,
+                "c": 4.086244111956602,
+                "alpha": 105.50806729351963,
+                "beta": 111.48840768130603,
+                "gamma": 111.48840768130606,
+                "volume": 52.33640469492599
+            },
+            "sites": [
+                {
+                    "species": [
+                        {
+                            "element": "In",
+                            "occu": 1.0
+                        }
+                    ],
+                    "abc": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "xyz": [
+                        0.0,
+                        0.0,
+                        0.0
+                    ],
+                    "label": "In"
+                }
+            ],
+            "about": {
+                "authors": [
+                    {
+                        "name": "AFLOW Library of Crystallographic Prototypes",
+                        "email": ""
+                    }
+                ],
+                "projects": [],
+                "references": "@article{reference0,\n    author = \"V. T. Deshpande and R. R. Pawar\",\n    title = \"  Anisotropic Thermal Expansion of Indium\",\n    journal = \" Acta Crystallographica A\",\n    volume = \"25\",\n    year = \"1969\",\n    page_first = \"415\",\n    page_last = \"416\",\n    pages = \"415--416\"\n}\n\n\n@article{Mehl2017,\n  doi = {10.1016/j.commatsci.2017.01.017},\n  url = {https://doi.org/10.1016/j.commatsci.2017.01.017},\n  year  = {2017},\n  month = {aug},\n  publisher = {Elsevier {BV}},\n  volume = {136},\n  pages = {S1--S828},\n  author = {Michael J. Mehl and David Hicks and Cormac Toher and Ohad Levy and Robert M. Hanson and Gus Hart and Stefano Curtarolo},\n  title = {The {AFLOW} Library of Crystallographic Prototypes: Part 1},\n  journal = {Computational Materials Science}\n}\n\n",
+                "remarks": [
+                    "Parsed from AFLOW Library of Crystallographic Prototypes for purposes of structure matching. Please cite appropriate AFLOW publication."
+                ],
+                "history": [],
+                "created_at": {
+                    "@module": "datetime",
+                    "@class": "datetime",
+                    "string": "2018-01-17 19:44:15.363933"
+                }
+            }
+        },
+        "tags": {
+            "pearson": "tI2",
+            "aflow": "A_tI2_139_a",
+            "strukturbericht": "A6",
+            "mineral": "Indium"
+        }
+    }
+]

From d0ed5d77dc8e269a87748b46048cd3296eb37013 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 15 Jul 2024 09:30:20 -0700
Subject: [PATCH 78/95] Use newer pytjon for linting.

---
 .github/workflows/lint.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
index 2f28e9f952e..ea3cf826a2e 100644
--- a/.github/workflows/lint.yml
+++ b/.github/workflows/lint.yml
@@ -18,7 +18,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.9"
+          python-version: "3.11"
 
       - name: Install dependencies
         run: |

From a1e774b4f3235f8b74fc29e266deede960e267fc Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 15 Jul 2024 09:32:36 -0700
Subject: [PATCH 79/95] Use 3.x designation in python version to test latest
 version on ubuntu and mac in CI.

---
 .github/workflows/lint.yml | 2 +-
 .github/workflows/test.yml | 4 ++--
 2 files changed, 3 insertions(+), 3 deletions(-)

diff --git a/.github/workflows/lint.yml b/.github/workflows/lint.yml
index ea3cf826a2e..a058bdaf38a 100644
--- a/.github/workflows/lint.yml
+++ b/.github/workflows/lint.yml
@@ -18,7 +18,7 @@ jobs:
       - name: Set up Python
         uses: actions/setup-python@v5
         with:
-          python-version: "3.11"
+          python-version: '3.x'
 
       - name: Install dependencies
         run: |
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index baa912a8a3d..197894f8e9e 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -35,11 +35,11 @@ jobs:
             resolution: highest
             extras: ci,optional
           - os: ubuntu-latest
-            python: "3.12"
+            python: '3.x'
             resolution: lowest-direct
             extras: ci,optional
           - os: macos-latest
-            python: "3.10"
+            python: '3.x'
             resolution: lowest-direct
             extras: ci # test with only required dependencies installed
 

From f3cd079faf5438990239832c007db5b12e14bdca Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 15 Jul 2024 10:29:35 -0700
Subject: [PATCH 80/95] Use >3,9

---
 .github/workflows/test.yml | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 197894f8e9e..480886f348b 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -35,11 +35,11 @@ jobs:
             resolution: highest
             extras: ci,optional
           - os: ubuntu-latest
-            python: '3.x'
+            python: '>3.9'
             resolution: lowest-direct
             extras: ci,optional
           - os: macos-latest
-            python: '3.x'
+            python: '>3.9'
             resolution: lowest-direct
             extras: ci # test with only required dependencies installed
 

From e9e6e34fcb15c0d65c0a70f72a7cf5298fb1f572 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 15 Jul 2024 10:58:44 -0700
Subject: [PATCH 81/95] Set mac test to 3.10.

---
 .github/workflows/test.yml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
index 480886f348b..b6d5930dd17 100644
--- a/.github/workflows/test.yml
+++ b/.github/workflows/test.yml
@@ -39,7 +39,7 @@ jobs:
             resolution: lowest-direct
             extras: ci,optional
           - os: macos-latest
-            python: '>3.9'
+            python: '3.10'
             resolution: lowest-direct
             extras: ci # test with only required dependencies installed
 

From 106e8f58e1b3be36806eff451c6658903989a94f Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Mon, 15 Jul 2024 11:18:32 -0700
Subject: [PATCH 82/95] Fix analyzer tests.

---
 tests/symmetry/test_analyzer.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/tests/symmetry/test_analyzer.py b/tests/symmetry/test_analyzer.py
index cd0d702f307..84594adc2c7 100644
--- a/tests/symmetry/test_analyzer.py
+++ b/tests/symmetry/test_analyzer.py
@@ -170,12 +170,12 @@ def test_get_crystal_system(self):
         assert crystal_system == "orthorhombic"
         assert self.disordered_sg.get_crystal_system() == "tetragonal"
 
-        orig_spg = self.sg._space_group_data["number"]
-        self.sg._space_group_data["number"] = 0
-        with pytest.raises(ValueError, match="Received invalid space group 0"):
-            self.sg.get_crystal_system()
-
-        self.sg._space_group_data["number"] = orig_spg
+        # orig_spg = self.sg._space_group_data["number"]
+        # self.sg._space_group_data["number"] = 0
+        # with pytest.raises(ValueError, match="Received invalid space group 0"):
+        #     self.sg.get_crystal_system()
+        #
+        # self.sg._space_group_data["number"] = orig_spg
 
     def test_get_refined_structure(self):
         for pg_analyzer in self.sg.get_refined_structure().lattice.angles:

From 58e8a35e58aa547d73e4b95a9821142571b2aa96 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Tue, 16 Jul 2024 21:33:05 +0800
Subject: [PATCH 83/95] Migrate `spglib` to new `SpglibDataset` format with
 version 2.5.0 (#3923)

* increment spglig min version

* re-enable part of the test

* use dot notation and tweak code format

* add types for SpacegroupAnalyzer, mypy error to fix

* final round of format tweaks

* re-enable unit test for invalid spg number

* fix mypy errors

* migrate one more in unit test

* add types for PointGroupAnalyzer

* add types for remaining of analyzer
---
 pyproject.toml                    |   2 +-
 src/pymatgen/symmetry/analyzer.py | 355 +++++++++++++++++-------------
 tests/symmetry/test_analyzer.py   |  16 +-
 3 files changed, 215 insertions(+), 158 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 4801a5537f6..d3272d1b437 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -69,7 +69,7 @@ dependencies = [
     "requests>=2.32",
     "ruamel.yaml>=0.17.0",
     "scipy>=1.13.0",
-    "spglib>=2.0.2",
+    "spglib>=2.5.0",
     "sympy>=1.2",
     "tabulate>=0.9",
     "tqdm>=4.60",
diff --git a/src/pymatgen/symmetry/analyzer.py b/src/pymatgen/symmetry/analyzer.py
index 17b29e3e69e..f404aa2170b 100644
--- a/src/pymatgen/symmetry/analyzer.py
+++ b/src/pymatgen/symmetry/analyzer.py
@@ -35,9 +35,12 @@
 if TYPE_CHECKING:
     from typing import Any, Literal
 
+    from numpy.typing import NDArray
     from pymatgen.core import Element, Species
     from pymatgen.core.sites import Site
     from pymatgen.symmetry.groups import CrystalSystem
+    from pymatgen.util.typing import Kpoint
+    from spglib import SpglibDataset
 
     LatticeType = Literal["cubic", "hexagonal", "monoclinic", "orthorhombic", "rhombohedral", "tetragonal", "triclinic"]
 
@@ -74,7 +77,12 @@ class SpacegroupAnalyzer:
     Uses spglib to perform various symmetry finding operations.
     """
 
-    def __init__(self, structure: Structure, symprec: float | None = 0.01, angle_tolerance: float = 5) -> None:
+    def __init__(
+        self,
+        structure: Structure,
+        symprec: float | None = 0.01,
+        angle_tolerance: float = 5,
+    ) -> None:
         """
         Args:
             structure (Structure/IStructure): Structure to find symmetry
@@ -93,7 +101,6 @@ def __init__(self, structure: Structure, symprec: float | None = 0.01, angle_tol
         self._site_props = structure.site_properties
         unique_species: list[Element | Species] = []
         zs = []
-        magmoms = []
         for species, group in itertools.groupby(structure, key=lambda s: s.species):
             if species in unique_species:
                 ind = unique_species.index(species)
@@ -106,6 +113,7 @@ def __init__(self, structure: Structure, symprec: float | None = 0.01, angle_tol
             getattr(specie, "spin", None) is not None for specie in structure.types_of_species
         )
 
+        magmoms = []
         for site in structure:
             if hasattr(site, "magmom"):
                 magmoms.append(site.magmom)
@@ -139,7 +147,7 @@ def get_space_group_symbol(self) -> str:
         Returns:
             str: Spacegroup symbol for structure.
         """
-        return self._space_group_data["international"]
+        return self._space_group_data.international
 
     def get_space_group_number(self) -> int:
         """Get the international spacegroup number (e.g., 62) for structure.
@@ -147,7 +155,7 @@ def get_space_group_number(self) -> int:
         Returns:
             int: International spacegroup number for structure.
         """
-        return int(self._space_group_data["number"])
+        return int(self._space_group_data.number)
 
     def get_space_group_operations(self) -> SpacegroupOperations:
         """Get the SpacegroupOperations for the Structure.
@@ -167,7 +175,7 @@ def get_hall(self) -> str:
         Returns:
             str: Hall symbol
         """
-        return self._space_group_data["hall"]
+        return self._space_group_data.hall
 
     def get_point_group_symbol(self) -> str:
         """Get the point group associated with the structure.
@@ -175,7 +183,7 @@ def get_point_group_symbol(self) -> str:
         Returns:
             Pointgroup: Point group for structure.
         """
-        rotations = self._space_group_data["rotations"]
+        rotations = self._space_group_data.rotations
         # passing a 0-length rotations list to spglib can segfault
         if len(rotations) == 0:
             return "1"
@@ -191,10 +199,10 @@ def get_crystal_system(self) -> CrystalSystem:
         Returns:
             str: Crystal system for structure
         """
-        n = self._space_group_data["number"]
+        n = self._space_group_data.number
 
-        # not using isinstance(n, int) to allow 0-decimal floats
-        if not (n == int(n) and 0 < n < 231):
+        # Not using isinstance(n, int) to allow 0-decimal floats
+        if n != int(n) or not 0 < n < 231:
             raise ValueError(f"Received invalid space group {n}")
 
         if 0 < n < 3:
@@ -222,33 +230,31 @@ def get_lattice_type(self) -> LatticeType:
         Returns:
             str: Lattice type for structure
         """
-        spg_num = self._space_group_data["number"]
+        spg_num = self._space_group_data.number
         system = self.get_crystal_system()
-        if spg_num in (146, 148, 155, 160, 161, 166, 167):
+        if spg_num in {146, 148, 155, 160, 161, 166, 167}:
             return "rhombohedral"
-        if system == "trigonal":
-            return "hexagonal"
-        return system
+        return "hexagonal" if system == "trigonal" else system
 
-    def get_symmetry_dataset(self):
-        """Get the symmetry dataset as a dict.
+    def get_symmetry_dataset(self) -> SpglibDataset:
+        """Get the symmetry dataset as a SpglibDataset.
 
         Returns:
-            dict: With the following properties:
+            frozen dict: With the following properties:
                 number: International space group number
                 international: International symbol
                 hall: Hall symbol
                 transformation_matrix: Transformation matrix from lattice of
-                input cell to Bravais lattice L^bravais = L^original * Tmat
-                origin shift: Origin shift in the setting of "Bravais lattice"
-                rotations, translations: Rotation matrices and translation
-                vectors. Space group operations are obtained by
-                [(r,t) for r, t in zip(rotations, translations)]
+                    input cell to Bravais lattice L^bravais = L^original * Tmat
+                    origin shift: Origin shift in the setting of "Bravais lattice"
+                    rotations, translations: Rotation matrices and translation
+                    vectors. Space group operations are obtained by
+                    [(r,t) for r, t in zip(rotations, translations)]
                 wyckoffs: Wyckoff letters
         """
         return self._space_group_data
 
-    def _get_symmetry(self):
+    def _get_symmetry(self) -> tuple[NDArray, NDArray]:
         """Get the symmetry operations associated with the structure.
 
         Returns:
@@ -269,16 +275,16 @@ def _get_symmetry(self):
         # [1e-4, 2e-4, 1e-4]
         # (these are in fractional coordinates, so should be small denominator
         # fractions)
-        translations = []
-        for t in dct["translations"]:
-            translations.append([float(Fraction(c).limit_denominator(1000)) for c in t])
-        translations = np.array(translations)
+        _translations: list = []
+        for trans in dct["translations"]:
+            _translations.append([float(Fraction(c).limit_denominator(1000)) for c in trans])
+        translations: NDArray = np.array(_translations)
 
-        # fractional translations of 1 are more simply 0
+        # Fractional translations of 1 are more simply 0
         translations[np.abs(translations) == 1] = 0
         return dct["rotations"], translations
 
-    def get_symmetry_operations(self, cartesian=False):
+    def get_symmetry_operations(self, cartesian: bool = False) -> list[SymmOp]:
         """Return symmetry operations as a list of SymmOp objects. By default returns
         fractional coord sym_ops. But Cartesian can be returned too.
 
@@ -297,7 +303,7 @@ def get_symmetry_operations(self, cartesian=False):
             sym_ops.append(op)
         return sym_ops
 
-    def get_point_group_operations(self, cartesian=False):
+    def get_point_group_operations(self, cartesian: bool = False) -> list[SymmOp]:
         """Return symmetry operations as a list of SymmOp objects. By default returns
         fractional coord symm ops. But Cartesian can be returned too.
 
@@ -324,7 +330,7 @@ def get_point_group_operations(self, cartesian=False):
             symm_ops.append(op)
         return symm_ops
 
-    def get_symmetrized_structure(self):
+    def get_symmetrized_structure(self) -> SymmetrizedStructure:
         """Get a symmetrized structure. A symmetrized structure is one where the sites
         have been grouped into symmetrically equivalent groups.
 
@@ -337,9 +343,9 @@ def get_symmetrized_structure(self):
             self.get_space_group_number(),
             self.get_symmetry_operations(),
         )
-        return SymmetrizedStructure(self._structure, spg_ops, sym_dataset["equivalent_atoms"], sym_dataset["wyckoffs"])
+        return SymmetrizedStructure(self._structure, spg_ops, sym_dataset.equivalent_atoms, sym_dataset.wyckoffs)
 
-    def get_refined_structure(self, keep_site_properties=False):
+    def get_refined_structure(self, keep_site_properties: bool = False) -> Structure:
         """Get the refined structure based on detected symmetry. The refined structure is
         a *conventional* cell setting with atoms moved to the expected symmetry positions.
 
@@ -368,7 +374,7 @@ def get_refined_structure(self, keep_site_properties=False):
         struct = Structure(lattice, species, scaled_positions, site_properties=site_properties)
         return struct.get_sorted_structure()
 
-    def find_primitive(self, keep_site_properties=False):
+    def find_primitive(self, keep_site_properties: bool = False) -> Structure:
         """Find a primitive version of the unit cell.
 
         Args:
@@ -390,8 +396,8 @@ def find_primitive(self, keep_site_properties=False):
         species = [self._unique_species[i - 1] for i in numbers]
         if keep_site_properties:
             site_properties = {}
-            for k, v in self._site_props.items():
-                site_properties[k] = [v[i - 1] for i in numbers]
+            for key, val in self._site_props.items():
+                site_properties[key] = [val[i - 1] for i in numbers]
         else:
             site_properties = None
 
@@ -399,9 +405,13 @@ def find_primitive(self, keep_site_properties=False):
             lattice, species, scaled_positions, to_unit_cell=True, site_properties=site_properties
         ).get_reduced_structure()
 
-    def get_ir_reciprocal_mesh(self, mesh=(10, 10, 10), is_shift=(0, 0, 0)):
-        """k-point mesh of the Brillouin zone generated taken into account symmetry.The
-        method returns the irreducible kpoints of the mesh and their weights.
+    def get_ir_reciprocal_mesh(
+        self,
+        mesh: tuple[int, int, int] = (10, 10, 10),
+        is_shift: tuple[float, float, float] = (0, 0, 0),
+    ) -> list[tuple[Kpoint, float]]:
+        """k-point mesh of the Brillouin zone generated taken into account symmetry.
+        The method returns the irreducible kpoints of the mesh and their weights.
 
         Args:
             mesh (3x1 array): The number of kpoint for the mesh needed in
@@ -418,11 +428,15 @@ def get_ir_reciprocal_mesh(self, mesh=(10, 10, 10), is_shift=(0, 0, 0)):
         mapping, grid = spglib.get_ir_reciprocal_mesh(np.array(mesh), self._cell, is_shift=shift, symprec=self._symprec)
 
         results = []
-        for i, count in zip(*np.unique(mapping, return_counts=True)):
-            results.append(((grid[i] + shift * (0.5, 0.5, 0.5)) / mesh, count))
+        for idx, count in zip(*np.unique(mapping, return_counts=True)):
+            results.append(((grid[idx] + shift * (0.5, 0.5, 0.5)) / mesh, count))
         return results
 
-    def get_ir_reciprocal_mesh_map(self, mesh=(10, 10, 10), is_shift=(0, 0, 0)):
+    def get_ir_reciprocal_mesh_map(
+        self,
+        mesh: tuple[int, int, int] = (10, 10, 10),
+        is_shift: tuple[float, float, float] = (0, 0, 0),
+    ) -> tuple[NDArray, NDArray]:
         """Same as 'get_ir_reciprocal_mesh' but the full grid together with the mapping
         that maps a reducible to an irreducible kpoint is returned.
 
@@ -445,7 +459,10 @@ def get_ir_reciprocal_mesh_map(self, mesh=(10, 10, 10), is_shift=(0, 0, 0)):
         return grid_fractional_coords, mapping
 
     @cite_conventional_cell_algo
-    def get_conventional_to_primitive_transformation_matrix(self, international_monoclinic=True):
+    def get_conventional_to_primitive_transformation_matrix(
+        self,
+        international_monoclinic: bool = True,
+    ) -> NDArray:
         """Get the transformation matrix to transform a conventional unit cell to a
         primitive cell according to certain standards the standards are defined in
         Setyawan, W., & Curtarolo, S. (2010). High-throughput electronic band structure
@@ -466,30 +483,32 @@ def get_conventional_to_primitive_transformation_matrix(self, international_mono
             return np.eye(3)
 
         if lattice == "rhombohedral":
-            # check if the conventional representation is hexagonal or
+            # Check if the conventional representation is hexagonal or
             # rhombohedral
             lengths = conv.lattice.lengths
             if abs(lengths[0] - lengths[2]) < 0.0001:
-                transf = np.eye
-            else:
-                transf = np.array([[-1, 1, 1], [2, 1, 1], [-1, -2, 1]], dtype=np.float64) / 3
+                return np.eye
+            return np.array([[-1, 1, 1], [2, 1, 1], [-1, -2, 1]], dtype=np.float64) / 3
+
+        if "I" in self.get_space_group_symbol():
+            return np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]], dtype=np.float64) / 2
 
-        elif "I" in self.get_space_group_symbol():
-            transf = np.array([[-1, 1, 1], [1, -1, 1], [1, 1, -1]], dtype=np.float64) / 2
-        elif "F" in self.get_space_group_symbol():
-            transf = np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]], dtype=np.float64) / 2
-        elif "C" in self.get_space_group_symbol() or "A" in self.get_space_group_symbol():
+        if "F" in self.get_space_group_symbol():
+            return np.array([[0, 1, 1], [1, 0, 1], [1, 1, 0]], dtype=np.float64) / 2
+
+        if "C" in self.get_space_group_symbol() or "A" in self.get_space_group_symbol():
             if self.get_crystal_system() == "monoclinic":
-                transf = np.array([[1, 1, 0], [-1, 1, 0], [0, 0, 2]], dtype=np.float64) / 2
-            else:
-                transf = np.array([[1, -1, 0], [1, 1, 0], [0, 0, 2]], dtype=np.float64) / 2
-        else:
-            transf = np.eye(3)
+                return np.array([[1, 1, 0], [-1, 1, 0], [0, 0, 2]], dtype=np.float64) / 2
+            return np.array([[1, -1, 0], [1, 1, 0], [0, 0, 2]], dtype=np.float64) / 2
 
-        return transf
+        return np.eye(3)
 
     @cite_conventional_cell_algo
-    def get_primitive_standard_structure(self, international_monoclinic=True, keep_site_properties=False):
+    def get_primitive_standard_structure(
+        self,
+        international_monoclinic: bool = True,
+        keep_site_properties: bool = False,
+    ) -> Structure:
         """Get a structure with a primitive cell according to certain standards. The
         standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput
         electronic band structure calculations: Challenges and tools. Computational
@@ -522,7 +541,7 @@ def get_primitive_standard_structure(self, international_monoclinic=True, keep_s
             international_monoclinic=international_monoclinic
         )
 
-        new_sites = []
+        new_sites: list[PeriodicSite] = []
         lattice = Lattice(np.dot(transf, conv.lattice.matrix))
         for site in conv:
             new_s = PeriodicSite(
@@ -568,7 +587,11 @@ def get_primitive_standard_structure(self, international_monoclinic=True, keep_s
         return Structure.from_sites(new_sites)
 
     @cite_conventional_cell_algo
-    def get_conventional_standard_structure(self, international_monoclinic=True, keep_site_properties=False):
+    def get_conventional_standard_structure(
+        self,
+        international_monoclinic: bool = True,
+        keep_site_properties: bool = False,
+    ) -> Structure:
         """Get a structure with a conventional cell according to certain standards. The
         standards are defined in Setyawan, W., & Curtarolo, S. (2010). High-throughput
         electronic band structure calculations: Challenges and tools. Computational
@@ -603,7 +626,7 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
             key=lambda k: k["length"],
         )
 
-        if latt_type in ("orthorhombic", "cubic"):
+        if latt_type in {"orthorhombic", "cubic"}:
             # you want to keep the c axis where it is
             # to keep the C- settings
             transf = np.zeros(shape=(3, 3))
@@ -611,7 +634,7 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
                 transf[2] = [0, 0, 1]
                 a, b = sorted(lattice.abc[:2])
                 sorted_dic = sorted(
-                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in [0, 1]),
+                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in (0, 1)),
                     key=lambda k: k["length"],
                 )
                 for idx in range(2):
@@ -623,7 +646,7 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
                 transf[2] = [1, 0, 0]
                 a, b = sorted(lattice.abc[1:])
                 sorted_dic = sorted(
-                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in [1, 2]),
+                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in (1, 2)),
                     key=lambda k: k["length"],
                 )
                 for idx in range(2):
@@ -647,7 +670,8 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
                 a, c = c, a
                 transf = np.dot([[0, 0, 1], [0, 1, 0], [1, 0, 0]], transf)
             lattice = Lattice.tetragonal(a, c)
-        elif latt_type in ("hexagonal", "rhombohedral"):
+
+        elif latt_type in {"hexagonal", "rhombohedral"}:
             # for the conventional cell representation,
             # we always show the rhombohedral lattices as hexagonal
 
@@ -676,25 +700,25 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
                 transf = np.zeros(shape=(3, 3))
                 transf[2] = [0, 0, 1]
                 sorted_dic = sorted(
-                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in [0, 1]),
+                    ({"vec": lattice.matrix[i], "length": lattice.abc[i], "orig_index": i} for i in (0, 1)),
                     key=lambda k: k["length"],
                 )
                 a = sorted_dic[0]["length"]
                 b = sorted_dic[1]["length"]
                 c = lattice.abc[2]
                 new_matrix = None
-                for t in itertools.permutations(list(range(2)), 2):
+                for tp2 in itertools.permutations(list(range(2)), 2):
                     m = lattice.matrix
-                    latt2 = Lattice([m[t[0]], m[t[1]], m[2]])
+                    latt2 = Lattice([m[tp2[0]], m[tp2[1]], m[2]])
                     lengths = latt2.lengths
                     angles = latt2.angles
                     if angles[0] > 90:
                         # if the angle is > 90 we invert a and b to get
                         # an angle < 90
-                        a, b, c, alpha, beta, gamma = Lattice([-m[t[0]], -m[t[1]], m[2]]).parameters
+                        a, b, c, alpha, beta, gamma = Lattice([-m[tp2[0]], -m[tp2[1]], m[2]]).parameters
                         transf = np.zeros(shape=(3, 3))
-                        transf[0][t[0]] = -1
-                        transf[1][t[1]] = -1
+                        transf[0][tp2[0]] = -1
+                        transf[1][tp2[1]] = -1
                         transf[2][2] = 1
                         alpha = math.pi * alpha / 180
                         new_matrix = [
@@ -706,8 +730,8 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
 
                     if angles[0] < 90:
                         transf = np.zeros(shape=(3, 3))
-                        transf[0][t[0]] = 1
-                        transf[1][t[1]] = 1
+                        transf[0][tp2[0]] = 1
+                        transf[1][tp2[1]] = 1
                         transf[2][2] = 1
                         a, b, c = lengths
                         alpha = math.pi * angles[0] / 180
@@ -732,15 +756,15 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
                 # and b<c
                 new_matrix = None
 
-                for t in itertools.permutations(list(range(3)), 3):
+                for tp3 in itertools.permutations(list(range(3)), 3):
                     m = lattice.matrix
-                    a, b, c, alpha, beta, gamma = Lattice([m[t[0]], m[t[1]], m[t[2]]]).parameters
+                    a, b, c, alpha, beta, gamma = Lattice([m[tp3[0]], m[tp3[1]], m[tp3[2]]]).parameters
                     if alpha > 90 and b < c:
-                        a, b, c, alpha, beta, gamma = Lattice([-m[t[0]], -m[t[1]], m[t[2]]]).parameters
+                        a, b, c, alpha, beta, gamma = Lattice([-m[tp3[0]], -m[tp3[1]], m[tp3[2]]]).parameters
                         transf = np.zeros(shape=(3, 3))
-                        transf[0][t[0]] = -1
-                        transf[1][t[1]] = -1
-                        transf[2][t[2]] = 1
+                        transf[0][tp3[0]] = -1
+                        transf[1][tp3[1]] = -1
+                        transf[2][tp3[2]] = 1
                         alpha = math.pi * alpha / 180
                         new_matrix = [
                             [a, 0, 0],
@@ -751,9 +775,9 @@ def get_conventional_standard_structure(self, international_monoclinic=True, kee
 
                     if alpha < 90 and b < c:
                         transf = np.zeros(shape=(3, 3))
-                        transf[0][t[0]] = 1
-                        transf[1][t[1]] = 1
-                        transf[2][t[2]] = 1
+                        transf[0][tp3[0]] = 1
+                        transf[1][tp3[1]] = 1
+                        transf[2][tp3[2]] = 1
                         alpha = math.pi * alpha / 180
                         new_matrix = [
                             [a, 0, 0],
@@ -883,7 +907,7 @@ def is_all_acute_or_obtuse(matrix) -> bool:
         )
         return new_struct.get_sorted_structure()
 
-    def get_kpoint_weights(self, kpoints, atol=1e-5):
+    def get_kpoint_weights(self, kpoints: Sequence[Kpoint], atol: float = 1e-5) -> list[float]:
         """Calculate the weights for a list of kpoints.
 
         Args:
@@ -918,20 +942,20 @@ def get_kpoint_weights(self, kpoints, atol=1e-5):
         mapping = list(mapping)
         grid = (np.array(grid) + np.array(shift) * (0.5, 0.5, 0.5)) / mesh
         weights = []
-        mapped = defaultdict(int)
+        mapped: dict[tuple, int] = defaultdict(int)
         for kpt in kpoints:
             for idx, g in enumerate(grid):
                 if np.allclose(pbc_diff(kpt, g), (0, 0, 0), atol=atol):
                     mapped[tuple(g)] += 1
                     weights.append(mapping.count(mapping[idx]))
                     break
-        if (len(mapped) != len(set(mapping))) or (not all(v == 1 for v in mapped.values())):
+        if (len(mapped) != len(set(mapping))) or any(v != 1 for v in mapped.values()):
             raise ValueError("Unable to find 1:1 corresponding between input kpoints and irreducible grid!")
         return [w / sum(weights) for w in weights]
 
     def is_laue(self) -> bool:
         """Check if the point group of the structure has Laue symmetry (centrosymmetry)."""
-        laue = ("-1", "2/m", "mmm", "4/m", "4/mmm", "-3", "-3m", "6/m", "6/mmm", "m-3", "m-3m")
+        laue = {"-1", "2/m", "mmm", "4/m", "4/mmm", "-3", "-3m", "6/m", "6/mmm", "m-3", "m-3m"}
 
         return str(self.get_point_group_symbol()) in laue
 
@@ -961,7 +985,13 @@ class PointGroupAnalyzer:
 
     inversion_op = SymmOp.inversion()
 
-    def __init__(self, mol, tolerance=0.3, eigen_tolerance=0.01, matrix_tolerance=0.1):
+    def __init__(
+        self,
+        mol: Molecule,
+        tolerance: float = 0.3,
+        eigen_tolerance: float = 0.01,
+        matrix_tolerance: float = 0.1,
+    ) -> None:
         """The default settings are usually sufficient.
 
         Args:
@@ -979,10 +1009,10 @@ def __init__(self, mol, tolerance=0.3, eigen_tolerance=0.01, matrix_tolerance=0.
         self.eig_tol = eigen_tolerance
         self.mat_tol = matrix_tolerance
         self._analyze()
-        if self.sch_symbol in ["C1v", "C1h"]:
-            self.sch_symbol = "Cs"
+        if self.sch_symbol in {"C1v", "C1h"}:
+            self.sch_symbol: str = "Cs"
 
-    def _analyze(self):
+    def _analyze(self) -> None:
         if len(self.centered_mol) == 1:
             self.sch_symbol = "Kh"
         else:
@@ -993,7 +1023,7 @@ def _analyze(self):
                 wt = site.species.weight
                 for i in range(3):
                     inertia_tensor[i, i] += wt * (c[(i + 1) % 3] ** 2 + c[(i + 2) % 3] ** 2)
-                for i, j in [(0, 1), (1, 2), (0, 2)]:
+                for i, j in ((0, 1), (1, 2), (0, 2)):
                     inertia_tensor[i, j] += -wt * c[i] * c[j]
                     inertia_tensor[j, i] += -wt * c[j] * c[i]
                 total_inertia += wt * np.dot(c, c)
@@ -1010,8 +1040,8 @@ def _analyze(self):
             eig_all_same = abs(v1 - v2) < self.eig_tol and abs(v1 - v3) < self.eig_tol
             eig_all_diff = abs(v1 - v2) > self.eig_tol and abs(v1 - v3) > self.eig_tol and abs(v2 - v3) > self.eig_tol
 
-            self.rot_sym = []
-            self.symmops = [SymmOp(np.eye(4))]
+            self.rot_sym: list = []
+            self.symmops: list[SymmOp] = [SymmOp(np.eye(4))]
             if eig_zero:
                 logger.debug("Linear molecule detected")
                 self._proc_linear()
@@ -1025,14 +1055,14 @@ def _analyze(self):
                 logger.debug("Symmetric top molecule detected")
                 self._proc_sym_top()
 
-    def _proc_linear(self):
+    def _proc_linear(self) -> None:
         if self.is_valid_op(PointGroupAnalyzer.inversion_op):
             self.sch_symbol = "D*h"
             self.symmops.append(PointGroupAnalyzer.inversion_op)
         else:
             self.sch_symbol = "C*v"
 
-    def _proc_asym_top(self):
+    def _proc_asym_top(self) -> None:
         """Handles asymmetric top molecules, which cannot contain rotational symmetry
         larger than 2.
         """
@@ -1047,7 +1077,7 @@ def _proc_asym_top(self):
             logger.debug("Cyclic group detected.")
             self._proc_cyclic()
 
-    def _proc_sym_top(self):
+    def _proc_sym_top(self) -> None:
         """Handles symmetric top molecules which has one unique eigenvalue whose
         corresponding principal axis is a unique rotational axis.
 
@@ -1074,7 +1104,7 @@ def _proc_sym_top(self):
         else:
             self._proc_no_rot_sym()
 
-    def _proc_no_rot_sym(self):
+    def _proc_no_rot_sym(self) -> None:
         """Handles molecules with no rotational symmetry.
 
         Only possible point groups are C1, Cs and Ci.
@@ -1090,7 +1120,7 @@ def _proc_no_rot_sym(self):
                     self.sch_symbol = "Cs"
                     break
 
-    def _proc_cyclic(self):
+    def _proc_cyclic(self) -> None:
         """Handles cyclic group molecules."""
         main_axis, rot = max(self.rot_sym, key=lambda v: v[1])
         self.sch_symbol = f"C{rot}"
@@ -1102,7 +1132,7 @@ def _proc_cyclic(self):
         elif mirror_type == "" and self.is_valid_op(SymmOp.rotoreflection(main_axis, angle=180 / rot)):
             self.sch_symbol = f"S{2 * rot}"
 
-    def _proc_dihedral(self):
+    def _proc_dihedral(self) -> None:
         """Handles dihedral group molecules, i.e those with intersecting R2 axes and a
         main axis.
         """
@@ -1114,7 +1144,7 @@ def _proc_dihedral(self):
         elif mirror_type != "":
             self.sch_symbol += "d"
 
-    def _check_R2_axes_asym(self):
+    def _check_R2_axes_asym(self) -> None:
         """Test for 2-fold rotation along the principal axes.
 
         Used to handle asymmetric top molecules.
@@ -1125,14 +1155,14 @@ def _check_R2_axes_asym(self):
                 self.symmops.append(op)
                 self.rot_sym.append((v, 2))
 
-    def _find_mirror(self, axis):
+    def _find_mirror(self, axis: NDArray) -> Literal["h", "d", "v", ""]:
         """Looks for mirror symmetry of specified type about axis.
 
         Possible types are "h" or "vd". Horizontal (h) mirrors are perpendicular to the
         axis while vertical (v) or diagonal (d) mirrors are parallel. v mirrors has atoms
         lying on the mirror plane while d mirrors do not.
         """
-        mirror_type = ""
+        mirror_type: Literal["h", "d", "v", ""] = ""
 
         # First test whether the axis itself is the normal to a mirror plane.
         if self.is_valid_op(SymmOp.reflection(axis)):
@@ -1159,7 +1189,7 @@ def _find_mirror(self, axis):
 
         return mirror_type
 
-    def _get_smallest_set_not_on_axis(self, axis):
+    def _get_smallest_set_not_on_axis(self, axis: NDArray) -> list:
         """Get the smallest list of atoms with the same species and distance from
         origin AND does not lie on the specified axis.
 
@@ -1168,8 +1198,7 @@ def _get_smallest_set_not_on_axis(self, axis):
         """
 
         def not_on_axis(site):
-            v = np.cross(site.coords, axis)
-            return np.linalg.norm(v) > self.tol
+            return np.linalg.norm(np.cross(site.coords, axis)) > self.tol
 
         valid_sets = []
         _origin_site, dist_el_sites = cluster_sites(self.centered_mol, self.tol)
@@ -1180,7 +1209,7 @@ def not_on_axis(site):
 
         return min(valid_sets, key=len)
 
-    def _check_rot_sym(self, axis):
+    def _check_rot_sym(self, axis: NDArray) -> int:
         """Determine the rotational symmetry about supplied axis.
 
         Used only for symmetric top molecules which has possible rotational symmetry
@@ -1188,18 +1217,17 @@ def _check_rot_sym(self, axis):
         """
         min_set = self._get_smallest_set_not_on_axis(axis)
         max_sym = len(min_set)
-        for i in range(max_sym, 0, -1):
-            if max_sym % i != 0:
+        for idx in range(max_sym, 0, -1):
+            if max_sym % idx != 0:
                 continue
-            op = SymmOp.from_axis_angle_and_translation(axis, 360 / i)
-            rotvalid = self.is_valid_op(op)
-            if rotvalid:
+            op = SymmOp.from_axis_angle_and_translation(axis, 360 / idx)
+            if self.is_valid_op(op):
                 self.symmops.append(op)
-                self.rot_sym.append((axis, i))
-                return i
+                self.rot_sym.append((axis, idx))
+                return idx
         return 1
 
-    def _check_perpendicular_r2_axis(self, axis):
+    def _check_perpendicular_r2_axis(self, axis: NDArray) -> None | Literal[True]:
         """Check for R2 axes perpendicular to unique axis.
 
         For handling symmetric top molecules.
@@ -1209,14 +1237,13 @@ def _check_perpendicular_r2_axis(self, axis):
             test_axis = np.cross(s1.coords - s2.coords, axis)
             if np.linalg.norm(test_axis) > self.tol:
                 op = SymmOp.from_axis_angle_and_translation(test_axis, 180)
-                r2present = self.is_valid_op(op)
-                if r2present:
+                if self.is_valid_op(op):
                     self.symmops.append(op)
                     self.rot_sym.append((test_axis, 2))
                     return True
         return None
 
-    def _proc_sph_top(self):
+    def _proc_sph_top(self) -> None:
         """Handles Spherical Top Molecules, which belongs to the T, O or I point
         groups.
         """
@@ -1228,22 +1255,24 @@ def _proc_sph_top(self):
         if rot < 3:
             logger.debug("Accidental spherical top!")
             self._proc_sym_top()
+
         elif rot == 3:
             mirror_type = self._find_mirror(main_axis)
-            if mirror_type != "":
-                if self.is_valid_op(PointGroupAnalyzer.inversion_op):
-                    self.symmops.append(PointGroupAnalyzer.inversion_op)
-                    self.sch_symbol = "Th"
-                else:
-                    self.sch_symbol = "Td"
-            else:
+            if mirror_type == "":
                 self.sch_symbol = "T"
+            elif self.is_valid_op(PointGroupAnalyzer.inversion_op):
+                self.symmops.append(PointGroupAnalyzer.inversion_op)
+                self.sch_symbol = "Th"
+            else:
+                self.sch_symbol = "Td"
+
         elif rot == 4:
             if self.is_valid_op(PointGroupAnalyzer.inversion_op):
                 self.symmops.append(PointGroupAnalyzer.inversion_op)
                 self.sch_symbol = "Oh"
             else:
                 self.sch_symbol = "O"
+
         elif rot == 5:
             if self.is_valid_op(PointGroupAnalyzer.inversion_op):
                 self.symmops.append(PointGroupAnalyzer.inversion_op)
@@ -1251,14 +1280,14 @@ def _proc_sph_top(self):
             else:
                 self.sch_symbol = "I"
 
-    def _find_spherical_axes(self):
+    def _find_spherical_axes(self) -> None:
         """Looks for R5, R4, R3 and R2 axes in spherical top molecules.
 
         Point group T molecules have only one unique 3-fold and one unique 2-fold axis. O
         molecules have one unique 4, 3 and 2-fold axes. I molecules have a unique 5-fold
         axis.
         """
-        rot_present = defaultdict(bool)
+        rot_present: dict[int, bool] = defaultdict(bool)
         _origin_site, dist_el_sites = cluster_sites(self.centered_mol, self.tol)
         test_set = min(dist_el_sites.values(), key=len)
         coords = [s.coords for s in test_set]
@@ -1286,21 +1315,20 @@ def _find_spherical_axes(self):
             if rot_present[2] and rot_present[3] and (rot_present[4] or rot_present[5]):
                 break
 
-    def get_pointgroup(self):
+    def get_pointgroup(self) -> PointGroupOperations:
         """Get a PointGroup object for the molecule."""
         return PointGroupOperations(self.sch_symbol, self.symmops, self.mat_tol)
 
-    def get_symmetry_operations(self):
-        """Return symmetry operations as a list of SymmOp objects. Returns Cartesian coord
-        symmops.
+    def get_symmetry_operations(self) -> Sequence[SymmOp]:
+        """Get symmetry operations.
 
         Returns:
-            list[SymmOp]: symmetry operations.
+            list[SymmOp]: symmetry operations in Cartesian coord.
         """
         return generate_full_symmops(self.symmops, self.tol)
 
-    def get_rotational_symmetry_number(self):
-        """Return the rotational symmetry number."""
+    def get_rotational_symmetry_number(self) -> int:
+        """Get the rotational symmetry number."""
         symm_ops = self.get_symmetry_operations()
         symm_number = 0
         for symm in symm_ops:
@@ -1309,7 +1337,7 @@ def get_rotational_symmetry_number(self):
                 symm_number += 1
         return symm_number
 
-    def is_valid_op(self, symm_op) -> bool:
+    def is_valid_op(self, symm_op: SymmOp) -> bool:
         """Check if a particular symmetry operation is a valid symmetry operation for a
         molecule, i.e., the operation maps all atoms to another equivalent atom.
 
@@ -1323,11 +1351,11 @@ def is_valid_op(self, symm_op) -> bool:
         for site in self.centered_mol:
             coord = symm_op.operate(site.coords)
             ind = find_in_coord_list(coords, coord, self.tol)
-            if not (len(ind) == 1 and self.centered_mol[ind[0]].species == site.species):
+            if len(ind) != 1 or self.centered_mol[ind[0]].species != site.species:
                 return False
         return True
 
-    def _get_eq_sets(self):
+    def _get_eq_sets(self) -> dict[Literal["eq_sets", "sym_ops"], Any]:
         """Calculate the dictionary for mapping equivalent atoms onto each other.
 
         Returns:
@@ -1338,7 +1366,8 @@ def _get_eq_sets(self):
                     operation that maps atom i unto j.
         """
         UNIT = np.eye(3)
-        eq_sets, operations = defaultdict(set), defaultdict(dict)
+        eq_sets: dict[int, set] = defaultdict(set)
+        operations: dict[int, dict] = defaultdict(dict)
         symm_ops = [op.rotation_matrix for op in generate_full_symmops(self.symmops, self.tol)]
 
         def get_clustered_indices():
@@ -1372,7 +1401,7 @@ def get_clustered_indices():
         return {"eq_sets": eq_sets, "sym_ops": operations}
 
     @staticmethod
-    def _combine_eq_sets(equiv_sets, sym_ops):
+    def _combine_eq_sets(equiv_sets: dict, sym_ops: dict) -> dict:
         """Combines the dicts of _get_equivalent_atom_dicts into one.
 
         Args:
@@ -1433,7 +1462,7 @@ def get_equivalent_atoms(self):
         eq = self._get_eq_sets()
         return self._combine_eq_sets(eq["eq_sets"], eq["sym_ops"])
 
-    def symmetrize_molecule(self):
+    def symmetrize_molecule(self) -> dict:
         """Get a symmetrized molecule.
 
         The equivalent atoms obtained via
@@ -1468,7 +1497,12 @@ def symmetrize_molecule(self):
         return {"sym_mol": molecule, "eq_sets": eq_sets, "sym_ops": ops}
 
 
-def iterative_symmetrize(mol, max_n=10, tolerance=0.3, epsilon=1e-2):
+def iterative_symmetrize(
+    mol: Molecule,
+    max_n: int = 10,
+    tolerance: float = 0.3,
+    epsilon: float = 1e-2,
+) -> dict:
     """Get a symmetrized molecule.
 
     The equivalent atoms obtained via
@@ -1489,7 +1523,6 @@ def iterative_symmetrize(mol, max_n=10, tolerance=0.3, epsilon=1e-2):
             subsequently symmetrized structures is smaller epsilon,
             the iteration stops before max_n is reached.
 
-
     Returns:
         dict: with three possible keys:
             sym_mol: A symmetrized molecule instance.
@@ -1512,7 +1545,11 @@ def iterative_symmetrize(mol, max_n=10, tolerance=0.3, epsilon=1e-2):
     return eq
 
 
-def cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) -> tuple[Site | None, dict]:
+def cluster_sites(
+    mol: Molecule,
+    tol: float,
+    give_only_index: bool = False,
+) -> tuple[Site | None, dict]:
     """Cluster sites based on distance and species type.
 
     Args:
@@ -1547,7 +1584,10 @@ def cluster_sites(mol: Molecule, tol: float, give_only_index: bool = False) -> t
     return origin_site, clustered_sites
 
 
-def generate_full_symmops(symmops: Sequence[SymmOp], tol: float) -> Sequence[SymmOp]:
+def generate_full_symmops(
+    symmops: Sequence[SymmOp],
+    tol: float,
+) -> Sequence[SymmOp]:
     """Recursive algorithm to permute through all possible combinations of the initially
     supplied symmetry operations to arrive at a complete set of operations mapping a
     single atom to all other equivalent atoms in the point group. This assumes that the
@@ -1592,7 +1632,12 @@ def generate_full_symmops(symmops: Sequence[SymmOp], tol: float) -> Sequence[Sym
 class SpacegroupOperations(list):
     """Represents a space group, which is a collection of symmetry operations."""
 
-    def __init__(self, int_symbol, int_number, symmops):
+    def __init__(
+        self,
+        int_symbol: str,
+        int_number: int,
+        symmops: Sequence[SymmOp],
+    ) -> None:
         """
         Args:
             int_symbol (str): International symbol of the spacegroup.
@@ -1604,7 +1649,15 @@ def __init__(self, int_symbol, int_number, symmops):
         self.int_number = int_number
         super().__init__(symmops)
 
-    def are_symmetrically_equivalent(self, sites1, sites2, symm_prec=1e-3) -> bool:
+    def __str__(self) -> str:
+        return f"{self.int_symbol} ({self.int_number}) spacegroup"
+
+    def are_symmetrically_equivalent(
+        self,
+        sites1: set[PeriodicSite],
+        sites2: set[PeriodicSite],
+        symm_prec: float = 1e-3,
+    ) -> bool:
         """Given two sets of PeriodicSites, test if they are actually symmetrically
         equivalent under this space group. Useful, for example, if you want to test if
         selecting atoms 1 and 2 out of a set of 4 atoms are symmetrically the same as
@@ -1635,9 +1688,6 @@ def in_sites(site):
                 return True
         return False
 
-    def __str__(self):
-        return f"{self.int_symbol} ({self.int_number}) spacegroup"
-
 
 class PointGroupOperations(list):
     """Represents a point group, which is a sequence of symmetry operations.
@@ -1646,7 +1696,12 @@ class PointGroupOperations(list):
         sch_symbol (str): Schoenflies symbol of the point group.
     """
 
-    def __init__(self, sch_symbol, operations, tol: float = 0.1):
+    def __init__(
+        self,
+        sch_symbol: str,
+        operations: Sequence[SymmOp],
+        tol: float = 0.1,
+    ) -> None:
         """
         Args:
             sch_symbol (str): Schoenflies symbol of the point group.
@@ -1659,5 +1714,5 @@ def __init__(self, sch_symbol, operations, tol: float = 0.1):
         self.sch_symbol = sch_symbol
         super().__init__(generate_full_symmops(operations, tol))
 
-    def __repr__(self):
+    def __repr__(self) -> str:
         return self.sch_symbol
diff --git a/tests/symmetry/test_analyzer.py b/tests/symmetry/test_analyzer.py
index 84594adc2c7..41c7b72e6c1 100644
--- a/tests/symmetry/test_analyzer.py
+++ b/tests/symmetry/test_analyzer.py
@@ -1,5 +1,6 @@
 from __future__ import annotations
 
+from dataclasses import asdict
 from unittest import TestCase
 
 import numpy as np
@@ -17,6 +18,7 @@
 from pymatgen.symmetry.structure import SymmetrizedStructure
 from pymatgen.util.testing import TEST_FILES_DIR, VASP_IN_DIR, VASP_OUT_DIR, PymatgenTest
 from pytest import approx, raises
+from spglib import SpglibDataset
 
 TEST_DIR = f"{TEST_FILES_DIR}/symmetry/analyzer"
 
@@ -123,7 +125,7 @@ def test_get_point_group_operations_uniq(self):
 
     def test_get_symmetry_dataset(self):
         ds = self.sg.get_symmetry_dataset()
-        assert ds["international"] == "Pnma"
+        assert ds.international == "Pnma"
 
     def test_init_cell(self):
         # see https://github.com/materialsproject/pymatgen/pull/3179
@@ -170,12 +172,12 @@ def test_get_crystal_system(self):
         assert crystal_system == "orthorhombic"
         assert self.disordered_sg.get_crystal_system() == "tetragonal"
 
-        # orig_spg = self.sg._space_group_data["number"]
-        # self.sg._space_group_data["number"] = 0
-        # with pytest.raises(ValueError, match="Received invalid space group 0"):
-        #     self.sg.get_crystal_system()
-        #
-        # self.sg._space_group_data["number"] = orig_spg
+    def test_invalid_space_group_number(self):
+        invalid_sg = asdict(self.sg.get_symmetry_dataset())
+        invalid_sg["number"] = 0
+        self.sg._space_group_data = SpglibDataset(**invalid_sg)
+        with pytest.raises(ValueError, match="Received invalid space group 0"):
+            self.sg.get_crystal_system()
 
     def test_get_refined_structure(self):
         for pg_analyzer in self.sg.get_refined_structure().lattice.angles:

From 454aa5e2fd7902ff92ea3b52c024e29903d51ae1 Mon Sep 17 00:00:00 2001
From: Ryan Kingsbury <rkingsbury@users.noreply.github.com>
Date: Tue, 16 Jul 2024 16:27:36 -0400
Subject: [PATCH 84/95] Add electronic structure methods for Species (#3902)

* prettify periodic_table.json

* fix energy ordering of electronic structures for elements

* fix typo

* Species: implement electron configuration methods

* prettify periodic_table.json

* fix energy ordering of electronic structures for elements

* fix typo

* Species: implement electron configuration methods

* fix get_crystal_field_spin

* fix _get_number_of_d_electrons

* fix PotcarSingle test

* fix json typo

* prettify periodic_table.json for readability

* prettify periodic_table.json for readability

* pre-commit auto-fixes

* convert Electronic Structure in per table data to dict

Dict is keyed by oxidation state of the element. This work is
to prepare for implementation of Species.electronic_structure

* add ion el str to Group I and II cations

* implement Species.electronic_structure methods

* update docstrings for electronic struct methods

* pre-commit auto-fixes

* linting

* revert changes to degree symbol

* revert reordered energy levels

* complete ion electron configs

* revert reordered energy levels

* add comprehensive species test; correct json

* pre-commit auto-fixes

* add add'l oxi states relevant to aqueous media

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 src/pymatgen/core/periodic_table.json | 574 +++++++++++++++++++++-----
 src/pymatgen/core/periodic_table.py   | 104 ++++-
 tests/core/test_periodic_table.py     |  56 ++-
 3 files changed, 610 insertions(+), 124 deletions(-)

diff --git a/src/pymatgen/core/periodic_table.json b/src/pymatgen/core/periodic_table.json
index 930c7f55ec0..e0b56082370 100644
--- a/src/pymatgen/core/periodic_table.json
+++ b/src/pymatgen/core/periodic_table.json
@@ -33,7 +33,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "10070 kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].6d<sup>1</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].6d<sup>1</sup>.7s<sup>2</sup>",
+            "3": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>"
+        },
         "Ionic radii": {
             "3": 1.26
         },
@@ -191,7 +194,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "10490 kg m<sup>-3</sup>",
         "Electrical resistivity": "1.63 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>1</sup>",
+            "1": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -375,7 +381,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "2700 kg m<sup>-3</sup>",
         "Electrical resistivity": "2.7 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>1</sup>",
+            "3": "1s<sup>2</sup>.2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -465,7 +474,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>7</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>7</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>6</sup>"
+        },
         "Ionic radii": {
             "2": 1.4,
             "3": 1.115,
@@ -667,7 +679,9 @@
         "Critical temperature": "150.8 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "Liquid range": "3.5 K",
         "Max oxidation state": 0,
         "Melting point": "83.8 K",
@@ -739,7 +753,12 @@
         "Critical temperature": "1700 K",
         "Density of solid": "5727 kg m<sup>-3</sup>",
         "Electrical resistivity": "33 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>3</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>3</sup>",
+            "3": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+            "5": "[Ar].3d<sup>10</sup>",
+            "-3": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -873,7 +892,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>5</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>5</sup>",
+            "1": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>",
+            "-1": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>"
+        },
         "Ionic radii": {
             "7": 0.76
         },
@@ -1034,7 +1057,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "19300 kg m<sup>-3</sup>",
         "Electrical resistivity": "2.2 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>",
+            "3": "[Xe].4f<sup>14</sup>.5d<sup>8</sup>"
+        },
         "Ionic radii": {
             "1": 1.51,
             "3": 0.99,
@@ -1203,7 +1229,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "2460 kg m<sup>-3</sup>",
         "Electrical resistivity": "&gt; 10<sup>12</sup>10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>1</sup>",
+            "3": "1s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             3,
             -3
@@ -1301,7 +1330,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "3510 kg m<sup>-3</sup>",
         "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].6s<sup>2</sup>",
+            "2": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -1457,7 +1489,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "1848 kg m<sup>-3</sup>",
         "Electrical resistivity": "3.8 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>",
+            "2": "1s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -1553,7 +1588,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "9780 kg m<sup>-3</sup>",
         "Electrical resistivity": "130 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>3</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>3</sup>",
+            "3": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -1723,7 +1761,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "14780 kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>9</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>9</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>8</sup>"
+        },
         "Ionic radii": {
             "3": 1.1,
             "4": 0.97
@@ -1907,7 +1948,14 @@
         "Critical temperature": "586 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "&gt; 10<sup>18</sup>10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>5</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>5</sup>",
+            "-1": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
+            "1": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>",
+            "3": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
+            "5": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+            "7": "[Ar].3d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             5,
             -1
@@ -2047,7 +2095,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "2267 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 1000 - direction dependent10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>2</sup>",
+            "-4": "[He].2s<sup>2</sup>.2p<sup>6</sup>",
+            "4": "1s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -2148,7 +2200,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "1550 kg m<sup>-3</sup>",
         "Electrical resistivity": "3.4 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].4s<sup>2</sup>",
+            "2": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -2274,7 +2329,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "8650 kg m<sup>-3</sup>",
         "Electrical resistivity": "7 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+            "2": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -2430,7 +2488,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "6689 kg m<sup>-3</sup>",
         "Electrical resistivity": "74 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>1</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>1</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>1</sup>",
+            "4": "[Cd].5p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4
@@ -2609,7 +2671,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "15100 kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>10</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>10</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>9</sup>"
+        },
         "Ionic radii": {
             "3": 1.09,
             "4": 0.961
@@ -2792,7 +2857,14 @@
         "Critical temperature": "417 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "&gt; 10<sup>10</sup>10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>5</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>5</sup>",
+            "-1": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+            "1": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>",
+            "3": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
+            "5": "[Ne].3s<sup>2</sup>",
+            "7": "1s<sup>2</sup>.2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             -1
         ],
@@ -2905,7 +2977,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "13510 kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>7</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>7</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>7</sup>"
+        },
         "Ionic radii": {
             "3": 1.11,
             "4": 0.99
@@ -3084,7 +3159,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "8900 kg m<sup>-3</sup>",
         "Electrical resistivity": "6 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>7</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>7</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>7</sup>",
+            "3": "[Ar].3d<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -3251,7 +3330,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "7140 kg m<sup>-3</sup>",
         "Electrical resistivity": "12.7 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>5</sup>.4s<sup>1</sup>",
+            "2": "[Ar].3d<sup>4</sup>",
+            "3": "[Ar].3d<sup>3</sup>",
+            "6": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -3433,7 +3517,10 @@
         "Critical temperature": "1938 K",
         "Density of solid": "1879 kg m<sup>-3</sup>",
         "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].6s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Xe].6s<sup>1</sup>",
+            "1": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             1
         ],
@@ -3587,7 +3674,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "8920 kg m<sup>-3</sup>",
         "Electrical resistivity": "1.72 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>1</sup>",
+            "1": "[Ar].3d<sup>10</sup>",
+            "2": "[Ar].3d<sup>9</sup>",
+            "3": "[Ar].3d<sup>8</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -3748,7 +3840,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "8551 kg m<sup>-3</sup>",
         "Electrical resistivity": "92.6 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>10</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>10</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>9</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -3929,7 +4024,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "9066 kg m<sup>-3</sup>",
         "Electrical resistivity": "86.0 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>12</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>12</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>11</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -4076,7 +4174,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>11</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>11</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>10</sup>"
+        },
         "Liquid range": "no data K",
         "Melting point": "1133 K",
         "Mendeleev no": 38,
@@ -4236,7 +4337,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "5244 kg m<sup>-3</sup>",
         "Electrical resistivity": "90 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>7</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>7</sup>.6s<sup>2</sup>",
+            "2": "[Xe].4f<sup>7</sup>",
+            "3": "[Xe].4f<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -4417,7 +4522,10 @@
         "Critical temperature": "144 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>5</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>5</sup>",
+            "-1": "[He].2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             -1
         ],
@@ -4526,7 +4634,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "7874 kg m<sup>-3</sup>",
         "Electrical resistivity": "10 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>6</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>6</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>6</sup>",
+            "3": "[Ar].3d<sup>5</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -4703,7 +4815,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>12</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>12</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>11</sup>"
+        },
         "Liquid range": "no data K",
         "Melting point": "about 1800 K",
         "Mendeleev no": 37,
@@ -4866,7 +4981,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].7s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Rn].7s<sup>1</sup>",
+            "1": "[Hg].6p<sup>6</sup>"
+        },
         "Ionic radii": {
             "1": 1.94
         },
@@ -5020,7 +5138,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "5904 kg m<sup>-3</sup>",
         "Electrical resistivity": "about  14 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>1</sup>",
+            "3": "[Ar].3d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -5142,7 +5263,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "7901 kg m<sup>-3</sup>",
         "Electrical resistivity": "131 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>7</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>7</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>7</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -5298,7 +5422,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "5323 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 50000 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
+            "-4": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
+            "2": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+            "4": "[Ar].3d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -5416,7 +5545,11 @@
         "Critical temperature": "33 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "1s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "1s<sup>1</sup>",
+            "-1": "1s<sup>2</sup>",
+            "1": null
+        },
         "ICSD oxidation states": [
             1,
             -1
@@ -5486,7 +5619,9 @@
         "Critical temperature": "5.19 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "1s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "1s<sup>2</sup>"
+        },
         "Liquid range": "3.27 K",
         "Max oxidation state": 0,
         "Melting point": "0.95 K",
@@ -5546,7 +5681,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "13310 kg m<sup>-3</sup>",
         "Electrical resistivity": "34 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>.6s<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>"
+        },
         "ICSD oxidation states": [
             4
         ],
@@ -5715,7 +5853,11 @@
         "Critical temperature": "1750 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "96 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
+            "1": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>1</sup>",
+            "2": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2
@@ -5909,7 +6051,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "8795 kg m<sup>-3</sup>",
         "Electrical resistivity": "81.4 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>11</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>11</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -6071,7 +6216,14 @@
         "Critical temperature": "819 K",
         "Density of solid": "4940 kg m<sup>-3</sup>",
         "Electrical resistivity": "&gt; 10<sup>15</sup>10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>5</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>5</sup>",
+            "-1": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+            "1": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>",
+            "3": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
+            "5": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+            "7": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             5,
             -1
@@ -6236,7 +6388,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "7310 kg m<sup>-3</sup>",
         "Electrical resistivity": "8 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>1</sup>",
+            "3": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -6382,7 +6537,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "22650 kg m<sup>-3</sup>",
         "Electrical resistivity": "4.7 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>7</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>7</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4,
@@ -6554,7 +6713,10 @@
         "Critical temperature": "2223 K",
         "Density of solid": "856 kg m<sup>-3</sup>",
         "Electrical resistivity": "7.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].4s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ar].4s<sup>1</sup>",
+            "1": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             1
         ],
@@ -6682,7 +6844,9 @@
         "Critical temperature": "209.4 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "Liquid range": "4.14 K",
         "Max oxidation state": 0,
         "Melting point": "115.79 K",
@@ -6776,7 +6940,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "6146 kg m<sup>-3</sup>",
         "Electrical resistivity": "61.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].5d<sup>1</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].5d<sup>1</sup>.6s<sup>2</sup>",
+            "3": "[Cd].5p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -6932,7 +7099,10 @@
         "Critical temperature": "3223 K",
         "Density of solid": "535 kg m<sup>-3</sup>",
         "Electrical resistivity": "9.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>1</sup>",
+            "1": "1s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             1
         ],
@@ -7012,7 +7182,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>.7p<sup>1</sup> (tentative)",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>.7p<sup>1</sup>",
+            "3": "[Rn].5f<sup>14</sup>"
+        },
         "Liquid range": "no data K",
         "Melting point": "about 1900 K",
         "Mendeleev no": 34,
@@ -7175,7 +7348,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "9841 kg m<sup>-3</sup>",
         "Electrical resistivity": "58 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>1</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>14</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -7319,7 +7495,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>13</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>13</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>12</sup>"
+        },
         "Liquid range": "no data K",
         "Melting point": "about 1100 K",
         "Mendeleev no": 36,
@@ -7471,7 +7650,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "1738 kg m<sup>-3</sup>",
         "Electrical resistivity": "4.4 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>",
+            "2": "[He].2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -7576,7 +7758,13 @@
         "Critical temperature": "no data K",
         "Density of solid": "7470 kg m<sup>-3</sup>",
         "Electrical resistivity": "144 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>5</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>5</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>5</sup>",
+            "3": "[Ar].3d<sup>4</sup>",
+            "4": "[Ar].3d<sup>3</sup>",
+            "7": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -7796,7 +7984,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "10280 kg m<sup>-3</sup>",
         "Electrical resistivity": "5.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>5</sup>.5s<sup>1</sup>",
+            "3": "[Kr].4d<sup>3</sup>",
+            "4": "[Kr].4d<sup>2</sup>",
+            "6": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -7967,7 +8160,12 @@
         "Critical temperature": "126.2 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>3</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>3</sup>",
+            "-3": "[He].2s<sup>2</sup>.2p<sup>6</sup>",
+            "3": "1s<sup>2</sup>.2s<sup>2</sup>",
+            "5": "1s<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             1,
             3,
@@ -8079,7 +8277,10 @@
         "Critical temperature": "2573 K",
         "Density of solid": "968 kg m<sup>-3</sup>",
         "Electrical resistivity": "4.9 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>1</sup>",
+            "1": "[He].2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             1
         ],
@@ -8202,7 +8403,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "8570 kg m<sup>-3</sup>",
         "Electrical resistivity": "15.2 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>4</sup>.5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>4</sup>.5s<sup>1</sup>",
+            "5": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -8367,7 +8571,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "6800 kg m<sup>-3</sup>",
         "Electrical resistivity": "64.3 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>4</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>4</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>3</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -8524,7 +8731,9 @@
         "Critical temperature": "44.4 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>6</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "Liquid range": "2.51 K",
         "Max oxidation state": 0,
         "Melting point": "24.56 K",
@@ -8588,7 +8797,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "8908 kg m<sup>-3</sup>",
         "Electrical resistivity": "7.2 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>8</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>8</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>8</sup>",
+            "3": "[Ar].3d<sup>7</sup>"
+        },
         "ICSD oxidation states": [
             1,
             2,
@@ -8733,7 +8946,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>14</sup>.7s<sup>2</sup>",
+            "3": "[Rn].5f<sup>13</sup>"
+        },
         "Liquid range": "no data K",
         "Melting point": "about 1100 K",
         "Mendeleev no": 35,
@@ -8891,7 +9107,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "20450 kg m<sup>-3</sup>",
         "Electrical resistivity": "120 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>4</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>4</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+            "5": "[Rn].5f<sup>2</sup>"
+        },
         "Ionic radii": {
             "2": 1.24,
             "3": 1.15,
@@ -9101,7 +9320,10 @@
         "Critical temperature": "154.6 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[He].2s<sup>2</sup>.2p<sup>4</sup>",
+        "Electronic structure": {
+            "0": "[He].2s<sup>2</sup>.2p<sup>4</sup>",
+            "-2": "[He].2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             -2
         ],
@@ -9215,7 +9437,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "22610 kg m<sup>-3</sup>",
         "Electrical resistivity": "8.1 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>.6s<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>"
+        },
         "Ionic radii": {
             "4": 0.77,
             "5": 0.715,
@@ -9408,7 +9633,12 @@
         "Critical temperature": "994 K",
         "Density of solid": "1823 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 10 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>3</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>3</sup>",
+            "-3": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+            "3": "[Ne].3s<sup>2</sup>",
+            "5": "1s<sup>2</sup>.2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4,
@@ -9536,7 +9766,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "15370 kg m<sup>-3</sup>",
         "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>2</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>2</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+            "5": "[Hg].6p<sup>6</sup>"
+        },
         "Ionic radii": {
             "3": 1.16,
             "4": 1.04,
@@ -9740,7 +9973,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "11340 kg m<sup>-3</sup>",
         "Electrical resistivity": "21 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>",
+            "2": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2,
             4
@@ -9966,7 +10203,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "12023 kg m<sup>-3</sup>",
         "Electrical resistivity": "10.8 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>",
+            "2": "[Kr].4d<sup>8</sup>",
+            "4": "[Kr].4d<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             4
@@ -10122,7 +10363,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "7264 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 75 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>5</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>5</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>4</sup>"
+        },
         "Ionic radii": {
             "3": 1.11
         },
@@ -10271,7 +10515,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "9196 kg m<sup>-3</sup>",
         "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>4</sup>",
+            "-2": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>",
+            "2": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>"
+        },
         "Ionic radii": {
             "4": 1.08,
             "6": 0.81
@@ -10445,7 +10694,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "6640 kg m<sup>-3</sup>",
         "Electrical resistivity": "70 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>3</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>3</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>2</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4
@@ -10611,7 +10863,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "21090 kg m<sup>-3</sup>",
         "Electrical resistivity": "10.6 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>9</sup>.6s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>9</sup>.6s<sup>1</sup>",
+            "2": "[Xe].4f<sup>14</sup>.5d<sup>8</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>6</sup>"
+        },
         "Ionic radii": {
             "2": 0.94,
             "4": 0.765,
@@ -10775,7 +11031,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "19816 kg m<sup>-3</sup>",
         "Electrical resistivity": "150 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>6</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>6</sup>.7s<sup>2</sup>",
+            "4": "[Rn].5f<sup>4</sup>"
+        },
         "Ionic radii": {
             "3": 1.14,
             "4": 1,
@@ -10981,7 +11240,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "5000 kg m<sup>-3</sup>",
         "Electrical resistivity": "100 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].7s<sup>2</sup>",
+            "2": "[Hg].6p<sup>6</sup>"
+        },
         "Ionic radii": {
             "2": 1.62
         },
@@ -11146,7 +11408,10 @@
         "Critical temperature": "2093 K",
         "Density of solid": "1532 kg m<sup>-3</sup>",
         "Electrical resistivity": "13.3 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].5s<sup>1</sup>",
+            "1": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             1
         ],
@@ -11301,7 +11566,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "21020 kg m<sup>-3</sup>",
         "Electrical resistivity": "18 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>5</sup>.6s<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4,
@@ -11493,7 +11761,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "12450 kg m<sup>-3</sup>",
         "Electrical resistivity": "4.3 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>8</sup>.5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>8</sup>.5s<sup>1</sup>",
+            "3": "[Kr].4d<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4
@@ -11637,7 +11908,9 @@
         "Critical temperature": "377 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>6</sup>"
+        },
         "Liquid range": "9.3 K",
         "Max oxidation state": 0,
         "Melting point": "202 K",
@@ -11779,7 +12052,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "12370 kg m<sup>-3</sup>",
         "Electrical resistivity": "7.1 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>7</sup>.5s<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>7</sup>.5s<sup>1</sup>",
+            "3": "[Kr].4d<sup>5</sup>",
+            "4": "[Kr].4d<sup>4</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -11941,7 +12218,13 @@
         "Critical temperature": "1314 K",
         "Density of solid": "1960 kg m<sup>-3</sup>",
         "Electrical resistivity": "&gt; 10<sup>23</sup>10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>4</sup>",
+            "-2": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+            "2": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
+            "4": "[Ne].3s<sup>2</sup>",
+            "6": "1s<sup>2</sup>.2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             -1,
             2,
@@ -12071,7 +12354,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "6697 kg m<sup>-3</sup>",
         "Electrical resistivity": "40 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>3</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>3</sup>",
+            "-3": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+            "3": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+            "5": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             -2,
             3,
@@ -12222,7 +12510,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "2985 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 55 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>1</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>1</sup>.4s<sup>2</sup>",
+            "3": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -12328,7 +12619,13 @@
         "Critical temperature": "1766 K",
         "Density of solid": "4819 kg m<sup>-3</sup>",
         "Electrical resistivity": "high 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>4</sup>",
+            "-2": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>",
+            "2": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>2</sup>",
+            "4": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+            "6": "[Ar].3d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             -1,
             4,
@@ -12460,7 +12757,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "2330 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 100000 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ne].3s<sup>2</sup>.3p<sup>2</sup>",
+            "-4": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>",
+            "4": "1s<sup>2</sup>.2s<sup>2</sup>.2p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             -4,
             4
@@ -12563,7 +12864,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "7353 kg m<sup>-3</sup>",
         "Electrical resistivity": "94 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>6</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>6</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>5</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -12747,7 +13051,12 @@
         "Critical temperature": "no data K",
         "Density of solid": "7310 kg m<sup>-3</sup>",
         "Electrical resistivity": "11.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
+            "-4": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+            "2": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+            "4": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -12899,7 +13208,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "2630 kg m<sup>-3</sup>",
         "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].5s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].5s<sup>2</sup>",
+            "2": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -13046,7 +13358,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "16650 kg m<sup>-3</sup>",
         "Electrical resistivity": "13.5 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>3</sup>.6s<sup>2</sup>",
+            "5": "[Xe].4f<sup>14</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4,
@@ -13230,7 +13545,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "8219 kg m<sup>-3</sup>",
         "Electrical resistivity": "115 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>9</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>9</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>8</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4
@@ -13404,7 +13722,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "11500 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 22 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>5</sup>.5s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>5</sup>.5s<sup>2</sup>",
+            "4": "[Kr].4d<sup>3</sup>",
+            "7": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "Ionic radii": {
             "4": 0.785,
             "5": 0.74,
@@ -13552,7 +13874,13 @@
         "Critical temperature": "no data K",
         "Density of solid": "6240 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 10000 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>4</sup>",
+            "-2": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+            "2": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>2</sup>",
+            "4": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>",
+            "6": "[Kr].4d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             -2,
             4,
@@ -13726,7 +14054,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "11724 kg m<sup>-3</sup>",
         "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].6d<sup>2</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].6d<sup>2</sup>.7s<sup>2</sup>",
+            "4": "[Hg].6p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             4
         ],
@@ -13917,7 +14248,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "4507 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 40 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>2</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>2</sup>.4s<sup>2</sup>",
+            "4": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -14062,7 +14396,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "11850 kg m<sup>-3</sup>",
         "Electrical resistivity": "15 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>1</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>.6p<sup>1</sup>",
+            "1": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>14</sup>.5d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             1,
             3
@@ -14253,7 +14591,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "9321 kg m<sup>-3</sup>",
         "Electrical resistivity": "67.6 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>13</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>13</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>12</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -14430,7 +14771,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "19050 kg m<sup>-3</sup>",
         "Electrical resistivity": "28 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Rn].5f<sup>3</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Rn].5f<sup>3</sup>.6d<sup>1</sup>.7s<sup>2</sup>",
+            "6": "[Hg].6p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3,
             4,
@@ -14678,7 +15022,13 @@
         "Critical temperature": "no data K",
         "Density of solid": "6110 kg m<sup>-3</sup>",
         "Electrical resistivity": "20 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>3</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>3</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>3</sup>",
+            "3": "[Ar].3d<sup>2</sup>",
+            "4": "[Ar].3d<sup>1</sup>",
+            "5": "[Ne].3s<sup>2</sup>.3p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -14841,7 +15191,11 @@
         "Critical temperature": "no data K",
         "Density of solid": "19250 kg m<sup>-3</sup>",
         "Electrical resistivity": "5.4 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.5d<sup>4</sup>.6s<sup>2</sup>",
+            "4": "[Xe].4f<sup>14</sup>.5d<sup>2</sup>",
+            "6": "[Xe].4f<sup>14</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
@@ -15026,7 +15380,9 @@
         "Critical temperature": "289.7 K",
         "Density of solid": "no data kg m<sup>-3</sup>",
         "Electrical resistivity": "no data 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>10</sup>.5s<sup>2</sup>.5p<sup>6</sup>"
+        },
         "Ionic radii": {
             "8": 0.62
         },
@@ -15154,7 +15510,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "4472 kg m<sup>-3</sup>",
         "Electrical resistivity": "about 60 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>1</sup>.5s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>1</sup>.5s<sup>2</sup>",
+            "3": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             3
         ],
@@ -15288,7 +15647,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "6570 kg m<sup>-3</sup>",
         "Electrical resistivity": "25.0 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Xe].4f<sup>14</sup>.6s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Xe].4f<sup>14</sup>.6s<sup>2</sup>",
+            "3": "[Xe].4f<sup>13</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3
@@ -15468,7 +15830,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "7140 kg m<sup>-3</sup>",
         "Electrical resistivity": "6.0 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>",
+            "2": "[Ar].3d<sup>10</sup>"
+        },
         "ICSD oxidation states": [
             2
         ],
@@ -15592,7 +15957,10 @@
         "Critical temperature": "no data K",
         "Density of solid": "6511 kg m<sup>-3</sup>",
         "Electrical resistivity": "43.3 10<sup>-8</sup> &Omega; m",
-        "Electronic structure": "[Kr].4d<sup>2</sup>.5s<sup>2</sup>",
+        "Electronic structure": {
+            "0": "[Kr].4d<sup>2</sup>.5s<sup>2</sup>",
+            "4": "[Ar].3d<sup>10</sup>.4s<sup>2</sup>.4p<sup>6</sup>"
+        },
         "ICSD oxidation states": [
             2,
             3,
diff --git a/src/pymatgen/core/periodic_table.py b/src/pymatgen/core/periodic_table.py
index d1be4dd4795..ddc31e6bb1e 100644
--- a/src/pymatgen/core/periodic_table.py
+++ b/src/pymatgen/core/periodic_table.py
@@ -324,10 +324,19 @@ def electron_affinity(self) -> float:
 
     @property
     def electronic_structure(self) -> str:
-        """Electronic structure as string, with only valence electrons.
-        e.g. The electronic structure for Fe is represented as '[Ar].3d6.4s2'.
+        """Electronic structure as string, with only valence electrons. The
+        electrons are listed in order of increasing prinicpal quantum number
+         (orbital number), irrespective of the actual energy level,
+        e.g., The electronic structure for Fe is represented as '[Ar].3d6.4s2'
+        even though the 3d electrons are higher in energy than the 4s.
+
+        References:
+            Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+            Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+            June 3]. National Institute of Standards and Technology, Gaithersburg,
+            MD. DOI: https://doi.org/10.18434/T4W30F
         """
-        return re.sub("</*sup>", "", self._data["Electronic structure"])
+        return re.sub("</*sup>", "", self._data["Electronic structure"]["0"])
 
     @property
     def average_ionic_radius(self) -> FloatWithUnit:
@@ -412,10 +421,18 @@ def icsd_oxidation_states(self) -> tuple[int, ...]:
 
     @property
     def full_electronic_structure(self) -> list[tuple[int, str, int]]:
-        """Full electronic structure as tuple.
-        e.g. The electronic structure for Fe is represented as:
+        """Full electronic structure as list of tuples, in order of increasing
+        principal (n) and angular momentum (l)  quantum numbers.
+
+        For example, the electronic structure for Fe is represented as:
         [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6),
         (3, "d", 6), (4, "s", 2)].
+
+        References:
+            Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+            Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+            June 3]. National Institute of Standards and Technology, Gaithersburg,
+            MD. DOI: https://doi.org/10.18434/T4W30F
         """
         e_str = self.electronic_structure
 
@@ -433,7 +450,8 @@ def parse_orbital(orb_str):
     @property
     def valence(self) -> tuple[int | np.nan, int]:
         """Valence subshell angular moment (L) and number of valence e- (v_e),
-        obtained from full electron config.
+        obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
+        and f orbitals, respectively.
         """
         if self.group == 18:
             return np.nan, 0  # The number of valence of noble gas is 0
@@ -1076,21 +1094,79 @@ def spin(self) -> float | None:
         return self._spin
 
     @property
-    def full_electronic_structure(self) -> list[tuple[int, str, int]]:
-        """Full electronic structure as tuple. Not implemented for Species as of now."""
-        raise NotImplementedError
+    def electronic_structure(self) -> str:
+        """Electronic structure as string, with only valence electrons. The
+        electrons are listed in order of increasing prinicpal quantum number
+         (orbital number), irrespective of the actual energy level,
+        e.g., The electronic structure for Fe is represented as '[Ar].3d6.4s2'
+        even though the 3d electrons are higher in energy than the 4s.
+
+        References:
+            Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+            Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+            June 3]. National Institute of Standards and Technology, Gaithersburg,
+            MD. DOI: https://doi.org/10.18434/T4W30F
+        """
+        if self._data["Electronic structure"].get(str(self._oxi_state)) is not None:
+            return re.sub("</*sup>", "", self._data["Electronic structure"][str(self._oxi_state)])
 
+        raise ValueError(f"No electronic structure data for oxidation state {self.oxi_state}")
+
+    # NOTE - copied exactly from Element. Refactoring / inheritance may improve
+    # robustness
     @property
-    def electronic_structure(self) -> list[tuple[int, str, int]]:
-        """Electronic structure as tuple. Not implemented for Species as of now."""
-        raise NotImplementedError
+    def full_electronic_structure(self) -> list[tuple[int, str, int]]:
+        """Full electronic structure as list of tuples, in order of increasing
+        principal (n) and angular momentum (l)  quantum numbers.
+
+        For example, the electronic structure for Fe+2 is represented as:
+        [(1, "s", 2), (2, "s", 2), (2, "p", 6), (3, "s", 2), (3, "p", 6),
+        (3, "d", 6)].
+
+        References:
+            Kramida, A., Ralchenko, Yu., Reader, J., and NIST ASD Team (2023). NIST
+            Atomic Spectra Database (ver. 5.11). https://physics.nist.gov/asd [2024,
+            June 3]. National Institute of Standards and Technology, Gaithersburg,
+            MD. DOI: https://doi.org/10.18434/T4W30F
+        """
+        e_str = self.electronic_structure
+
+        def parse_orbital(orb_str):
+            if match := re.match(r"(\d+)([spdfg]+)(\d+)", orb_str):
+                return int(match[1]), match[2], int(match[3])
+            return orb_str
+
+        data = [parse_orbital(s) for s in e_str.split(".")]
+        if data[0][0] == "[":
+            sym = data[0].replace("[", "").replace("]", "")
+            data = list(Element(sym).full_electronic_structure) + data[1:]
+        return data
 
+    # NOTE - copied exactly from Element. Refactoring / inheritance may improve
+    # robustness
     @property
     def valence(self) -> tuple[int | np.nan, int]:
         """Valence subshell angular moment (L) and number of valence e- (v_e),
-        obtained from full electron config. Not implemented for Species as of now.
+        obtained from full electron config, where L=0, 1, 2, or 3 for s, p, d,
+        and f orbitals, respectively.
         """
-        raise NotImplementedError
+        if self.group == 18:
+            return np.nan, 0  # The number of valence of noble gas is 0
+
+        L_symbols = "SPDFGHIKLMNOQRTUVWXYZ"
+        valence: list[tuple[int, int]] = []
+        full_electron_config = self.full_electronic_structure
+        last_orbital = full_electron_config[-1]
+        for n, l_symbol, ne in full_electron_config:
+            idx = L_symbols.lower().index(l_symbol)
+            if ne < (2 * idx + 1) * 2 or (
+                (n, l_symbol, ne) == last_orbital and ne == (2 * idx + 1) * 2 and len(valence) == 0
+            ):  # check for full last shell (e.g. column 2)
+                valence.append((idx, ne))
+        if len(valence) > 1:
+            raise ValueError(f"{self} has ambiguous valence")
+
+        return valence[0]
 
     @property
     def ionic_radius(self) -> float | None:
diff --git a/tests/core/test_periodic_table.py b/tests/core/test_periodic_table.py
index a0ffe06fead..f92335d5266 100644
--- a/tests/core/test_periodic_table.py
+++ b/tests/core/test_periodic_table.py
@@ -600,13 +600,55 @@ def test_sort(self):
         )
         assert sp.spin == 5
 
-    def test_not_implemented(self):
-        with pytest.raises(NotImplementedError):
-            _ = Species("Fe", 2).full_electronic_structure
-        with pytest.raises(NotImplementedError):
-            _ = Species("Fe", 2).electronic_structure
-        with pytest.raises(NotImplementedError):
-            _ = Species("Fe", 2).valence
+    def test_species_electronic_structure(self):
+        assert Species("Fe", 0).electronic_structure == "[Ar].3d6.4s2"
+        assert Species("Fe", 0).full_electronic_structure == [
+            (1, "s", 2),
+            (2, "s", 2),
+            (2, "p", 6),
+            (3, "s", 2),
+            (3, "p", 6),
+            (3, "d", 6),
+            (4, "s", 2),
+        ]
+        assert Species("Fe", 0).valence == (2, 6)
+
+        assert Species("Fe", 2).electronic_structure == "[Ar].3d6"
+        assert Species("Fe", 2).full_electronic_structure == [
+            (1, "s", 2),
+            (2, "s", 2),
+            (2, "p", 6),
+            (3, "s", 2),
+            (3, "p", 6),
+            (3, "d", 6),
+        ]
+        assert Species("Fe", 2).valence == (2, 6)
+
+        assert Species("Fe", 3).electronic_structure == "[Ar].3d5"
+        assert Species("Fe", 3).full_electronic_structure == [
+            (1, "s", 2),
+            (2, "s", 2),
+            (2, "p", 6),
+            (3, "s", 2),
+            (3, "p", 6),
+            (3, "d", 5),
+        ]
+        assert Species("Fe", 3).valence == (2, 5)
+
+        assert Species("Li", 1).electronic_structure == "1s2"
+        # alkali metals, all p
+        for el in ["Na", "K", "Rb", "Cs"]:
+            assert Species(el, 1).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +1"
+        for el in ["Ca", "Mg", "Ba", "Sr"]:
+            assert Species(el, 2).electronic_structure.split(".")[-1][1::] == "p6", f"Failure for {el} +2"
+
+        for el in Element:
+            for ox in el.common_oxidation_states:
+                if str(el) == "H" and ox == 1:
+                    continue
+                n_electron_el = sum([orb[-1] for orb in el.full_electronic_structure])
+                n_electron_sp = sum([orb[-1] for orb in Species(el, ox).full_electronic_structure])
+                assert n_electron_el - n_electron_sp == ox, print(f"Failure for {el} {ox}")
 
 
 def test_get_el_sp():

From 02341828b94a001b4f3cbdae6b24eaeeb0df7d7d Mon Sep 17 00:00:00 2001
From: Rhys Goodall <rhys.goodall@outlook.com>
Date: Wed, 17 Jul 2024 10:59:37 -0400
Subject: [PATCH 85/95] Improve Keep Redundant Spaces algorithm for
 PatchedPhaseDiagram (#3900)

* fix: old algorithm to deduplicate spaces didn't find the minimum subset

* test: direct test for remove_redundant_spaces static method

* doc: clean up old comments, add details explaining why patchedphasediagram as_dict doesn't save computations due to shared memory id issue.

* pre-commit auto-fixes

* lint: spelling

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
---
 src/pymatgen/analysis/phase_diagram.py | 96 ++++++++++++++++----------
 tests/analysis/test_phase_diagram.py   | 26 ++++++-
 2 files changed, 84 insertions(+), 38 deletions(-)

diff --git a/src/pymatgen/analysis/phase_diagram.py b/src/pymatgen/analysis/phase_diagram.py
index b9d99a7ca44..6369e2369a0 100644
--- a/src/pymatgen/analysis/phase_diagram.py
+++ b/src/pymatgen/analysis/phase_diagram.py
@@ -903,7 +903,6 @@ def get_decomp_and_phase_separation_energy(
             }
 
             # NOTE calling PhaseDiagram is only reasonable if the composition has fewer than 5 elements
-            # TODO can we call PatchedPhaseDiagram here?
             inner_hull = PhaseDiagram(reduced_space)
 
             competing_entries = inner_hull.stable_entries | {*self._get_stable_entries_in_space(entry_elems)}
@@ -1036,8 +1035,6 @@ def get_critical_compositions(self, comp1, comp2):
         if np.all(c1 == c2):
             return [comp1.copy(), comp2.copy()]
 
-        # NOTE made into method to facilitate inheritance of this method
-        # in PatchedPhaseDiagram if approximate solution can be found.
         intersections = self._get_simplex_intersections(c1, c2)
 
         # find position along line
@@ -1619,29 +1616,21 @@ def __init__(
         # Add the elemental references
         inds.extend([min_entries.index(el) for el in el_refs.values()])
 
-        self.qhull_entries = tuple(min_entries[idx] for idx in inds)
+        qhull_entries = tuple(min_entries[idx] for idx in inds)
         # make qhull spaces frozensets since they become keys to self.pds dict and frozensets are hashable
         # prevent repeating elements in chemical space and avoid the ordering problem (i.e. Fe-O == O-Fe automatically)
-        self._qhull_spaces = tuple(frozenset(entry.elements) for entry in self.qhull_entries)
+        qhull_spaces = tuple(frozenset(entry.elements) for entry in qhull_entries)
 
         # Get all unique chemical spaces
-        spaces = {s for s in self._qhull_spaces if len(s) > 1}
+        spaces = {s for s in qhull_spaces if len(s) > 1}
 
         # Remove redundant chemical spaces
-        if not keep_all_spaces and len(spaces) > 1:
-            max_size = max(len(s) for s in spaces)
-
-            systems = set()
-            # NOTE reduce the number of comparisons by only comparing to larger sets
-            for idx in range(2, max_size + 1):
-                test = (s for s in spaces if len(s) == idx)
-                refer = (s for s in spaces if len(s) > idx)
-                systems |= {t for t in test if not any(t.issubset(r) for r in refer)}
-
-            spaces = systems
+        spaces = self.remove_redundant_spaces(spaces, keep_all_spaces)
 
         # TODO comprhys: refactor to have self._compute method to allow serialization
-        self.spaces = sorted(spaces, key=len, reverse=False)  # Calculate pds for smaller dimension spaces first
+        self.spaces = sorted(spaces, key=len, reverse=True)  # Calculate pds for smaller dimension spaces last
+        self.qhull_entries = qhull_entries
+        self._qhull_spaces = qhull_spaces
         self.pds = dict(self._get_pd_patch_for_space(s) for s in tqdm(self.spaces, disable=not verbose))
         self.all_entries = all_entries
         self.el_refs = el_refs
@@ -1675,7 +1664,19 @@ def __contains__(self, item: frozenset[Element]) -> bool:
         return item in self.pds
 
     def as_dict(self) -> dict[str, Any]:
-        """
+        """Write the entries and elements used to construct the PatchedPhaseDiagram
+        to a dictionary.
+
+        NOTE unlike PhaseDiagram the computation involved in constructing the
+        PatchedPhaseDiagram is not saved on serialisation. This is done because
+        hierarchically calling the `PhaseDiagram.as_dict()` method would break the
+        link in memory between entries in overlapping patches leading to a
+        ballooning of the amount of memory used.
+
+        NOTE For memory efficiency the best way to store patched phase diagrams is
+        via pickling. As this allows all the entries in overlapping patches to share
+        the same id in memory when unpickling.
+
         Returns:
             dict[str, Any]: MSONable dictionary representation of PatchedPhaseDiagram.
         """
@@ -1688,7 +1689,18 @@ def as_dict(self) -> dict[str, Any]:
 
     @classmethod
     def from_dict(cls, dct: dict) -> Self:
-        """
+        """Reconstruct PatchedPhaseDiagram from dictionary serialisation.
+
+        NOTE unlike PhaseDiagram the computation involved in constructing the
+        PatchedPhaseDiagram is not saved on serialisation. This is done because
+        hierarchically calling the `PhaseDiagram.as_dict()` method would break the
+        link in memory between entries in overlapping patches leading to a
+        ballooning of the amount of memory used.
+
+        NOTE For memory efficiency the best way to store patched phase diagrams is
+        via pickling. As this allows all the entries in overlapping patches to share
+        the same id in memory when unpickling.
+
         Args:
             dct (dict): dictionary representation of PatchedPhaseDiagram.
 
@@ -1699,9 +1711,23 @@ def from_dict(cls, dct: dict) -> Self:
         elements = [Element.from_dict(elem) for elem in dct["elements"]]
         return cls(entries, elements)
 
+    @staticmethod
+    def remove_redundant_spaces(spaces, keep_all_spaces=False):
+        if keep_all_spaces or len(spaces) <= 1:
+            return spaces
+
+        # Sort spaces by size in descending order and pre-compute lengths
+        sorted_spaces = sorted(spaces, key=len, reverse=True)
+
+        result = []
+        for i, space_i in enumerate(sorted_spaces):
+            if not any(space_i.issubset(larger_space) for larger_space in sorted_spaces[:i]):
+                result.append(space_i)
+
+        return result
+
     # NOTE following methods are inherited unchanged from PhaseDiagram:
     # __repr__,
-    # as_dict,
     # all_entries_hulldata,
     # unstable_entries,
     # stable_entries,
@@ -1771,8 +1797,6 @@ def get_equilibrium_reaction_energy(self, entry: Entry) -> float:
         """
         return self.get_phase_separation_energy(entry, stable_only=True)
 
-    # NOTE the following functions are not implemented for PatchedPhaseDiagram
-
     def get_decomp_and_e_above_hull(
         self,
         entry: PDEntry,
@@ -1787,6 +1811,20 @@ def get_decomp_and_e_above_hull(
             entry=entry, allow_negative=allow_negative, check_stable=check_stable, on_error=on_error
         )
 
+    def _get_pd_patch_for_space(self, space: frozenset[Element]) -> tuple[frozenset[Element], PhaseDiagram]:
+        """
+        Args:
+            space (frozenset[Element]): chemical space of the form A-B-X.
+
+        Returns:
+            space, PhaseDiagram for the given chemical space
+        """
+        space_entries = [e for e, s in zip(self.qhull_entries, self._qhull_spaces) if space.issuperset(s)]
+
+        return space, PhaseDiagram(space_entries)
+
+    # NOTE the following functions are not implemented for PatchedPhaseDiagram
+
     def _get_facet_and_simplex(self):
         """Not Implemented - See PhaseDiagram."""
         raise NotImplementedError("_get_facet_and_simplex() not implemented for PatchedPhaseDiagram")
@@ -1835,18 +1873,6 @@ def get_chempot_range_stability_phase(self):
         """Not Implemented - See PhaseDiagram."""
         raise NotImplementedError("get_chempot_range_stability_phase() not implemented for PatchedPhaseDiagram")
 
-    def _get_pd_patch_for_space(self, space: frozenset[Element]) -> tuple[frozenset[Element], PhaseDiagram]:
-        """
-        Args:
-            space (frozenset[Element]): chemical space of the form A-B-X.
-
-        Returns:
-            space, PhaseDiagram for the given chemical space
-        """
-        space_entries = [e for e, s in zip(self.qhull_entries, self._qhull_spaces) if space.issuperset(s)]
-
-        return space, PhaseDiagram(space_entries)
-
 
 class ReactionDiagram:
     """
diff --git a/tests/analysis/test_phase_diagram.py b/tests/analysis/test_phase_diagram.py
index e05464d774d..997a7cd0bac 100644
--- a/tests/analysis/test_phase_diagram.py
+++ b/tests/analysis/test_phase_diagram.py
@@ -3,6 +3,7 @@
 import collections
 import unittest
 import unittest.mock
+from itertools import combinations
 from numbers import Number
 from unittest import TestCase
 
@@ -709,6 +710,7 @@ def setUp(self):
 
         self.pd = PhaseDiagram(entries=self.entries)
         self.ppd = PatchedPhaseDiagram(entries=self.entries)
+        self.ppd_all = PatchedPhaseDiagram(entries=self.entries, keep_all_spaces=True)
 
         # novel entries not in any of the patches
         self.novel_comps = [Composition("H5C2OP"), Composition("V2PH4C")]
@@ -756,7 +758,11 @@ def test_dimensionality(self):
 
         # test dims of sub PDs
         dim_counts = collections.Counter(pd.dim for pd in self.ppd.pds.values())
-        assert dim_counts == {3: 7, 2: 6, 4: 2}
+        assert dim_counts == {4: 2, 3: 2}
+
+        # test dims of sub PDs
+        dim_counts = collections.Counter(pd.dim for pd in self.ppd_all.pds.values())
+        assert dim_counts == {2: 8, 3: 7, 4: 2}
 
     def test_get_hull_energy(self):
         for comp in self.novel_comps:
@@ -772,7 +778,7 @@ def test_get_decomp_and_e_above_hull(self):
             assert np.isclose(e_above_hull_pd, e_above_hull_ppd)
 
     def test_repr(self):
-        assert repr(self.ppd) == str(self.ppd) == "PatchedPhaseDiagram covering 15 sub-spaces"
+        assert repr(self.ppd) == str(self.ppd) == "PatchedPhaseDiagram covering 4 sub-spaces"
 
     def test_as_from_dict(self):
         ppd_dict = self.ppd.as_dict()
@@ -810,7 +816,8 @@ def test_getitem(self):
         pd = self.ppd[chem_space]
         assert isinstance(pd, PhaseDiagram)
         assert chem_space in pd._qhull_spaces
-        assert str(pd) == "V-C phase diagram\n4 stable phases: \nC, V, V6C5, V2C"
+        assert len(str(pd)) == 186
+        assert str(pd).startswith("V-H-C-O phase diagram\n25 stable phases:")
 
         with pytest.raises(KeyError, match="frozenset"):
             self.ppd[frozenset(map(Element, "HBCNOFPS"))]
@@ -830,6 +837,19 @@ def test_setitem_and_delitem(self):
         assert self.ppd[unlikely_chem_space] == self.pd
         del self.ppd[unlikely_chem_space]  # test __delitem__() and restore original state
 
+    def test_remove_redundant_spaces(self):
+        spaces = tuple(frozenset(entry.elements) for entry in self.ppd.qhull_entries)
+        # NOTE this is 5 not 4 as "He" is a non redundant space that gets dropped for other reasons
+        assert len(self.ppd.remove_redundant_spaces(spaces)) == 5
+
+        test = (
+            list(combinations(range(1, 7), 4))
+            + list(combinations(range(1, 10), 2))
+            + list(combinations([1, 4, 7, 9, 2], 5))
+        )
+        test = [frozenset(t) for t in test]
+        assert len(self.ppd.remove_redundant_spaces(test)) == 30
+
 
 class TestReactionDiagram(TestCase):
     def setUp(self):

From 9f539e8a735cf427aed983781d4ac05cd6a3baba Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Thu, 18 Jul 2024 10:16:33 +0200
Subject: [PATCH 86/95] Added magmoms reading from nc files with Abinit.

---
 src/pymatgen/io/abinit/netcdf.py              |  21 ++++++++++++++++++
 .../io/abinit/Fe_magmoms_noncollinear_GSR.nc  | Bin 0 -> 10099030 bytes
 2 files changed, 21 insertions(+)
 create mode 100644 tests/files/io/abinit/Fe_magmoms_noncollinear_GSR.nc

diff --git a/src/pymatgen/io/abinit/netcdf.py b/src/pymatgen/io/abinit/netcdf.py
index 8c7538e46c8..dac91a9dcfa 100644
--- a/src/pymatgen/io/abinit/netcdf.py
+++ b/src/pymatgen/io/abinit/netcdf.py
@@ -15,6 +15,7 @@
 from pymatgen.core.structure import Structure
 from pymatgen.core.units import ArrayWithUnit
 from pymatgen.core.xcfunc import XcFunc
+from pymatgen.electronic_structure.core import Magmom
 
 if TYPE_CHECKING:
     from typing_extensions import Self
@@ -315,6 +316,23 @@ def structure_from_ncdata(ncdata, site_properties=None, cls=Structure):
     # type_atom[:natom] --> index Between 1 and number of atom species
     type_atom = ncdata.read_value("atom_species")
 
+    try:
+        intgden = ncdata.read_value("intgden")
+        nspden = intgden.shape[1]
+    except NetcdfReaderError:
+        intgden = None
+        nspden = None
+
+    if intgden is not None:
+        if nspden == 2:
+            magmoms = Magmom(intgden[:, 1] - intgden[:, 0])
+        elif nspden == 4:
+            magmoms = [Magmom([intg_at[1], intg_at[2], intg_at[3]]) for intg_at in intgden]
+        else:
+            magmoms = None
+    else:
+        magmoms = None
+
     # Fortran to C index and float --> int conversion.
     species = n_atom * [None]
     for atom in range(n_atom):
@@ -326,6 +344,9 @@ def structure_from_ncdata(ncdata, site_properties=None, cls=Structure):
         for prop in site_properties:
             dct[prop] = ncdata.read_value(prop)
 
+    if magmoms is not None and "magmom" not in dct:
+        dct["magmom"] = magmoms
+
     structure = cls(lattice, species, red_coords, site_properties=dct)
 
     # Quick and dirty hack.
diff --git a/tests/files/io/abinit/Fe_magmoms_noncollinear_GSR.nc b/tests/files/io/abinit/Fe_magmoms_noncollinear_GSR.nc
new file mode 100644
index 0000000000000000000000000000000000000000..9608d72cb35399d3c0749bc805eca55cdb55ef52
GIT binary patch
literal 10099030
zcmeF%Ym6L6fdJr|o!R)2wPT0)ZQ_aT5Ss&g*9jpIFn+98HYB#?wGMRT*sSf@>>zsv
zc4ut|kPIlG<OE7|1PCuF3Iq}!7w$)XfIvjYg$smJAn@am_;Etv6*wIa0a74>>PM{&
z8_V8c3l_ezJ=N7y-Ch0Fqq}N++s^)hd2^S~?V3G1r11MP{Nu6@=DT{!FE+pHb5HHr
z*}t!A-bAHqb-uIuK>6K`ONxzOl=0G~MS5;msAO9U7G$4a?8-hvcx4fVp8V9+&=Y2d
zS_mV}!;PVl_Sli(PIykta#8%39kFBo;6Q!%aI5{siQ!gfxMx?0C#{A{@;|2@HFUHw
zHr{Nv!ovEh?1VAY!;;xy$%(ktRf!?rmmOY&E3X{f(z7MI%48w7w_8UWtxi14cwUHA
zF=tkY(N5<LFWtED*s)_98lCZx4ULJ7S$T`%j&JO#hj@-^=q_&MVEa%bKm3C7@T~`$
zt!Ag^1tFHJ8t*K>;o*GeWT~@z&Z;51Twm{oz71Dx=nL5i%CP*iPjnX*5Gs{RvYpvI
zm8SVo*}m!}+3hX7Y^p$aUK!OnvoFqaR4e(#;t{Fp7p=_Es@0I1z@NrF|BzoH7Ai0Q
z_UpC|4(7L+Rc}_1{$1Da*gd#w&+ehY?OU(gQP%scYIayOETWK|CL^C8Yd%)f(C$X(
z;GvPL`kP0Zhr)tboK$z|-eSH#3BA9c|J0uCJ71N`e8FkUTr|A{uXs~_hQV~6;u0}+
z&qH5cke#XLpNeKx*5K}~*YC)0ZA;9Pm1F;CbG#n^4%b_a&i4L+`l05LMk{M>^#c=~
zdaK<z`PI?kvF7lB!;KB~6gGt?zj@>4b5VQ6{oHcH2V$8*_}Bb1gyc{=t;4gdyRVi|
z&#Lb7em1`>;wjO>&u;nAz~JDHuz7j0x2rpZ-)61kx3l6$B{uq}vSTZALio*vaic4K
z{3_-NzlwW8<(?2;H!p7d^1*A@$0&xsTn+9m3J_9!=KfdI;L6cwuEAO7x(44{4k6E~
z2J;^H3^lmoLoeGluyfb8kVgJYVRJd^f8pAqv)%QRyK<bDbrrXI-})kc*VZC_&8y4!
zGe!KfJKnryWbxzYy)Lim4NHDE&^+(gsb3i`e%<m<p3m!S>diy=_3Uf2$E84k009C7
z2oT5w@|W<_P!toAYfhO?mQ%GjJ1fH3zRuqG+TtDVJWfc??+oqA=}k)upZo8->w$A+
zI6vI|wZd>;S!HQbx8U4O3I3`Ki>c+u`)*ipt_-VT?w1S0I7Q4uGVJ~vHOwZ(A$;b6
zk1m{Qn0kJS&)k>O(oiRxX2+0LNs{6@TpBvREwOKUy*ZmA-#f8!XsTg80gm6M`0Ndj
zmxggYD-ScyaMSb*vz43UkN)2+h2g17l#|brQsT^p#S+Q?3_bHR<@Aev&vKFL=|5+Q
zB(L9RSR%Ro@`slV?Ay6FWH4PJTOut(T2_6sT)axFU|~y{p<G7^Wt>*o)A6T^V{c8(
zw0!E<W4!pWLa`Qp*t_Vzw(Z~9A6Kbkz6;}bht}=vPT!`h-0}2t-<IdPAj@@8p6kw^
z7b`j4A?14Ko`+Ws?Ck&J1)#@oJMl;*jTvFq!S<0i9Bv%{_j3HH)Y3pSZ~W#X2ik{+
z4mVmibw=A|`>51X>6aWF9UdD#*lCOnjd#YHt((f6eZ^=ODz((4E^SR5IS{k8M}`g#
zk98X3&EeM2q2^fQV6lW>s#j{MR4Y#&FxEIUaj<bHW-k|V$NLu+w3S+Up|J2|_M`Ef
z?XmG&FHU*NMiZ*-R^#j0;(ZL2T2|XxsCJIE7c45aE44HTbazI_8jbyn)BbXd2(^*+
z#Mm8|rrmRkjkvpcwDIliH;5Q2wQMOg3)S)F@uim)+m%{c9Pb`)#Gfv1Se^D~E2LTI
zZZvNi?cBYlNL6a7t=3x2R^y4aX?I#bs&*Q!b<azCQ?u<JX~o()d_}Rp_#7CFZ7GbF
zwU%xr#VKbkE{z@!^_VQG|5M*8T3lRj&qIpufA^Pux^4e;1EG8PhIq<*<IS!JtrHhk
z!^6>ZML6-p&(8{vM(0bz_dorgbMh77P2oMaesxahjdgNGc=bDX&kc)WMfZkZ@4c)i
z^u@ER3i}p5GC#Z^R>ZRK{x|<(ez-l}{_5~AuU~ah_+`wyHoWD|;fuqa@e)hJ!`I!n
zC=A8AS`i-q-~V0|?u);&tO$Fbymd)v$ELA1Y;JsRd3Z-GSv`F7p}i}^SK`es4g1IM
zUK#!^R>QjRrL~u@3g3;bb5(fX7dop#HRfFw)?ahu>hPU-;Y-8F4~Eu+T`})vVdQrw
z)`X{{!Qyb+-cPIz-;IrKS@_2L*S)xu`TL9V`cM5T{;ClLmY2;YZf=bK>L-V|Ju&(G
z$%#t1IVSri-&n#Y^8->p4&RB%wI_c~E7((C4bO>9bMfR4VPSntE)A0nd238A38_zp
z*W}667ehNgHg&@Aj{Mlv_rgc=Wa@I^!Ti|N)xy{FV^bds-^(+XgHXKv*nn4ta=eK*
zm$&C~pb24bOkNRx11-a`m|UHU<vTtQlk4L>mEk|~%;m4MA^bQd*QUoy2=iit-4NSe
z8Lo}V)e*i7{~VLOu^*J--7&c&ma7aOi^-MYxheTjo-7Blcnf)VEC;aoQ*NHDr_2+1
z@+WWo{}+~froMm09C=9b*}gmU-d>C{Gj=|D)%4!JipIKh-U}a{YM44fiqCAA<^dlr
z`#@@CGwvPsMblHv`uMiTD%VdnOoLL2&umz{!>;+>3~z^5PfxHI7QgmH<Nm3JX}C@C
znGI7re57oLY1El<?eN9ZQ_P+w!|kVUo@$t0BvX9$hEJ4+^?W=%`CkTR%$)w3=^18^
z;2#`#aOqUT5@PZJfA)s8@+DyHOf`JT^bE82maD(A@3E<d>1`;*XK%Q!JY?MrHSFu1
zo?-T~ckh-p&!1{IC%*1wA;o8JxHq-K^0jD&jfb1Ap5}8odqeJed;iM|!&BFm-g-;%
zu9@O98y3&yZ)`69kIH#`KP)cPD4%wtc~yt$wViw_FgbZB&k&=VdS83@$&@Vu1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAn*tF=pHv}APm6pE^<L6
zBoqkYCrQsCh(HmFD7b@J786<E8O!4!mWm@#ats<eM8y#(0t!%a20B7ABPT~ddfM-M
zHTFD1fB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAVA=M71)3DaBueHX8!$4v)StN@BMkTo(F4f=nu#GWfMN!JsZudYk7C&Y?sEN4F{ig
z-<*!;)%CpI=oYW*aM(R<hB`j4)3_L$^znYlHga}#N)}`6(w_&VxRHy^i$$IKX4y7r
zcdvw-<%?6ej9ni?6UKD!=>6$>UX@F(PuYt;wkOToZ>71FkJ_4=)VCoH^>pHw@1?$-
z>vMPbSEtLzrMQ!eopa}{x~>_ARUP|gSd489>G6-!Z{@xUed^!+EaUAwUR%azuTnU9
zj<3JUZs#w1_W@@|RVWO6QVAh+0trO8A#_8?h7gKCdMJi~Bv=q!HoJF|C7a!4?@dEg
zR4ngVKm;sLvEs8JBBH1d5eo`Fo|UKA0eb^K8@4CkIWu!M%MA+~vO&Y|KQK9a&a^ZC
zIp@roa_>#k!V>k4dYCrh-ZX7;Ic;25ZDmJ$eN}UJZ^w#P{<fH$PdokO1!oT5am=t`
z`SBP&Y}l}iFWEPrlEM*VvSC>kk7@|AQQO5}#G&!;Y|L(XWZ2E~i$jqX89yl-877Yy
zo;@_cFm7&KenhrMHZF`=^O9=4wXJ>T{O<1FwvMh?QnFpfWcgaMtdhli<y#C3r7#xJ
zaf@SoM7DFbOI*!@Q%+mBWa%lVFKJ$U%F<<7JUqLEF&_A^vPWD?T-))tmtNuTJ$8Tg
z3s0Ya^3(fv?a+`Ihuw-@9M>7M9k)0=Zt={8ix!@_aLN3I#TI9U3KX~4)>3b&RqGo!
z-PW<X+Eok3Ivev?`;}@^zSZ#0=XSo}voS~G76$#W<(<O51l{H(^UvswMW`O?LVkGm
z4>O1DXKSmyaZ4x6nA(-Ao-lLTG1Ho+u54>R>V&3gO*5u7O?>uOt}PDyG5rqwgmQ~1
z9I;2V-gWYReTQMMG1*=(3UiGb9;b}hewVPXBeEN-Z_1Z^XSsYj`lALu`cI9sj>twA
zyE1?A+@(wNU5IvZ7d9TqrSs=5UYLzLyEx9HiUpR;J#Aq=|D1CEWh*;smGFN{CG7J2
z1&b<u-j(HR>XokU`o>9XTY5WMmUmXCRmx$;%xql9(D2-LTwz-j#|0g$JK7#z5W@zG
z_U{wJvNf9;rox%R!5NOpmhbiEu;wiLUH)&DCBw1Xh+(B^^9+lV#BQ(tz>J|X+&)`2
zp)ed?;wQr$o}`AM`3b|QhyHeJ{>S6{=lr&MXs9YjS1MCNby!xd)hm^b-tMl-y!rDh
z;XKvS+1b%riD$LLd%8PA)w!_RR%x&H_I9ssSrIB*nAqAK=IN@o^j2EB+Cp9HI=nAs
z?AWey{o$`#Pgp}!*vgDB#x=Ion<~@8e>3xn*tI+?-c)ItQO+6X+BoNo#yMw%IpcCG
zs`Yj4t7cRV4{PqK)vG-rwJG0PJZ&GDuOn=_t=bj-4qGZVd}Oh@vH3=itjx%>P^{|6
zu&S|B>fN1dduvBlLW9|Mc+>RA6DH?t36nQYogSvn3^@)P4l~afJ0)+5T3fm*%d3@I
zwc1swcUM+cJA3kmXkAOKXpCCx9c#l`uB|e8?AR%lWh<+d)|D+?E2_0hcY9bOZoAUb
zTdmYrR>QyDU7Z`^dfHpocK23#x_j#_%R4$d>Kmp-tGJ&b|6#w2{S1Hi?dQz?`#JMr
z`#EzXS(rT@mvX})R+%v^?%4D`$D@j4QEVVY;yfkgQ6UnKVjObLqrzrVzGn4bE=2k*
zH!Ca?m+V_^R=?#!dF<Pt@OQt(j;_=$=&c`e%(Ur;_WLWWCg1kaaUEl)j2*kGr{3LD
zuY_YB%XOuU&J3}oE4$ZpwpG@3_pYjh!?CW~**P^oI2$^uA-%P`E1W=ARJ&TMm7d=2
zaH3dU8(VD+XOX7q)20_kx-w(d*s(n=>tb@-ipq>QAw+9E;Ychmb}6q-<yomc9JJ7*
zsfTWIrDsiVPj@XI=Xgwy3qiF~T_1Y1^?0l|)}^tz%f^4E^j2$YI_tGq3_{7Ou5W3r
zhZR&WSkuxO)8fJpt9q4kfvKCUsZ#4MDs;$fM?GwEO;4!5D=MqkgvuXF?V6sRuyC!~
zHg;@xYindYdTd$bV}_bi*_g7R+TPLC5xcN?u?<;R6<UeVqpqyz?PwcY=~@xo!-0(d
z#RGBLn%0#ev)y5vExomH20lF^JQB~ea1b|Ldwzj1Hnbbvt3w^HZ|G?WM`fc?*g{_W
z^68;B5UbLLo@%9OYTya8cGRX;7FEZt?+x|tVMDpxs_KSND%vU?U2Pq$p>`HaMcK~o
z5bw8}MMlCp!jbR)&y>o#j?T`oN1dJB>!#)hH(VX{bcPl-WTv<V$oIF}5+veU8jns`
zXUI*t%!-b+@xa6!oVjqpS@Rbz2y&^19M@P#gjS%m7<*yYn%2&|cs>H(nsBTtt)aY+
zZHfPeO&xhy=o^mh?dk1Uor4@ceOjp8>7V|2i)npR8z<yT#HnM)R(g7x+d6u~ky%;U
z|A>{{tE)$>Sl%19+;zm#?)Lh+(5M{|8n2L(BUY?#sn@IBN5ra8JK~I5Ppvr=h2|o<
ze^^tkx~8qWR@wiI{ExQo^ShfvEo<&sUX53iU2QGBZAUDsPFugaGtAwwzO~X63&WJk
zDdF0$7U9;^LfhFMj%U5v+ZF1`8S@tA`u$qaz6u!%+<^xkKX2hlr!1)~Tex&t^C?Rf
zoql3WtUNcIA=mVroBv&1A1i(AKUPkt6gyJP)85fptrhd+e>T^<^IfT&kWUYd>#;MZ
zwJh%rWwE=nE1ocGVGYOT(U#@$@0ru4=ds>uXNZMbR+(C9?`#X#iTOq136;Y`rRr#1
z)7ibI_OxQ7JuSU0oy{Fx?cK$e^Goi~YPH7oh2}fYeRX}kx24}qEo<s4yTkeAgvzt0
zRZi;ey0DthSC;;me#YEq<w<STT5BkZdC5<^5&H$PgAnr8zZWpIa?(k2r^Y3x<%^bm
ziN2mdrQTa@sfUZ8&=W5j-55Ts#hMx_Pbf8Q9qnPwamH|v!_`eVj>S2<T<_9qsF<;z
zvi8_1Gn?|`xnR*5%gUu=U8%LKuEw0?)gyFJ;?>yHymOLI38i9vYgcFxPMBUfq^;WC
z657>6`*IzYuXl%TPo>%wP6Hc?#X{z5wel2Q38#k*m2mbAm)fDZtgnkF`Or<Ow6=7H
zgHv45N7(Loc8^D(Qd!a+T9cLC>#AYdjjhVk`HMn*-gvqRP1Xf#I>MZ_(0WV@ZP}X8
z+=u+Eh^q>fB{UhS1JS*_-V%yXIE@9eawBopyg3e;U)$2TCNKMW&m?x04(aM%S9Fjn
zM^5kC-MO8$P$I+iQNPA6>}!Otw1+-kxNO>Z2>b0|-uOKH@b%yS;L#n9+l7_3?oiC*
z<yU^Xjpy1jv-zPeI$Zh8)yg3YmL7TNw94G}P+2SW*kTkdUp&^a0k5X&T=c_Y?`35u
zLd)|$R&PhJIHV&Sh_<%kgcQz+<?0V_I&^Be)!0Fegx$+))!wyXkuX=@IjeQ7=;~+>
zt$tTHtA?`D8LG&d6)W?sFR#X|ge&d#c$N-Jhs`WlI-?TK>I;_6EDKHn8FSgcafxT3
zkd#Ej0S<S3LYFSg)ZH78a7YPFVsF@Nt<t`xH=ouKN<`=^tjJ4JvHH-L>B#GJDAjRS
zj$gQBLH}0j@%8;JMSuVS0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB=F10w>KseetlEuuGAe{~i7u
zQ$(}t4=Mf_UdB`UD|agrMhuWXvLQXKe^f*I;_tsPPZ>Qx`gRTJ3wA9MQa)0c*0cQp
z^N$@MeTRnhw4QMTr0>{}p7OI(L;7FlT$rcqJV1KM-RGR<FL$pmJ*~gw?n^&mUa|h&
z8`hulzehuQTL1U~()VmgUsfjU)sTMiw~OO7VSx0B4e2TWdpD$~_3YD-KIVJH`X>#L
z{*;FFw4Qw%($jkO8z8;Xke=2vxgkBRXa9!uH2;)_^pDOij>`cJ>1jO&4v>COLwZ{O
z!42tYJ!Q4*D-UV@LmTE#`8lj1y{W8-Pi;s~>zUe+e%B9+<8pXI`ei>T(x(lOe#8Lj
z(+5azYDiDzXGTMM+U}79q|Y26{iufY3HKKHpVg3_)_?Q>>BkI^er!W}az3shJvl$E
zAwBKy@dKovFhKf=1EkL$AbrjN>2n*>U-{d@XWjtm^BdAr{ueZ)|NW1}dKM0lzNjHR
zt>>hM^wjR1+>oA**C_*}pW2Xq$)Ah-JiQ@3wUdh*(*JPboAQ*?8q%{D7U@eG(o;T9
zA0YjVhV)cUp3#t=)^p|n=}Q~ZyUP>uvWE1up0fr>f93$`&l({8*$wF_|IcYiPv@hv
z2S|TzLwY*zoYRn=)^lz{dYb=v1Ee=Mq^IM1-T>(>4e4pS%Nx?udRiOO)BJ4>>6eu!
zsA@xc>PNLVr2q1^qFk*QAbn*+da5rS4e2SL=MRv+sv-UJ^<ul74e1lg6XWWJ^tAr2
z0n)o0(vQEpsCPXL>8X5{$yrZ%eoAp60RjXF46VTFCoed2_>RX68<t-%4j(pbSh{jg
z;fOu5VOh58<o&WDrIPJ6Cfn;pAseHH$0;MW-zC48{n<Umnd9;@gX1UV3yc_<Jv6{D
zF2DE~k&O;lF=5^F7tdX~G>aFsaeeWI!-7*zTexKDDW@-KUOIp7;)U6`(2E$BjmSn7
z3oMy?+QNMPIpzGzR(8}X;s2IOSG7KW!J<lA$LeZVt)siEvV2Xw($!txIB9K5Z%51W
z&g!&E8fIoOL&L-Rcgn`a3^gyQ)?3@!XD;Yi-O-lq5^gmlftb1CN_zP9&;IqMhGEux
zNa5fN$7JumpfLPhxqLDlyR8@=vw4QaO@;$Mx8tRo8b;$dr0}r~$LyAu$6@2jn=VN|
zDUR4y6lZLnV!TK5z3;xbbyLGoJ@X-jk8K$1^2qG`6-7C`p<F%*j^0)Tn>J5yLcX8h
zX*=g>n;I5%KGpru-VLff9Gy)ld+=XxFdVb37;a{JI5FSPi(mZN+cq^!<u8SUGu$B?
zy|yTa`<Dx*a=7ERVz`;*aPQpk=2<)6zo}tr%~Cix!z}w{M`5_lo|iZCoKoCTKC1iv
z{R_jaU*G1EvM#1@u!i-{t!`L!q7L|Fae2J5%;;wINb-B;=|M!ff*7ov+;L~Ws6Po1
zAVA<rAaG<pjJUN7=L`@&=JeDvOC$ruQ+f*H{QWQQQ@no||4u`iH^pNZ(_$FcnZ_93
z`onQ^;`UOW;@|)Cv=_Bs{r1swQuy#Ze6@U>wlOTOPQUu;V!n;(Dc(3e#Z#E(YYfx$
z6sG9|#Z&q~;py{Fe)`tDebRK~jBM<m_q}J+KG$wV*0U5ocAqO<$1g6g<4-Qvkb3_^
zcpYE#y59JkE$DUSZzPN>v)C6b_|`|xS#<J(dD(gC4T^9b`5!;|O=Z}~^s2&By4I{-
zUhQq}Zf{=E+tJqC)7{ZkuQji&w${6Qn_gY^1c!~>uUzS)&Oal&zu1RiBP)ZM|HuUo
zr1|$R=ijcYwz8wWzA8Pc9X4`GIc4<nmacktea?evkps#JV^+5v)m-bWcBRLu!$uxh
zPTIAnH{3R>cdV_JdsMsqFKO}gvctsQYTKIDYFl${!|K)5dhdqj)h+ejj@D}JuD_;v
z(+dz!*<{{&Z%bFLv!xzx@73=ATblona{J?2>fNiGYdzK0j%qFYzce|$AF*dzT|Qe+
zcP(T!tY_Rm(v0baiJjsM9j(p9!KzJoD9w=HybK!~9Wvk2zWRWyxI`#7AA_x3=PFId
zWHUy!ePq*X#Z=c)IQTku#n!KLTeBI8B%5{36f5JI(|-Pop){QN<D!gg#dhmo$}l!i
zcV9jC+ncui@r)XW6h3x2EE?pV)lbm%_7&x8DUa)VyApTp5w5r2Ipy^)o44$gCE4i7
zagI2AZ$y^um(4FCS@yXxSvEOK?*e4kh116&*(=i2rQs#ONm)^bLfW&!Baywc%gQ(6
zCSURUV#?&d&nS>4XBU-!eC9{RAG_SV^PBUP?Rna(etJV%t?&sHn73^4qHJ_JwPx3Z
zv;W>%I-h2r4$+BOI*Vp^hv+_8I&)^f577g%bdt>W8kJ>JvveNJ=7;F?P+ZEP7NYxQ
z>9m$z9-@b4>ExCDSBOr|(y1!@UWiT%D=UZbqhmC^(w9vO(WY!#n%W$qld~gI^x_bm
z61H3p?+Vd<!|dhonLIipMSmEg`)BFpylmKZS=gWSPF{9!i0+rASMjn%Av!rrZ{TGs
zLUgYzy?B?sFhuvvj!A32B19)-$EN7DAv!TTE=6w((S5S?QeAdW9!>AkW#dD&n~<ef
z=(58@bYga5T6R$$EqnOk>0gNMlg&v}FU+UTP0`oq(RnF)ZHVrbefVQ%zM)Ln>gWDS
zQ?~Y(ADpu3c`LQGDI9E@JEMH_=kjt7Qg3^kd49W@_u7lLx%!%^zuDCA*3uw_k8PN)
zSuQHi{oyHcJ|x8<yk^;&=l-T+H}lzJY~g<PmeyM~HLMf>SqdN9usHWG>n=`W+iE!s
z7s8v>11(MpC(L^PHGTc3{KPOkyo^y6qEwhR4U1=ymD%Nc;B&H>J7hB-3X6@}DR#O>
z92(lCa=7}WR7U^)vq$cq4)41YlJ1D4aNNSUk`dV+;l+sXqDXo%Vt#jbZ(B!KOFdj+
zJ?!;}@EXbRa<eH6XP!L!#X)X6yEw?{wZtqm)P2JPZ@Z^_r(&mJ!}62H@DUr|OKCI-
zC(C?jOdl~W3iQv`sIi4fTp~=mxX8-yp8Lq<?NMrM{*v)#X*6bTV#q?wMjXdYiP;&E
z?NGec60e23dwW)PwC3-&#3iHQhG3i>b>8h47o}wMuwe&;)GU^gxRN-ejWou~nm5Q&
zQmB0V+(P9g#j3MGv}0RdMv}^Ai0t~nv)<NMZ~ES03P(2|Qux?qA=Ql^m)F0^FzxrF
z)Q!1uQ=3&9Qnpf<zw?y8L^Z2q4=*|u!@=o~L4==r+7E~KS@e~Tw2@Rg8snQ+I+D}R
zOQ#8Cz6Rm6<>ezf#RF3m(XQsAh(2N)vf-@G<NGWIE*Foh{haxWqWw&5>mc@hZe-e`
zG7|Tp*zfN>uh{RtGEzM8j$3%-;Z@(?Y4N5Osf4F+@O9+)a{u!Z8#eib?0;+<iv2&n
zrD6X!r;c<l{?&DT7F)TFEH0g%@H!F;W?^+)Sympgj?DYrGg=;gk2+kned)Hg>adaN
z5^;2`C!XJ@4=c!rjZ7Dd`=<M+tsDCQ@lN)t;x6{_Bhv!ua&o6)O7psE$BLEp+R59e
z8PWyjE*o!$*XprLv23?AOS<UXAuL<%THDgOrdm61_cS$KgYMAX+PbEvxF7t(J<`;4
zNxE}wbv3;5*|nm%*1EE~y85f}X^wQ2y8FfqR6D~>_}*|o_`yBXTzNkvxQ=VD_O9+|
zu69*>S8NzDAx%yfvpe-|W?e^HedW#*(+uhIc4S-Fw`KdM<aC)kqGNsQc~esAF=0b-
z7!{rftZ(f+Af+E$Bxj?;u6Fm-*B_WBqzm9NJ=NZNYfG(q$w6sSx)>g_vf9$t-rc+U
zvV)6B`MNf(3#nC0=ZnVp<2zrpm386Pat{X4W^DQSBEDX_@qF>u<;8wKVqIwY{QrC;
zzh^h<nqQuDaCUq+)$Eh4{O=F6XYURWld>;O{lYu5@!>w*p4l$Pz2UprOGD!~F}rN<
zVt4j>_4aSh|2pL4?TU>YGU<%skAp7we(}e?7yfkT2g|(|{3{CN_v}Xf?S=o_p53}b
zyu0<%b@#NF_mF<`qlF#W1L2_WmHltaMdxR4+AZGDTl3a~R%LI=i^7Tby>(Sq+>Cqe
z#V=c(6?ec6JO0$3@;=k^mi_dCY*jdoKP5YS?76+!NAtz5oilz-Hhaf-KkW4rw_jJ@
z?fUj5C$7uB8|K|R`&sW7*JYQ5m(4?QeAR*LvyX%g?~}dZvv1o_-mly1`HL^iirZ0p
zp7Yfgl=qg8eZlT8%%+D<+M(G|t3UbTtQP*<FMCUN?j_mya5*t4`{Z*kxFlPWXJ^hS
zSBBKFu|PlLCAVFYO$&cc$SSWt|7F?#h1$P&c3bC&muHuUH8f>sy|Lq!*#)6?Ov=9a
z(HFfc`)KG+?v*|8-iKb3y)vw<lHKu=-7d=x4R^2)%g*}zq2bRk!-VYK>n^=4yJ-8k
zi9g&h|H|yLu*dsm$FBJ9Te922zD>-2`P}2*nq3t(JSn^S(@U?;ei1TxKz45Sjkjf2
z=8H|eb^P12DPhACvvpHD-kF^j78{>^__Y_kGdn#Lro*yJ5BuNOZds}7YYW4Uge$9X
z5u4h+6h6MTZ`s(Q1(;K2ZxC(YmiHH9+gJ1f{?uA*e$f5JMVIXS{vxZlmUlxpKa72z
zM;m(=-EsfucaOSt*Rdaad-M8HxBh6}-9LEWxetE&D}R1q%6mgNd-pr$y(fgXWT(IC
z727}f=?@%s$!}jC!cShh^ye|0|D8|t?tk&OW`A++b|0G>!VL%f--Ty~@MT}QY0vJL
z-95W$m-UCgHH6Rm^@QWz6~fbx`NvQH`$zZ8{_?SV{UU~c+y80r?s?9=v;W_`1K%6N
z{~kT-srR09|LhUZ{KG4L62i%!`tYpm-1}$G`^sl;dFl1{&;G=+Yd-Ln5O!Ym)Jbm(
z;pcbW^@hLw=crq!U;o>Q9T$zdb>|z0|Jx5%JoxGQYi_@O#heE}{lVY;>UlBz=!nzz
zxO4XhKmCVe?>l(Ium1Gu(YMaOYkdgk9rJH@p8xA_%>KfaA71wS6YiS*%d0;5s|VhC
z_v|}g_wu<{&HeW5J?4FC-)mq0z1jQy^q94u3E}BC{o}Q_{_Oj+|KsUv@BU^8NAC30
z!|#0A4`-iq>VLIe`GR|9f9-%Tobuxv?wkFMga5MlX%l`lyYo-a`qr2`{xJLcKkqf=
zu5bTg_A|abZM&ss|8aKPuSQ=}58<9W75TsS!$tn@xN=0E|NB4n#XSFSzQ4%-8+KZf
z=l{-c75N{(-GV&-ANcjZ=lMUm=|g$`cRuL$JpbFTTA%0t>Z!No`TyF}rsetn&i311
z8uS18qq_6_xBl_4JpViIP~`vMMW4y@Klc~^$n$^qh;#G&f9s0f^Zeib(7#`PcF6Zf
zPuSzvFAU+)e;J?q|L&c?%Kh*A&h>fzC%v+Jen)UW_u!}gcQuBiKet=-zi;)k_KW^k
z-G9dqqW{N7@BW$Szohf~&C!3w?>_eR=zmW~@43<ctnE&_?A^hA-%D;Eb4Li*ymZg;
zp9=Zkcir>O_)Z94d)Hg1NB_?8D_Wxe{NX=2Gy1=-^1OM`{}YqmbVu}G_^tz+qW@RF
z@{G5f7V>@8=kI^bh7isy^Z%DJ|Gz5pzhjyIGs^rgFY|wYng2JG`Twsn|IaD&-&^MY
zJ7xaQE%U!ung3JE{7)$J|MD{b9S!;a_cH%8_bBpz%(X@SPx{F%UyAuZ|A-B1WBv~+
z%g;~C@^e#Jetut;pLdq!=jyWj+*X#KeaiB4O<8_UD$CEFW%=2sEI-$j<>$*~`T1>G
ze(o;I&qZbV*|jV`v&!-_qbxt`%JTEzRYm!E{=$!+5X=9(``$A*mj6_L=alt#Tv>lR
z%liBNvi`n*fckrCS${uX*5ChE*5A*S_4lx{{!T3G?`dWIeRo-ZcP#7g*=7CxVOf7a
zTh`yZ{!rB4y+=*R%m0!G-g?2Zknh+3?jw80{I4k6&q~>T{-SI@Z*OQnzgV`PA1~X_
z>l)h6PnPZHm1X<+p|brvuxvl;W&3$n*?xYhY(M{8wx17_?dRvq_Vd=WiuUvAW&3$?
z*?z7r+s`x0_H#wcnp&-+rK>VTL+DIpzn^*Ku0Q+O4`)ArkLyml_rgnNFZuS&VWA(F
z59$8$86h?^jG<T3Z#ZC15t&(r;ZqaYUGI8eeDkeEdX}wQ{;K^i{mfVU9u}tbw5_<l
zM;n`_PivYsb6QjA7-e_d|CV8K-apm<@laY%W4JMY)8`b^j++yDepydvOINjdUCY{P
zZAj#bbssP%UhQq%W_Wig|6FL+?=Ewin)*VG@yEV@RCGt$%I?S$dS^LyMPiRA-B})2
z+-qOe+*a+WcC}Tz>iNy~(CN%?ws&=>j~#yOpvA`(7PWrQA{zHSu09R}rEgxpv2Z%0
zt?0I0UaY$BF59C#kKOX;63HnRwQ=FTT6`{1emr+gS4X{;D}}4zoTqp*u98m}7dqkb
zqqBR4=R=|UTx)IVtTxxXo6EQ7iiLN5ghvpuo1NHFSnTm{L+A6#HJ>=TuPDZPo5e>#
zX}(kxw+8>+?T^g=C=UXLmOnfXdiXGW_PhuCEcz}{VuKck6pk1ZOJTT9$_wMD?P4$@
zUWA43bSpm}d*d#}uBAnukn53HwTgoM%u=@RdL-Q<jCma7a6`w$xA$4(cd+C7AG--k
z1S5AX2-3~(>|=x6@W0?}<G=p%Lmt86aXs1?Q@W&@HHe~--+kYVRw6bjL)%J(yVhyw
z`ty~a9x97nwsDKo{(ke#$>ni|u?ddD)(`)%^p9VkzV~e>zTtBpn|62zkKViWfsq?-
zI^pbZUUK4J*Wc9l&Q_71!T!7T@_qA7@!g0AW;d7Nt*<=c_cw?5^3~Vf9K(OS^Y2IB
zJ?AI0U;4%0_m0Y{rQ=}po#uPu^8d2#BLAOxVUhn`_kAeO|FPdbF5J}o*USG8O7|1W
zaOVX#|1G-Lwm<yF7=Ed9*B^c>_<#7uTaMU%8_fS3R~Px;_2d7V`EM-$jpgSx`xNEp
zZ{PgaEI*C;Z>+z2mi70ucl>MC-=c-s*gpK*DMkDF$}bh|=Oz0W?dR9N`}o?=Mb#m>
zyxgLd#Qy2C1{hP{HM|Qwr?4olNz&gjj9tS1L%O<aOnc<`J!PBy*x{7#{^f<||N7~3
zj%=AeYx=QA9(`<6_1Lx<#~eFz`plU#j%qo&I%DQBZAZ>*>A#)y_ci4o@!~Y^q=#@(
zHBB9wa8WhouvlLqmNXib!gH57{jUEXN9TINlc;n3#V@?~yN}SJe9U(X(}l*QCy~X2
ze>rsdmRMAtL>BA*>)>%)VsXHe$l|mQ|NWFLu{h*OWHIMwKmYocSWJBqS^Q?t+rGLb
z7So?Z7OVC=`d1Hs*Dl;*dFYl)4<9x%eLQJYdwe_VEr%3$riP77*Sw?G)T%u#>)!j+
zG$B2Nh!fVW?YwbnnvkwC$5dO_)SIjA?YADDCWTXaK8%i&+E&~-Elrr)e?o2b-AAMe
z^U4V$tKp;HKc1eF=a<PlRoB<sdseqKSMyJe|F$X3upq6lw_59HTmAQ$X+r)!SD3h6
zt-gABM@wzYtTbg&xyW|)o|PMF)y_SRPE$@wE34=4)m4s36HZPOI%@TG?W?99n<nHp
zVZ+4Ht=(;FYhA}2mnNK=mguSVglP+&mL@#C--PgT-WkWI35&}Kqrwuk?sHB^>8JHe
zU*Ed&#FW0IOdokcPra)?yGSn6Vz4E3Vdj&lF8umk%^Tm%ejNSFW1d77H!uC@#s?f5
zEgsj++v7`@bn`YV-{R?41plS~>^bS+rH@cY9+$;}ZQSAuGiFX6DvQP2xW#*p-1UV+
zWwC4<w|L(N?ifE*7Uyi^7SH|D$_d5i>{Fj3`*CRdCT6LpQNF&Kx)<4A;Z4%Lv(%@^
znnHA9mU<G|sd+T@AF|dwntBc8%d4rcP`;F!dI;HdVde>0>KJ5S$fK!0ko_P;_sU;W
z&D-DNRolKhSjFqM&qz)4qOmcPXQt?RA-YetG)14EN0+5&@y6^~DSAVgdPw%n6#Y(!
z9-7}m%Tq>#C(0AEXQ!!?LUdC0oD@AKMEA-19?CAwXMS#)+L=esNzs>uXeGR!TMpOc
z%RVnfi?^qnQ}hS<vgf5}@fLmG-LR*I*9rE`mZzzwgy`g~HAT-4(fzZw6n%9b-J$)C
zy~~uLstaw~cwN|k-7AI-l||<^Zt>eYKQwZvEb801#T`Fi^7)~%xM&-<Sg`vS%I}#E
z@3r;4K$CjQDIEMuB$t#Pm9i}w#LE)-)%F&B4m3U}DBh#FZe?+W+1F&}Z(@{rd90xQ
z(p{d?S1ty&c<h&n-rZ0ro)CoiiPr+*zVa=(K7_~dGSTb*{+tDyS_~@*Q#kl?acxPG
zU(SWKJRv0UgjkRqU)_Ro@t1dA@b00sxc;AOvD2z8uz33yzI)_QTHN^0wYcc~EwH$y
z>Bw`2(&FR)T#LQSFLdu~Ha4g2>{&N!&rL1j8`N>=3m?~gi<?WA^h)a!(ssm#s%Se_
zHrAKe(mvYo)DOP-icKw2o0-DFx1D$WbIZl~=WRh9nRMOc_dfg{f4Kfy@Ws;?4jUOi
zq8NwKweIF{H~Hc@#b$<$Ojm)U>K*mY>Z|9c^mIA6-G$+6Ny8FvT#%-uE5k7tcCBgc
z43plyFilEViDNofcQw~KF05X^C{0RNjN317sddzvYt{PAC#7lW@^SpCj_|ul;k!<Y
z54SgmCk5T@?YEzt=1bR=dv5%od~0`j%Fq$MVl{ko?Oms&8RJVEaTvX-ryf40e$T0C
zLb~?cK0ME8?O7i_#s2H3r)keAmdVC+w05uQ>|VY6&x_NfR7*#9<sZx+xg<?Um#3p!
zSGM%7sP1xlnvgD3cMLh`4c`%4Z|?5xSTX6$G(BCpj!DxGS(+xLtJociZ^O+OoVhGb
zO&7JJi>Y(YDkhY9?{|;?fS44&ohQ|SOUii~<AZo%ds(H}N?OGr8io88$Yymk(|aH(
zj2((eVJsSk&zBYB{BkeCEs94SzIE=EuO39Z@VMH@yUR8r_1Fi&F*jy*vpCXWN@3jJ
zg5s}T#nDKmGTb$J^x=nZXnXP2vbg7;YcXN7Ek@2cY!DWMe!u4D|J?IMZ{z-NPCw#5
zZ}`Ubn_8qZLJ9}bKK!~wNQ*on6(Y71MTKbZX{Zp7;~H%Gn$uePEMk8oe|vB9J~x%#
zxjMf5;+V~7AM(TYuks;=rtiFY;|DqhzBV6p9l5(aeN-ZA7@m;gvGG2|sTVX9kIktg
zZytO3+(#%EgWmTAWm(9JRNVQG#ecTVq3L<ECT)qu$xkASc~kay-<DV`eiB)nc-7b6
z`3M$|t8ew^vaLvM=eG6^!B;OmXqTa~$R-yJ*S2agV#4S>itjWUe$%bjWGC$sA1prO
z-tqsL?HF!SOv`@u$64>op0!*2YVLb)xa)n{_;9Y7l>OmF|9F44d+7G=nVsFd^9Qo$
zgzx>?JNxX!{XdWuUrfL5-BYj4if4KkZug}Rmfz;R|4wIJmlaP5|9fo5_1TxhH~bu!
z{q`r*Zpiite;$y%zw?|MvW1}?o}QiY#e+VU70)Vfp7*_*vQ<098Cw7IjE`r<^UYJ5
zR{vMFL&({I*@^p%yd^8X<vY7-_^sKOL+Ye#%-_$yHM=gXx02m($hSU|HHEA{B|B@w
zi#}U^efUS-vi%pb;!DZ@W8IW5mS6o{`?ou9&psFCosiu(=52Rm_l4b@kiC4|sxOt#
zhX1kazkewk9X_N#CHu{n_WEl15cuoMulj2Cx!@4K>1fI~zgj*xZu;_vzLxzZe;_&e
z8$bD4`PJ*~*RK3}_F&kdiP?95`_a3~uRh<oa?Q8OZ+&0T{))S^;@i{z()q&gX2sWz
zA9D2(pV=B`rM|jwKwSHvzEgP6=hiW0{m54x);@@S#g<=|h62>@JKe^VKW^D~SsFk1
z{7A$9j<0Nd4z?96rvCFSdIxLq(W&1of1~x0zTY9;zYJ9)A5#4B^~KL9T{h!>=9ZU{
zO2~LDC&lH-=<>%z`pU?5`F<7uyyJgfeAlLRq;cOH<B!i`<v+t>^201{uN9}XN3@uJ
z@lm_?S@d0Zq<v4}<J<R(%Y9Gh(m}KpbK?=(qI))RABr+?Rd2&J$Yb5JdDBhroAK~_
zxuK!|{!><dZP>{3V!pyKqGk1(#m_9(J8Wc2k(liee-f*wR$bH9U3>O(($w^N%TD3O
zXYb1Hj`N#adpfJ@4_TLHXe}4txo?K9T2J_1lFs#Mj<!waxS(fc_@>Y6H>5eL<s9Sl
zErj=|!<U%mU%*joZtGb6hYQnu?d5#C<n#4xoF#i<nq@`WSXWwCG1s_Pr#V)ZbL^UC
z=-b$Y*Q9wm%6Z21-_QZCO_Nh0+;8Lk<l@)3a=o7Jdbq3H(b8G#d0kp!Rk^|)YCSEj
z)$p@v-D`SoygW_qET`^R?^s=J?yat^_SRZD=X@Yd?<%M7mT#r}X|U$5metkTvp-bK
zRL)TZeRZMle39xvrJS!ZK8SlYuPiG<TE!qL!j?CP@#f`}Fcy{Jw`FBW{*QGp_q*55
zzbyYflW<o(etW~t*)H)rUKX5k+QKDEPdR-_^WsyME(`sgu>LUa6~<W0<E`&>FFA$L
z>-gK>82&Aull70s27C2}J>D3%l<wrrD8DB+PK(31aEM3bIhY=EaOT2A3(s7*Wd6b;
z2eZOvVh+Mf{GnddH)bW2{%Th(JV?pL^#478NBZiSv+j6!L3ria(+=#Pqcg&*d~pb^
zK|XB#9QFNdUb)3nZ-31m{d2V7=Y{8G{c;q)iD&RfsqYM5uA%=?iAS=3Jnnw~_}CC%
zIO2|%^v}_lvXL)?C*Y{HU0>Gmat{vLaNkGDKl9*@&u)02e?0yjb3AVG=9cKV?{VlK
zrV<@G{n;<4-j#|*KHsDL)8Fi_@+h8HE-)_Cwaq(<sg9+v|51ur>K_jmPT7NBow-+T
zFr>9Qd@Jk2wiIszet5&en?mrohM_-7;rcQA#5LdPdwR3E*&2GY*k<)VI`KQ={(jJ`
z&i>`&;)Zr7w&WwSt6GY3|K_w4=@D&;4`I0djqm!@&>xK%A%{=9^1z=Cz3R-c=KiWj
zh4^>={*8#;Zy5SLidUdtf6DJx<!gR*_zw3WJzq7p)qUU0U+&WtH$S{3O!3qzd}_kG
zz8`08{JGNR*WGc;&|8G&HT&xsSHFDG(xnTt6JswV48uod+27)R{4HLH4I3S1iN|SJ
zDB%x=H^sBz;h#T-d9pv|C!5e#{XVu=!$S8heg}1S@~e;ia0otl-Q`~$`cf0GQ~Q^i
zi6MUGga7a5xTVx9xuX0&=Sr9shoNn&<1_dEIe1ElSO47hp}3{~!_XhCczpivOXF|q
zzppoz`x?FlFdsJdcLv)BY%H<;_ib`mXaD&A4e==<KKsg(CJz0+P7P~5W993{4gH!A
z4{M&eyy>A3Jj&4DxE?zWVK^`UH<YJ~;_ZvrgBz+|ZmRt$Oh2BH;_2ryQhdh`PA%$I
zsKA@o<Bvx(4*kQ_KRPU=uRCYI>+=}~@lSuFWqTLxTK{smc{zKua(Hl=<CN1w8sdkB
z_{_7fIIn+>_K0m!82YYFwt8Eieh{VDZYVG1PoSiDI*KWN+M9P7)<4Jb+9wWk%7at%
zA@01jkbQqKG28g@p_DLm;cJg*-9F}MX#3qy4H>-sSAY6zzUCqA%^n}t+`oM~A;d>5
zZF<GfZz+CszyFrzg!r`+wmTyP{f7QWb81=sD&_QzE%Q*d8vW~V+(`N?eYwHxkdv-i
zH}psIh_L#*k6m<N+REmJL!YB*Aq%(m?)s0RUvpDf^NvkVeL-Avac|}amld_~@^ZH~
z>!&1Rvz28xO_^|Px%ANIczRg#)GyqbpB++v=z#l*I}p2+r;n{)68qkhE%)>APrm1w
z`MwTm?VlIc-oH-H5Ak;#`~F(oQrh?LHJ$}JxAq;X^e$?->)Bt{{w|%`Qc@WX{n0-<
ztoiM?ZU5P!U-L0x&DS6PnUflJ;W45^pO0B#i}!3damW70_@eUnQZFuZv-Qh&--Cm4
zi(fnX8K(^WzCJyy{e($>%C85@4LwRQ^xKcE)bJ_0e>q?Ckk;HY!<zfo-1uVrt2W&G
z`~JI^-hWSN-~CnP^+Ugp$A#68y83PF<C;^O@$0g`Unw^|?#?XRen|WK@xnR|DNH}d
zSEPnZ=<SQMOp2$TWjf=ho@I)so@I)suiHt>r&s?|{0-0i{8qS|5F3X#t-o;3p)W6|
zgf;gsFQ<n1y01)mX}+bi<FpasKF*lf*IzRCw1xTCtIrAZ#1r1Kl^wN8_`jtRK0Gmh
z!J<mv(}v3OHT6nYcYWiewc!^CTb6fLr<LD}*);2@?3SOs<;7t&VHo=TicgOE?^paL
zgpYmgmc0L(O5;6G_!+G6LlYNV{9yU{%kBDoE;pUj`oiLUw#oaIS6r2BuQAzPFA94!
zYIxkq5!)9%sIles%rnB2IHU(`kMg?-@d6?o;qr$L<}aSRbZLHw<GsRoh&MjzS~`F3
z;)U7P`~~((<;bwb+yDI9cZ47wyEvqCeu^i-6c6{-j_lvU9MX79{~n)M4doq$_}nKB
zDNJ9dRiuV{E9JLnrFi=GtQ1e*nw8?|6HzIidUz?GKL3>B=|fK`o<8Z6;^_>U;?G}r
z?b_mb?lJw!Sn^9@`EJ9bl(AH6&S-dlG?lVP`PJ}$ty0#sdB0MBK!DtC@0B0f)G*!u
zNa5fO-&;NkkJT&=+nnLd%`=Rbw6lJ9^ZHE<Q~68b;0-@s8Yca1&Tuo!;X%Rh%Wr7?
zTi?4G;WdEJNQZX~u8DtyA%%}^Se!3@cj?2gxRc-zo-c|Gon5|rwX(?P=9Qg;<3eS>
zv0Oe6*8QgW$HjLbwWs87j*BmQtVq$~4b`;K@@3qPG`0BY(eqREdErURjBHhk7C+M&
zE@_LQc;R++ijEKYIWp@?(c+EY?i4*aOr4VTq-gPu?*%D(X_&fy)|;Xq4$(uhT8e%<
zMEA|Y8yv+@yiU6&MRy5jw@S7)MT=iKU6-Q8`^xK6wD{rE4Jlguis^+ZTD;Wz{1p98
zSo5Upq7)q;TBeEF3sQ7i9(`eo7VlHX4oE(<gsJ;y7niZ}2ZCRmqQ#HIz9dD9AAfym
zihemPJ2|@~MT_5=eOZbY?<2oFMT;L-y?E!(CxN0a^zS=e5qm9RNa0}X!e`5me{Z9G
zr&+V6hn=2S|90Oo$`$-WfB*pk1PBlyK!5;&C!@fo_eIh@r4$bSySQ#1;NH@s`~>dY
zXu3t8+1fp<ptxW1)9&KNOnClM4Ea5f6nTvB`4`;y{Y@>>y`dBi-eTMpMP||!b-GKm
zRW0HU7ZxWk-vWzE4qouXO)b)%q_Dh4P??>7dMCUkmd)HDoB2?9{4#2%{Q1hE<?CZ1
zQ&*pq?t{Pmsv=`=&+o%+yobA0UE+H#h07)7>oR?1<gq^2xB8<yeWw4Dl2^xfjN|Hx
z;0gGw%G*Cxh?Tc!ve*6OXB%NdF47y_Wrni!k-HTC-+R{$@4p9!yy)R2bL+pIkUrp-
za#XJ!et-V#a&hsbbnu@%N^MgAFuj9$T3CJk&d>d&|GwV*;$mOVC?7j*{e4ZJR!sZa
z`uw9VD(ceEJV&~9fHwBY`Wz{~Njv8qwR`&7qx``|tP6v0i$C9Bwk?0B&j-$0ls^|t
z<!ejBSd((i5JuWjVH_RC?ZOzFnb_RL%Ckcl!*hZx-0#mHE5rxJu?^fcjJt&~o`z$S
z9zV~uXBgwBI^$;}CWdkEFvfOvQW)c>6ZQ?`eqpSHadH^<595?D9uUR@!x*30#8X*p
zw&U?XER1odr-t$HFis2O5n+rsZ=1q6BaHDO_{=cIPwm8avf`U(@g1>a!+2a6pBBdB
z!x-PlJu!^&{n<HToEye@VVobv1z}tm#zkQ~DU2tF@su#08pfxGF*H~CPc|$G;pt&K
zBaHFRcYJ$jX&9G<@vJaDGmOs)<Fmu~oG`|d&2z(eP8iP(<MYCJUKm@#*c!&RFjm9Z
z9>x`6Tp7lWFrFXARblK5V|<9x9mbw8#-|{)FxJBuA9BR|`tfl_e1@?hj2DLS`C*LD
zCE~+~cy~KKcDOi<FAn2N!uZlKUJ}Nah4JNKd_@>v8ODDL<G+XT)nR;17%vUuWnp|>
z7%vaw>%(|O7_SWDRbhNX7~dGiH-+)dVf>FUz9o!r4dc~ed|Mdb9>#Zs@tt9OR~X+N
z#%sd(o-qDr7~dPl_l5EOVf;WCzyI?YD|Wi?q1kWfddD-adHeOB{=#7|x%@|S{u&S2
z!-m%X+x-(~j?WL{!_re^`BQ%Lh|`C^V4wG#{QOER2Kg}1dXBqy>H9vq=(10z`KJBp
zCrdv2rxhnodhMkj8gc*YH_1<$@4(h`?z^$yaw&b?7cYD3BQ2NKo90W~J?frUoqPSg
zvu{c1X}gy`=Z8NVb?Vu-w2wUJ75BgIw!ZyH^F3Brf5}d#b$)15&;Q@vwZO%=y#I-!
zdy+~?qTET5<lR~+a@=!IVoSSeRlD6?61g3b$h{m9heRUeaNe|)NX{X-->Hal$t9QE
z|1<A9v(<L|PC0wd@3X)Ena`(YpZA%|GvA$g-r1RFp6Rl%ddj?<`&lIa>B(jMt833W
zXnS&<%f4t!<(T>@IU#mtku=?BDt9_6@7kP*>z_wY;Tq@NjJ-ECywP%Xo0Q%o+2WeC
z9)~4vjt3`@JBx`_(Ab5QOIkmc+X2hvKvH74rE*+#9UYe7c~44z!E%%Iva#f+196A0
zt4Pxm{zKJe+|}_q^_~;HY<wpwn?mhayKK#txtVLY8~dM8UpX{dBAZT@)(iB0oE)`V
z+RwCZS>{zmFRNFtW~qzMF2{M&bflcm3p%R3PQM|==`puW>%dWGq%=vFq~U!yrB*$I
z4YDdv-CbW#z9*F((~@C57e6Nom$vlf=I<!C(JvlWPaab4x8k|Rk+*v4td^D^`f#kF
ze#^{y@*7p%$(1Y!m8N?h(#yI+Yel_uq@GV~d!^rh1>0UJE!!^Hc9U}K+WUlmR-Y$r
z*HheX!k3LNe@Gr>kn>7f58)Rca8qA&@I}4ngfAO!(mrsa)gRy>n{M-`)d$KU4tF<w
zNIG({SN5eJulBHS?v;J$hr<Eab41zOdPjCka}S_CyzD(^r)@g*wBRkhP@s`r`rxg=
zEwiO0Zsh8YqE&VhUz?;;k<%woCl5^#t%UrAF`8ekR|n88g;ksM`=--3%0pB`KD%(o
zh!Z_1p9xg8RsNW9Fx{lMOQU}?jH1Rq-!;(e_zvn^PSuI9B+KltR>LAbo#j)XV$;TT
zI~K=%ID@ZKdb&&Yi#5M|iJGk@IdQ5>s>i+F+<U%;-8?v6)ZsO^Z)}G7losAH59s4X
zX_T&$G`Ai?jkbun`U2*2d)42slXeunI_CBB#aT&o)yV7&Ygn$+_Wg-EMSN=exeOam
zn14@)XoG3G+a)_L`@CN}c?flE%cXS>VE$3YO8ZTeS4bou6R&N5tC}5iYp2s7-B@b%
z0qeAF)9yR$zq&DD16WE+0t!po#jK%i-VWvN_;4qyUy|Fhn1~IOYt)%}4p}(^T$VXT
zz1|u`aVuA!xUF`Ca&Mb=d*n-P?j2RVccRXY^upy%;{5p~S<jRQeU3Y=B2g+_|30j<
z4L!44z+%yge21TM+Z5WhPoc^eW{gMW-99zWW}2F_WUKWAyMeqA$*Ayasr`(isCb(b
zN#4%Nk{i31e(Yx$MJFsP5v8@<OD|PZ%S#((%bjr1b!I2sz0}iVX|EPfde425wP=x3
zl7RO4s8y&g2_9f(v$fD|V-R(5@8Dm{^^Z_|3s>iht8Qd9nS66<F3*w5J(cm=?ZC^d
z!f5(%cyWnCdgZwfm(pygtrFXFDqa@c@JXFCn)Obh_V}G2G-l%qiGv1RzGWhxUM`%=
zMRE@rWn*wa&6Hd8X8n58?bh7xp<({-&Mcymo9KA^FRsX%lN-OUtL|dzK+~JQ9=m^#
zZoANE&czjKTz|=V|NfAk*VZRx@hKN>rt5DfO>QR8TZdN1cCZ*AaX2TuwC~ph>LA#4
z^?g?G0AXyp#*63il6Gg-2MM+BOUmqAlxJ23(2;$U_IJ!0K^@sqFzlUW7h1KvOwh-V
zLv7h59JB7glI-5ydMTL{uB9ewXz^`M7jTPOH3@!yZ7tPj@22MciaKyDQhMGiP;HqV
z6JEesdoY4(`yv0(o}+82-y&LQ{mw7S+HS1xSnfWTGVT^)?9sBRM6iw<x3V;hey<zd
zd2GTu%Anc%UO&Nl##7q96&I(_@&2JrZ|9$vj7vY?S?zEDUD9{-i$z<<Q#n5l2QAfF
zX6N_*>bB;{cuC3F!VP<>+$0OltnRF&r_inQmJW|}?IgJ}&v`|sv?<i~7w^~iaTd|s
z4VGdsMVU*_J0jZVD5B<B_Se&$Qo!BV$)e(*$5i@A+l@=3j!w@m(f3<B-NS=^+qvIY
z)h`_-{)zUsCv4-mR(4+wjy+^aTTaOuQ0nTGT{(N>T#i=+_3ZZfm#@G&s;PB#Sh3@L
zdhmms(OPXyxV&+(>y+;Y!FGM@`e<e|?h}I?xB0u)QQ=E$>81teC9iGn2H9?#Os@>~
zP2UXLov5W+Ve0Hp?Y{DJv&~84DMPcS{7nxwNG_L~_gin<gWl`7d8Qg{cferxW!0G$
z+%++}O%FY)aM0i7u;?Ri6|J*)_Q~tZRk*z}Dhf_dSw+9v_BhPkF_7AOZ0RVCw<=tp
zqk;o*LjozKE9F)Z!_2vT-48Xr93M(2tccg~8q{9$)l`*tbXF*}BXQN05Qu|6&vDQ%
zdn+Au4i%Je)UD|WTb<Ra?|jJ8ai6y4mXamq8R@?73dBKHPaej4lD?{Uw$v?v`WP7R
znCy@))o&%Np5(4!^&~gUc3_H=)fPGr>&a42Ps?Sz06KvyUZ2;!Mo&Ije|(2a?=3XZ
zw-3XQhj%rNqVy)_SKZG|qIO_?C2IHMj<>?gQhjz5>np4$xmZt1ygm#+ku17QXJ9?K
z&Sm(lEs*A^_S6y$yGglXJt=&5%(l8q6m63m%WYb?gC_d7&)pKg7qA|ppNXEdKYwh9
z0nAVIv#g#x`!w<0$C4#PPi9q2o$$GPmstANk?XuW!VN@EIwY<B=}z;wHBvo!_oVrx
z+=^5>WYNR1BgZ*$PO$pMLD1dr=>DD#G}cEBSl>u~X?9BI)Q#RW)<;=M&F@V%t1#yf
zeRE4jPo_*f^QZ#iiS;Bm;cdC+WZfv5lRxIkBps=qlx*pmZa+!CMo*R|uPJ}aY0n{g
zGIxMsB=>$Q9rwx6?FT3)*53}F92OfUr#lh-F2VXc>w1U23r8-ur7Btd&UJZvHF^S+
zljupw)q*5t`}Q27-(6TeDZzSD;?*WnoZVuvR8NXC%Tuz?FQQiU>yqG9e2_N5dQv@p
zqy5J+sh*TP8FMsl#`B(;SWj~M-N_qusj?@B=*gK_Pnu#qIc4*^>8`hi)3I7EU-mB%
zQyFjKuk3enriTR#{W<!Sg;Y=4`kKreb*?#Q0@jl@YL?Z$kj8paLiA*LgpEmx^I56~
zFOhrrMqADxR&Pkeh7bD*gXdF*tlp5UH+`34(lnU9-Spz*xrNO+L|;VT?4f<*VwF^%
zq;)XiI@v2_K3HV)TgllXis%bjJ!$3IiDN}gC3=#Z8a}W^&=7aZ*!WefN1#+sO4d~P
zxa=_!Q4v^A78d+&>6P$~%D{TE%{8_4Js^$sB$w#PL22Qyw*N*`L{ENLeq1+h&{@j&
zVAq&D*iKJ-zx;#U=hFDS;Bb8W@jH`Gg^~9HH$46fsD$k#`hU?3hyJfFR6#u0_d~n4
zeU=X7C~?f1df2r-S40_LJ!v@Ne3(A0m%Jaao|MF~dNRv7%```ws?n2`VP_V$n!Ac_
z1(c`Rjj7R-+5CHsUVWu{QnH78;^ow3%9&VCa%Tk&+;;p&WsZ!V%<8%%|H#Qvr|F5T
zo^+t;=DNE_oR;cIIM2*6?{@?(m6*9^JVY^wi+atOKd3Zd(H0HKE7vhO@7IlH=Hr{3
z*D`##ia?`u@Yg$?{Xo;zK)V&gKLq)aY(6f|$Ihp73hA6$>3)Xk4E6?RxvVmk%t%(c
zqjz#3${+Q7W(Fs2M@DMmLUX1(;A)VGYH?ngj_aL`>)lE1xU<}&(%g(m*U~S8L+Bk#
z9e%7XQemEtfcf;<dbqeAE-DX|ySk>H;@7ZV=J|<EoZ9)FNWE^lEPrPlr+ek|d9zD8
zu<`*<3e#Lms;gk(J{z`t;7a#oX_U@&_ZXMsH)d4Ze~Pk_<h0XV`#=(c^Dm+EVz!RX
zn*T-S_d*gC`opTdAIz(y&vQRs4O7|egYv1O@)&ue&QMI8^PbYRPCUHhh$$|2Hr;}y
zx!ZiX{d)fV1D8n$QYcKb>B^!qN6a5YA4@f7`25e+nSU%N09ei}wwyS&UPxd$@$)1)
zr$$b==oikZReo!!+<@dyqBiXOpnbOq!81@wzZpJXwON=emOGBFLq{E>v_)<UTza~(
z{HSyq(@eWY!gernCYiC{o3D^_BJXZc`Yd&B9ve#vH*7FoVqE5cV<f-l$@LocEA+o=
z-P|>XDF-ZZ&8$O%B&OZz8u1*bsCfZJMg1j(8Jz-_@5kxER_e+#w+XFx8nXFeJJVfF
z%>!E+aJye>e>_Mq7CjFvg!S~e+^KTDmJyec(`o`oy?xo~>D{|?h0k)=ZJ40P<Zq!F
z&&nTl3xChW)CuePt+!O;d^wwFOiQ$%l_z(f)toI4gi%^7&6ES|T{GP+o+RXIw?X`<
z)Ys*l$u%^56i+j9B<W{Hd>!J@Bk>99cTv~<3Z(5khue9TZ6B^Dn#S#8>jBYpkD7ME
z#o7s+nsydvqITnUN@}+gSheNUuD2CwH`pZYXVXtt^w2KujO&e~3B78_vzYszba4G~
zbX|Hqb<uao#M}XWaK5!Prcrvw%@7Bs-N2XX;#H(GOT7}c8-@V7GfSg>5qBEm@K^RC
z3jT-oBDQUPANN<VIQu_@MRD)2oVxyB;gN)6H-Ga{QbtSnD42zX2zXx5MX8S<I9MFu
zHG{o8D`ZYUfFLwjC<qy`53QoZJyB(}(vLz5Z(l)x(A&$O2UATK`-ey!7b>HT02FkQ
zb5eK*SAbVY2ro<|3=Ii9NQwz!lK`D?FMojuIzVNwy$YFkh@?PU2`K2Z9%!XLRC%Fu
z0tF$_he<lL-GG7ylp|Q+&-3;Q4kfO_l$6m%1PaZBB0fw&cC3|@(e4BaTA~^7;w+ws
zy#(v=DN-!jxj?}nKrHg}6$gie@}Q$uKc0`+pDz^6uslr?qU{Y7nhR!!273wohZYbH
z+Vns{ldXcSfq3OqQl7(dfoYA;SR}h3MCc_#UT#@GpCKnhNqKW|24w-f&g|9i<Z%Rk
zjBX-B9R7?iXIUO*z(_h4EYP#scX^?mA{3O^h}k(p9~<ERwFnOqQbYp`Nd_}T!|gat
zv?a$IB?$HA``9>(#la9%FW7b<>(#UgmW#wN8?!6O8cpnzuq{RVQA{u<AO1KVV7y1=
z+gOk~2o{8H02XH0y(`J`k70piWwFS?cNaAji!XN1{^0BxX*-F(&z7bGhC>y94Gn-}
zAWHg|?5$AOV4(=c2dCX}^?!P=*<kn4Hqw59%3;po5e!KDeOPq+?_!aj%?^<UV=-W6
z=wm4s^3)gWGgwLfi~3@JZsYWYl5g667Xj%-@{H^69o8+qq5K!wb@Rzmf6ABHvyx3O
zOUsr|XxVhK^2^dBpKM&W95V7qs)p0WxLvX_DG9|kjtsTB!a?|9UB|SchsFnNZISkR
z^cg88kHO`ipX>8-s%$psKKkXJ^f{9c{+s?{fzUrA56{QR(^|3S>kPd}`vHK&>YcZB
zK(tI4K4yoT=8Ea~_dyLaJuKtG%unqd$&<1Sd#@{L9dii%tynLuq^f%#&+N|W8dKgl
zxqUPJx7tO@oj)SDU0h^uM?%ZSYRk+ce_zzqF?QCCcHZ1!IkJ3N+I7zLkwuR?<va+Z
zm3A7N)k|OU=wpb*Va*&9;Bt5j-Lf8Ewmf6^gy)uqmX3!UMyo`WUmb89#}}8MSyOz@
z^Z4xNt@d<#3LItg{Y(Fgz`qFmi$FsVkj{l{Q0gX4m6Vimwx%-ix1Kj{-pEd24e+!L
zS+=3jfEhG02yEO8TDAd3umCh=XQu5MsJL3eGw#To`dE-RGHE-BzxBM~wz0~;uyZv>
zEW<y7fF7(2p`Zr;*e~L29xDd<_032lYOSQl*oi~K$;SEaB|i{JjBp}$;>dEdHjO6A
z-uvziuWdK}08gULFu=%eym1o9e(AMqgw3fV!BiP~8l=lN$2Nx%6Xb6zkE~R++Pg5`
ze%UX;<s|zBkde?RKcd|kF<TgQdCCf0@4x(8Fdo(+G0$N=OG1OwW^hc(&;K<UUnG8_
z&!R&bChH53TnB`^3y?0H;S6P}$=6BV#>Vm=0mwGFc7Jq(bjxVtwAv%!I$XX)fgter
z`y6cj71<Hj1aegtc|tHIG+7EIG+Fi}G+E>%H2F>ly)yFy<Dr+FO!7tA2nJ0y`UkwK
zlbd>Qg@7z~5;}K=7c#g0kAdkOa@9`LVSTlGhqnyPhqR?*_}kjO#RI=Zq}V};{@#0+
z1h?4{Nk-h+tOcR9f%>ykQDlvp<QZ#R`k;1;TI;Z!7C3?CK6EBRo;pSamrUZzAL{o1
z%8zwv*&8^>@;hk(X%Ru>i|P;9OX6QUdBnaS3f=3zAILmGj$W_+UN4D_^c&WVfwj77
z#sYRWrc=ucpzOQ7;j=AUyh=&N2|@91J^hF}n0y`RqqVxC6x%ZCM3s3<pvhL_CgDW&
zI>{{FD%vH|nu8Ntu~-aHQnEljr}pL#=`Lho68ihF8iZACYg7#k4d_CHQMyJg`jdGx
ziP304-!Zzmrg8INQUZx<zgcF$5^K}GkWRQ@#N6IOx`v1BTe*i4oaf0?4{O0%Q6MqV
z!{qBCG-(0R%Y?7_h1Ju9Cccvi9Xg=y+|gw0AJZg#mvMFZgeLqy^X)3#`(&F1(wC{H
z$!nkvQ}BVRD*P~9URe0zfk<}W6isREOx)B<URVSwI2PU=Ozd2K80rK(4e_Xf5f`i2
z;~aKXBK`?G(CwSB12m;88?PM5#%_~voW{nf=h^toCpP}t$Y3gndQ{h>1Wraf_UhbG
zNqHWYvKe3CAL=DgFJx;_QjU}|gg!pvV3o^+F&{IU!#i?=#es8luMo}x%+bLd9yGD=
z2@K%3y-HF<kwOKb;!rRDuGa`-Az?s^mH?rk?{&ghREOa^@CIQl#tdx{d)qLsYvfIm
zU<pp394rXwJ^2=Syc9ofQDeLTo98VEk^T-)MyFU&Fsw-u5(-NR;lX=>L&U*B_ef#O
z*n~h08N>(zpwY{bQo@VIJYC2Wi(mm>LXm*a<NJi>mXS2eYvmUQ3j#v|&pjl(6_}@i
z@-sZX_l-w{8-ux80-iuPLm+~7Ibnj3vU0*-S(6*#<0BOK^IujFE;^5kLQ9w%-PIf{
z76pn!ged;}m?T=orU9)4eD8Y6)Si-L=v*%fdIGC@sq~+bRB>z~gcR-_?JEfnod`yu
zIpodq^5^$_PB>%@NfmNtdwGYt^?yNF<o7HpknLuJUlQJWwmhK0NX~M{ydqq5;1~s1
zDBIhnRuL9Dhm1lq$P#<|311TiI-HCG$^#jE@31$7#SUdgdc?9?_?B?k7%ol<c)rk5
zC|DqfeMfkk+46uU<jtAxEe;6e4Yo?CChVW;v%{@+y(etAOvMD)H%RXAgC7WYH|8n}
zc(c9ZHQA~fbrGVHIsk9c@78bKh}fYCxT_EO7miK*NnWadwt}nvGtRD~<b_3)f@3ka
zqX~944)Fd9n)H6(@04f-$HKjp_a8YOVK0?vq|>7~1;=8M^_U6r8YA%vjz!X7zrFIp
zB1yrq5Sa-md0~;F;8=Lu^u~^!{<`i=S8yzXOk>QY{o-$44?Bjj!avsjne{NVfsHmj
z*|qV=Vs;KU6Fy;rbmtaQ$=S9qnF|+GI*!Y~1w7##tqst#(Z3DY3jl6APq_nT!S`$j
z5We*DJ&*~PYuf|w`<;tHDx9ksgM}NdOTaT-<TmM{2Pg&C;X+&+prct-24bNc?ZEM8
z){lS-EY}$PnwnJ(R>IZg4&c(J<xhYKG%qj#DU}DF0QT~Q=PKn-0DEh}6AQa%-~_C=
zGic&tRSEQ)p-uUL^9^1A_9}*ZK5;KW7?hz6*jBmn71+nr=J8bP4Y&atW&u=(ro92X
zpg6|hu*UJXfW4JKsgv3}unx*=0>Z++z5_R*WL-hL<)Uh!0}E>lay^z+gMn~4%MjcO
zy6_%Mg5?^6X6lijzyr9LVg#(BCw>JpnN}>=mHHLjg=>I@;OCsjUqKWU(i}`nxp<QS
zT0#Cv$3iP4FuHsMHiHQy{=PX@5$^j|xU>eW1rJ0?8?_cp)*VR<yA<yCXG++9?~bd7
z9pyiV!^J_&W#RH&Mn=O92}cY({NU%6E`6re-p;#?x3i_&dHx6mc`hRpct~8_iv0yg
z=nE06YO94mb=yd`^9Z73p@YyPs%HPjZ2pdD?2<f@sCG=SgRp@7h^<d+W0#JX;E9I)
z`<*C~r5e)KiPPJ^l8zy$Z{Qe$f8RG|z)`l-D(bSWX<y?s_5vTWR0YIP*;+83+Ze!D
z-MfPM4F4TqUL7%nJO@cL#=RT!gnhA)l_j9j61m_bYe>KflAReJa7^M!knF^`gJZ}@
zNSZL7;TSRjlE#daIEFk7$u^9?IEE}_5|cF^@EDS&j2AhEs|w!%Z5W4g3~3HYBgVHJ
zL)tT3o^8ip81n!9KY5J>RRtdlS@}V(^1`Bpf@9&}V*5f~ShQAfET%;EHkB6^W(tl)
zY<|@&d128-!LhJhHP={PSXe1I7Ir<q{E;Jr?^@rqQ*bPXM0DvcuYTdE;8;{@7Qd4h
z7C$IB79Ku_O67%xtAb+@)9tFYys&Una4ZgtNmiB@7M==@#b(vB*hKcPuY3C{I2Oix
z!B~0qi$Dd(qT1)V+|0{nD>xQMqt4xySHFl-a4Z(+l=P7o7SRfh#eq`mXY#@#PQkI*
z{%hn~d0`Q+;8^TSFie#f7D)<@MbGi?1LcK9ih^TtCwow$ys$`Da4g1kov^yDbu`>u
zHLf}op`@IMHwd5wrysQ54HbH4ePlO%l$5t(p1OeNFNTiwpz&@GCA?Foysd@_-SaWl
zw{}ekGpQC+ED{Hb{RM-X66SWygoeE$R3<MRS(Umf6aEg&hnA?KFmJvv&_ji=e#R^n
z0rY)0%eNVMz7s!(_O<Xi-#fH9;q0p6gb2O)-chQAlZ-jAb>aM3$ZDCtQiCv4FcX@|
z&W5>mY7xdB%z(np_C^`gwFzr4W;OA(I<89|rq-mND-Z;Di3(a0*1j4RW2NhRS&y*N
zFsr#x6gq=15J@*kmG@&#vtTdiz0mimKAQzU{Wtm-fo~un|NZYkSkuA&YkNv7l$W|a
zrr_#!Q~2l+^1>oV!Lj(Y?QuhSVNsyqSeWfh9VRa<iWD4+h)owy$_tC@3Xa8y-zT}t
z3yWd}$Kt4dMYO!IC|7VSwmovwl@}H-6da3v*(-ur)8H+A&Ua?6G&KX9ylY*-ROlnX
z3Y?#7)C1^4lSLzNrdv`^=5AGJYP<b;FR&ll<h2HZ>!Yl}IB1Y*1TNX+_5qemTAlsZ
zY`{`z-Pam?rM}pJFlaGn1$Mt`(~mi#+za$~@v{Rh;6X7n@O!(x9B>dCM|J^{_e<=-
zRZV1HyR+<>17J<EEG^ZzfCI(p07jh_4q)yVwFaW(U`LPxpPB$(aaSiGhP4@hwM}dW
zVZ*Lb`A-G|);{c`K+^@p!nB59UdN|H0Be92{&n6^@CN;41Dh|b9|{tnMPFB-so8Bf
z7zW#B1hQ1-jsR}3TtjgGz0XK&#%4P3+9==x4Jq4$>{}_WAdzY2>lgz!FqpAaE+6MT
z8SI0`eTE<;>C<E|7k)GXVxFEmaAj<rHy;*xfbOuFrXc3lF)v^T;cEkiE*anrDxjH}
zA+QbL@PQ$;!tMbcMb6@bvrO9}vRr+DGkj_VwCqxS01sO3wg-1I-(8nZ6~F6)yv9Pc
zf{%r_^pJdcVF8XQwu$G6-t-1}VWFzvSX`KTQEu~y77C7qLrzH^Yx>LfZ>VsBpvp2~
zE?#D|4|^bl97Dz@HpsDK@H<Rw%G}J%B-V%8*MzyGnIWwq*_OGlnIT6pWD@fk{_|tV
z?Szbmq#1LeGxH<`l5Lo~of$F@lC7C*o*D8MB#oIHpBa+X`edmJ9||F-pRp1qYgM2J
z)apje?a)kKR>_l9Dc}jY`plit43|BuLe`)_9P>sX>rVJM4Owggr<jrjWv{w2c@^ZJ
zy!1kA1s@A4JzkEK7Zzp;j)hw_S8gU-T@)OP`K2$g*E?vAVu1#AZC6~(*%9~*PU)CH
z=<hp9Vui6X!=*Lg_|;&Pv{A>e&`B2*NDOs2^Fx3=dRT41u9c%RP)w+O#%O`wvUSoi
z0(CHZ^o+Ef#NXF;SDAj&fVK}r5;UsqL_`v!Hn8nJgWq}Xs7w_8?C9A{uhdFrxmd0q
z%tWweBpf+DC5E5(l(;iqi-`xb%kb9~3Z$?7{hn08XX4$2t(kZzV=4F(MoBt<U><3%
ytV{pd(KE7hL(0=Ju{d1&z*s%sv9|$Gm+N6W_@j;qB>ty;$I5O|4ejIH<^KTJnF=ic

literal 0
HcmV?d00001


From 2a83ea4899be59f276f36d3779ff25de8a954b2b Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Thu, 18 Jul 2024 10:17:44 +0200
Subject: [PATCH 87/95] Added tests.

---
 .../io/abinit/Fe_magmoms_collinear_GSR.nc     | Bin 0 -> 10097271 bytes
 tests/io/abinit/test_netcdf.py                |  17 +++++++++++++++++
 2 files changed, 17 insertions(+)
 create mode 100644 tests/files/io/abinit/Fe_magmoms_collinear_GSR.nc

diff --git a/tests/files/io/abinit/Fe_magmoms_collinear_GSR.nc b/tests/files/io/abinit/Fe_magmoms_collinear_GSR.nc
new file mode 100644
index 0000000000000000000000000000000000000000..c549c64149601ed32f382f70f3123c8659055221
GIT binary patch
literal 10097271
zcmeF%4UAkzVF2LS+r9WFXUBHp*l|p}c8<p3$38o05)$Fq@%d!a#I}5{T2bI~KJWRK
z+Pm)Ep3iA386iLkDilG01ObhrL`8`H&^A?DQIXOF5&;4tgoublRHal6LZu)mN{C?I
z&zueCU|(tr4!*Iy^XBcm_vU@`^WMz*uATh@ix#e0*foECNZ}`Cm|FIsd{<xj#gjjp
zx_-~j{(W7GCM#X*@}1ScDZjgYMX~X{GG4i|NH6RPm27LtlI-(eyRy#^UROk+CqH#H
z^o04L7Q$%raARn+J$_`k6E2QfE{gxMBX;Z`9H{ReZnghta=6tQ?%5UMNvq+K{LiUJ
z4IOKYPc+-Du(ZA=J7Em<uws5#aUyPYRbt5ZWrr8xnrjBP_H50rGF^!6?bfkIs}s*M
zkr!f3%$XHptkXGq<Hn6sQ&Srnor%#6jmeE!d5hvsZ0xCrc#dl5E^cL{eXx-qenENo
zwgb&pv(xjc5X)7Kcb4DqaK3Z8)Y&~})sS6oQ{RS78?N23DP$)o!>Yf1rn{(sP^ny!
z?ac0}G|i97_Ej&*Zg1(@nF8H;WmFf;UzX*lR`QF*BU05bU!9{>t06UkpO1T9nO`9m
zDlh-`Tel4k=C_$uZ&r~0UAOJnJ-BPn?xDf$+iu-a*899_c33nlqL7^?BVQbAK33Dv
z?nY<i;OMpe%_Gf&VM#1bs=IV=G2hRHzMm|9ZqN3ezmv**!Hbr;XnF^3{^R@%gXuiQ
zC1UFShyQ&^cBY=!7tN}y!QI<#+mYYe)|e+N$NsVAL_Pi;uD2SU?fnDwgUut2R@U6=
z2PQl9R=acZt7F6C&EW%w8yo5=Y!1(U<@PP-qV|gW`MbmS#xjNQ-uyF!<WPH2hnHA)
zkC#v{sqXTAwzw?fDbdvZ|F(8uaBxT1vZ~nI)g8j~Su1&dUi_%UM*m!PY-K?R|94^B
z=!zddh<U;f;+{~sKZG|eiW}d5=%%Y<6vHpC2KN>P2q`{u|0`<nb;nO%gY(XH4Zgn|
zLS9l0<~{H<HF)6VfA!qJ&Rw^JH1cN(Tgp-YQ#Tcz?VfMnljA&nadE3#Z!F^8eMS7;
zLq)vh-XdOj?;{@_z4VFmUY9rYg%v*@XrA}$)UOH4-n8oD=kq$7`|=QeIRB>XaVZcW
zK!5-N0>4=T`OEe%yyY9WX7jY?w|sqS_dkB~=G{+TTPY?aH=Ht^ET?L5c2<P5eVu*x
z9~SR$=W#-EerIUc%x+p*_`LP@uYLMl87>a*exxwmS5{@3)Gax8Q-WV9!(wXrXI;Ph
zigRUH4M+c>FpN{gJS4;JUsJ<uQXIkqV^96XOv5xHr1;EzIV}x!vT1e<X_X`?p2MY~
z^V<?P&8|0RQ{)FHHxA7-%qPI{+Z3O@;qlTiu4m<8&KYi=onf|ebNut)d0Sz4>JsJj
zv!s+bvthABa>3ElKT}?OvF{}=a=q~XSt7~n_cTi+4}IdhM+f%p+#52Ou8=)?%aE2;
zpDh=!(kfWkT4pHMQ9>D~RrYlJi^Z|Gre<0$ao1y9d%RGrg`<D}qdRZezq3ECQpbE3
z#_tZUe|mZPHeKbF@4E2jJl6$Tu8Z<qcmHp(lG7bhu6OKtboIc_{-0d{dg87Vk5$r`
z5$27wj~qSRIR43U{HfH^K(uJ$jw1)!hldU~T8BDg?XrDTYN_-qM#hH6hetY%@u7*%
zc(Zk=%(<x;?LwuNn$#7o$s-41w)W`I$nbclG0_}u4IONbH%5vj{8GJAOQl+U@__Ni
z!O4-v!I-^V$erk4TF_Q%<%Po1li82ObGFAP?p&7gl#M1-+pWeIvc>xtDz&V(vrz3!
zwU;a}wkx$X2y}PG#v6_Om!|#Y7!hit?aA@?T#<G!EH>iq=CQ_Cv)>?MsMNBh&@5CZ
zn#WhJEw(GQv^d^9(TG1?ykTA1pRJH)p}WyMG}gKA$|6;%rM6mYHCv5mdeiQ-epKx=
zTI+u+?M=<Ld$bj6>+n^@{^E0BFt(*IR@Pd&l@zC(wYW5TJk(>dsQ#m$ELvP#Z_h)D
z@A=vT-M8$&bs%&PzagIT!FaQmht`P;tKrdTdU-hUU;i>Md_Fo~5&rWNk1WVnfH#Nt
z-TC-}&=>3Es_=X7*u5|;j}_e)ez<pSPuLXCvL@_X`q<*|s#p=1g%AG8_ZEjgkGH=r
zyz|X#E(+g|d3(d3-aWi5+#N5mGCX?g$CihoSXY;aC!YS|^6;_vE6e3!@3VKV2<_N3
zdc&5+Kd%aJk0q;zuROeWb@*(&*_C1c#C@y7U&m@#A3ojt@-^Y9*gDsQ4}7Y#CRAhI
z%fi(++`cY6883WA82#4Jm0?%RyEcse_{5drg=lbTxNGlU_J*foqq{78`Gf1PFJ*r7
zqP+f7zly(VM1fUhvx%D<<G=dJA#P7hzG8Z!67Gn}P1A2I;p6!MsUL?YW3u<;uW1E)
z>Z{@6*fcMl{vj+}9g{1=bVJ@2lPf~%li~OCWa^8dogbSzVR(CfZ0dXABY84)x$sba
zZ0c&^3;D6BkA?rpGna!<y#3gKSBG-Ei8q(G=W?J4VQ)-c6@LRQ!&FSJ%f<2?_r~Pa
z@t(@?nLKm(>ud=B9h1H3@e;zK*kCurwpWImVsc%CFT)#SvM=_7GQ2A$SHyCa;enW3
z9bT4_59i5pAd9z<cgJ!7i$CS&$$H8>nJ2&fmj8Kmxo774SIm)z6rb(8!w245j52d}
zK6>r!-oA>)I<oJs_suj+ogl?$Hcaz?50`x)wX!+)4*T1)Q_TAKEnlkKHq$T-N+~|G
zVet-o+c)NTJG^dog2k}-vgbbcPcseEaGT;Y8>V*nSlJHKs59r<;q|jq%$_F0?HBHt
zX_#IlQ+)P@&y<Gsd^|n*Uk2vPoc@N{8D@{*Zyk7O<xIm8V)_Ap_J+0cC7^e%8op+B
zhS__|b)Vh$rJ085Z79WOZ@9iZWc?g9+|)Na!|Y}6!L3)GW{q<}eBH}JiqGC~Z)%6-
zYtbAV4>w;o%ja_ThTQem{?``m@YJ=Xx4f-**G%!54U6aUm$wxEN98=e9~KvClux^{
zysE?O+D<+dn4Ub8XNb|EzCXC{WXcu+0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK;WnB
z&_PbsP!xdS_e=+xm=F*UB+OZa1VadMz#htzRMJ3io8FT69JvICF2e~k;>bma0jI2i
znF{x&umqBCdd{EI-j4tQ0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly@Kgo%-|y{C4qvC=e>R!Sf86X(i^Vi}
zQHSnqC{L^Ked~TSEtb;m<^3)WeI1T3wm;vEr^TzZUT$We%5c_vsQR+~SjJ&CRPlT#
zXUi#D7?au1Hu3gdE>=>p`nV`#R~^+=+}_RMYX0IF9<@!^hAIs4?XPcl>uHf6xj1Gg
zU0eTazFg*JEuGpJo7mN%?aT4v&)>OTPxXU0{IBElt6aQE#pZ*1^QNhWeqOd+)z5~y
z4e{VQ_Zz7%LKnNQfAaV*dv^k0M^PY*zjG2ofN&E)cp;zxLP$b5qQE5N05k+7pa|+P
znR!VD=3?GVE&)+d@mOU&(FH|6bzMZ3L-5>%Ra89Ij}>&m6BLidMffX<tk=J)yKD0D
zl7R`C;D+zl$(wpr)m`2F>+0_6?t1U-S0-=Y+TFIQ))h9#JwHx)&q;Y<ioW)~khk{(
zDQ|L_H=(PxvVD2q1<l>P?JF*Sw8+l$PCI$Q86$TbH)2G-Jw}cgG2+t8_Rn)tIBHxr
zBFo}d4M8?$yBLf*B)-qa?V3kMd|`gEDbgf+?3axW*`r2ge;s6)FfUF&D%(Aq5MEjH
zl4@UT+w$4-ySsba+Ph*+$tI4=@=~&_lEvl9=NKkRVXUGP7RUIgZ0BrZEM~zer!HKw
z^pw+<G%r47>6uyFJQKq!Zun5xCQFH>9d~Ex72fZ@+u4_#Hvi-o4XoNBAu$fS7OOa+
zBQAEF<BT}RGZrpdc*epd^A{F#JUZ+^agJ>*eJ!<W-}+g%wRcv#YGGSv<DP20(w>yh
zHT?O~&KG_$F42UAK|joSr?4(Tw|U9@(|cnT>I?fqzIhG|BZv8CtE#<mPRGxh)|IOs
zKYRMI(`Qaw*|z+s<7ZBvIcxgNNoW7x>xvD3Y~6;RP|h)hqjrzhyG%Y{U^DDBF5BzX
zVXQGDW6r4UCx&$$mHnjuefg9hE~ighf6U-p|FAgfsBCPpD)Sf5Te>t~g=iO7Vf}_&
zI)C2ch1rC2itRk6m|)4gQy1pr&n?G4b7gz268^VT!Ya>Su&6TNU0K%OSLy2RTc5S6
zrMJChSx0qxr5t9?$|i&b8kyTpC~S-BxS+kWy=}va7-m=;|1Q7y?qfDKOqDZ*Lo*zg
z9WwF#q2w(4P5w8_lHvGm#IQ1R^9+lV#6!1E?Hn${?X&(}3d4~lelpzQS!x&#KVkUp
z%*&3+4-Zp{U1W!17paA_Om}b3%J$ZLM;R5yj62raYVDEsdB?>Gi{bpXzHp$b%&JtT
zgx%rHYOSwQY47dss+>4~ekGizS~@z~TPyLbc6d*BN7!}NRog1dtG&J5oh>WE&K5FT
zyTdqL)t25$OIKUi*SZcLNEtuAt0@1N@UGSqN|+hu5@wc{*wQz%G9&z(o$rWU%fjR{
zD>G-6W5%)8k2$Mx%voW~INgeB-|FQT%&Ht7O75!lReM6}%zSR~w0&e=MwoS5wJW?2
zbBe3d(syK0-1vN^M^<L#i%=AGWGHI<l)mncRlT(%E8&3IcKFO0ktby5rG)JDxidoU
z?6AaP#$n`H<EP|@qSltK%Cc&uR;_kb`noGCs~tW0foOG0tvDF9_O-7HXSue@<niOD
zRL)#kt+cLe=~_{(Rl1jlDdM~<ExpxB-^yzE+uhZ%HkPxzWmR`?rKh{MuVq<#M|<De
z>Cq~#XITEQ-o<)`_XF!WyM8@qZ?K-T*OP_O<8~=$9AcGO)8mTG7;rqQ*cQbMLL`n;
zQXUl|aVy3l=R7LRCN0;|_0xq&-E>EXY2uUv(;Zzm-7$6R6W-TNc1)#qVQ=5mW2etJ
zr0!iPCZG2)v5fIk#*e?Cr?0!GuM)O-tk;z?Iy=OcuI%pbXsfL5?!BNAHpl8}N5`~$
z<E(A3hV<6%u5bcfQSEB2R(g87!-=A^Hon>#&LT5sOrKF~>B_95$B*x6SsjzxR#axi
zj1aB$ge|eGSfzY#D$h#G!$u1&n!eCXuJrWx_H@_cc8=Th`5~xQs%t`vwl8k$_50HJ
z+-3crDZSNNe@9;}R)bKps%u(W`$7TL3;SC-Vp^PdgI%vuPB3kwk}9?CVuub3+uj#u
z+20fP-xZb4{;>1MTHD{#6DF=z+s2RYZf%W>VfQU7Wmuw_scuYJP+i{M)gGI$d9@9T
za6vdqgcfyWMQ?lC_)6D`;2tVw{1-RGsr{`h!@_oldA9V{!WsCqh_ET1>0u*oTzY<i
zFh1<Q-JM|{?_1l`61K{EqcDej@5}Q;Yas4QYkR7dnbQJK7`44Nt+J>(eob%K?=~39
z=`N_Q4Yi`J(%#k9-WvAKVyY<H(H-J-t63~aC?jn7`ae@DtJ^y|!WwmSbg!P4Z`^Qo
z)YB1;uwh|}Yk+)xt1UqymeRO&LYZM{%4t@#uZkNcF2NZK7o0VJ;esHSTF9})LLwXm
zN{jL9y82r?^6I$>zW%VSDy^Zuk8g>8!>o=xG_(!J_xAL*cjh36&zK%|?)0aA*<#v2
zZevD1Ma&&PzS7gv+}7S3w#>@Pfk&+D?yMfMVp(sPbJr0|yO;N^4hOX(!oe#n$q_3$
zTl)H{-ABY-qjtpUwVqmYs0z(R^uSP3t=iw#U8@{;dj6)Z`~2?au$MLWEUU(=$*#7R
z-nJtaRj04%><DAGuW7B!jFn+Z<&<#kSBr4{wQ%fQ9=2y+wYMwmC#RpdFxRg;f)4DE
zp~4+}@Np+DJn57rl`|JEJ+t|gC5uiwAtqMN4QI&yo>%1Wt83y;AKQ<W<159A6yq#!
z@2J*_aq_p#eck!0RF2Q{!@+gV?CCAbx<g&;?&yjq%vva6P9AMp7T?dFJ|mCyRy#s0
z>}8c{mE|36;W{zDNIbrBc-X1hTl+h@`)e;KX4=!z+tSh8-nG2Dm~(!~9gbS9vAl5j
z&X>Nrrmwf9Zlsp}zLnkK{BnHd?CF)0y1Uj@^YO~sAJb2t_tHG6ty*ghRWYymX*FWI
zAT|)fvemZ&rd3WlY2LIr<@9{gvMn*t5~%d`R$KbQMNnvo7YE%KZg9k!7IvOcYuehE
zhmzxnVIzmDo3I^=b9Pzo(rVZ-V>@NloGG(s=G$|@qSMbTr;htdt);UXmn7dkLIWjU
zjZMoNCwWe&6>D0%!U5s<8I`GR)#WYWxO&LIQitjLx<j+4Qtb+-fwjeCVc~1F@)TVO
zr-!wbaP|$C+Tn27w>qBWLo=z;+R_m=PH{yaVY}nmJ#K+YWl489nyl<zT@BN&KdLO9
zzbNd_>rXe~kab~ydl<78jvmv)v8+EF?!)q|h((2+B^)wR1EPCbUrVS$;WQS=%9+Gb
z^TTmi_*E?({dwKbTPCroG_|XHb<seo964iPb?0@|LX8a9M|B6gu&xolvOKi$!e!I?
zO<1>r`N3zy%~!wv!J|8Dw{?}a?oiF+<yU^Xjpy2OVe?I0G`RAStCgt>mL7S?^vb;D
zVP~!M#Un;><cr%n9>A+<cP`ptvGuYtRH0>g8>_cHSWImX8=|ePI3a~|Vp;s*GY^?o
z&NVhrBVqTlTD5mom?VsqH_mG9E4td3hogR1IID)b(h+u%{uL|pMPF8pixRH1m&dbo
zm^#d6!O~fka8_Tibaq*B3dp#W^#_-D1`0_@G;H8-$0s!D!bsh{aSMl(a7gS8v#nK@
z_xI*`?V(15#=?rcCKbhpwoH4zPls9^SLL{cOBU20rBZ8NNPqwV0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N
z0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+
z009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBly
zK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF
z5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk
z1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs
z0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZ
zfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&U
zAV7cs0RjXF5FkK+009C72oNAZfB*pk1PBlyK!5-N0t5&UAV7cs0RjXF5FkK+009C7
z2oNAZfB=D~FL2WQ(-x12lTR$l$lr&z<BDi@!_?x<$TFVNFW<FD7&S=x=!W!E{+NdJ
z#Xr0<PZ>K%`gRTJ3w9|I(sHCQm9zaI<BuOCeTRnhRL+D!(syh~Ps_7YL;4eQ*X1cY
z50YMT4>+gs%hel5Pvw`~1L?<~Sd_n8L-}d>cW+2f<?k^_`koExXO;<jHKbp9U$MRR
z9wdEILwZ{NeHzkJIr}!GkNZJU{(gg`Kc^u*m9u|CdMf9DLDDM?>8YH_4e6<z0~^xQ
z_){9vZ)qyF%Rvq4shoocNq=rbdMf{U4e6<za<?3)4{7{E8pcn{b7({Q%yLIOtRX#>
zGp!;0o*x(6<?x2|D}Gd@Pah=xh(Xe443a*xAwAWfSq<rFzDEv{K6{Y#qZ-opexO+X
zqZ`sw`Ns^Be(WIWa~jf<^Ya_hlk*E2($o4LH%R*NgQTA@NP5#C>2n83pVyFn`J;u;
ziG!riZ%9wezn~%gProb5SvW}gqK5QT&PfgF>9}`tLwed?rwo$*!iMzA{!lE>iyG3?
zadL4(`hjnGU!HPmL;Cc$73oVF($jLDHc0yE4e6<#ytpAfm2<`*=}Q~ZyUP>unGNZw
zoU;Z=f5{-}FC8TP?1uET{4Z-rPv@g^21!4+Aw8XUUfz(N%6UaYdK&+ggQPb%q^IqB
z-XQ5M4e4pV%No*CIjs%pY5cZ^^ef5}RJ9>JwWF3dq~Cj6QLk1ElD@JbJ?$^;4e4n)
z&mScHf`;_pTvp7tqal6o^2FHLke<r#8YI2DA^o^}i~X*rAwAX4GCAuh&rc~XBtU=w
zf#DT6?c@b#jNI|q5hL;o#*rgNj7V4dDIB$XHX_S*nS4N2T+>&wy~bsGy*ez$n2|AO
z)b<nei`iYiSDZQCQ7+&f`{fgi8lC-hkYPf8@i8hJ8?ItP+4C3ATe>uh7qqdwIQs>s
zoVswy(o;@b(!6y3yu}N%3857+A{&*BDJEDl@6?6)_;btg&s^DFtAzh8m9A>v`~{0D
zZS9@au3CF{S7lj$U!|+NZ++IPmfrT3WgXS&l{C!C;sT8f<?obDhzr!bq}tcowtV)2
z_RjXUY+|_8kObnw6<5+fTG99D#)e_kd`RKY498{PeobNcn{xVOIDT6(Ja+R8i<=Bh
zE3f>=jSWN9%7+v_wc)s3^ZGdAp7Lf)v9-dMDr@4XZAEeB<|)Q|G{+uu#mhG~O#5&O
zpV~0)%cHX^R~Pm0rg9r3!Li$l;AZa2d*|yp`PX+gZ)`ZDG)Upl498|;%NG2%8w|&7
zBZjj#b6=j6ujgYgJmIR14bwiH!l4=Nkj;KWQ4bF+CrtHl$8E&0vYC7GKDpue*Pgs)
zW5aYVN#W28vuy8mh2b`PUf#@lSlm$_`Qqn3QW$1+ZJW!=eKCbYHT>{JTivi|L>=@{
zae2J5T+q#Gk>vNx%X42jeI9)L!QWq1ANQUB0RjXF47b3M`7rACGMqa|_>}p@a@|!v
zzFHp^S2B0qHq`tyehQyzy2kMai>LI#!q|UcOI|Bl`fIiJmacSjVoSr*=AZnct$F)o
z=8?0q@qgI={*BvQyB6eG3ZJ^om9FDwKUg$|PA*GGt^Z-XjxSnWS3bN2t**RBLfq6F
z414wNv0~B53r@_=OFbyU-H35t{m36ij80t@p3~LexvbjT+`YVcMQ?jsb5D1BS6{7p
zRkgLRyLaYW%a-7X(Fc?TKk4|hvR@bLFk*CNDB~Zw;E^=`f#vwyb=6k3FYmh`J*pis
zdP<oyc3DeTUw7Z!$I~PSl^NqY+m33kbyU03<J1wO4=%HI>FEu(&HCC`Rm(N1-T6eC
zJau-M)LU)qZ>_d9*VcA+R{MI_Hg~r4^|rTGYxn$58aH)-c+N)S_Vu=O)jC@G!tK4<
z{iBKo`iRj}%lS`e>Fe%nuJu$~+pD$Tj8569f5e`txO}vp?pj#XP|jb*q!CkxiJjsI
z?XAtl#;T3qE{%}iybLoN8y3E0dFP(vii~phG1%JsTxI65*{m^bH*b8cnD(_44t<}y
zXzTBDTk|j!NjB@6DejCj*8QryR;<4dp6pUMbi+ITA2W;xsM_40yl&%Tf4bk3!lyPY
z4#*$4xY(KA5qG07q$B?@K1(QO^scg7%G0{uuEa&##P#;rm;US7C!TrAl5FhcI7S?P
zFe=Lq$mSQ3Ec?>9ESsFAz5v<v;q);zdt=I78ae^)mlX%VkoMB>NMxVviu~$6O!ltd
z7CDpOHNQZbJpHZZn_vB)cr)>J<KCYawrA~$3u~!Z;WH?3;+cyVWn<H+HT!5d`|p#b
z^J#Wlh)&AVSv0#hMEA|onKS!sh#r)slVrBnm@J!?rSo7mKSXDQ>QWB15IrDEr?u=I
zA$mxbPF~sPLv(VMPF2|tLUd9ntQ__j8>6X9Up75NXJ*q=ZgYrE&Qb@y?9vdO66RbE
z|0hKE52KgEzva<cDf;6OJuo{mMMrFxh4o2&^0McJ=mA;kikB@4(aBlrftRfa(Y><N
z@h-b0MEA^&O+~#cMEB0-r08`aIw^a8ihemn_svqLy6pZudR)rgBkXp2XQ>Nac6f+R
z%1%hRi}GlB#SxzVh3LN7+?2a6&z+Z|@64kors#Dcx>t7Nt!KQqOxfz^{%~t~)kB}0
zvhle;9cxoK)MM^>mlX$(t$57cs%QSqz1LnGo3DTW?{3=I@b+>mrtql^(>2S4pOwe$
zaKMj4I&%%<HOtmioH=JRpPa=b+@JpAGr!!}uo72443+$E=qE75egv<5^|oCP!-eo>
zwLpuL!knA`<68smr~Je)GIYi$D^ci@Pz)P|g=wX!><2zKn;jmS{WXj>W~cmF_#xrA
zR1P0FDb>-p{<5f}Czm;?j*cAssoKIg>Zok@a8Dz26iFQ;=684ZwzYS)^i^vcc8}OZ
zH<EDX$ycLjcbz@0*vP3{Vipe61H&$NT{?5XB0p)295rG@I`cFd43<7>LKLX)wJ~OV
zVG>TS@y(^hqEtFIUEiK$kIg$7Z<a>mLQe{d5Emo9ip6-%{B_}dJOP(OSi&$&{_ZWy
zig#sl2sRauU2N8mk>y*mF<##dC*`HG>cjXx#p8IX>=eedl%K*hUYbXW*N5?aD!YEV
z_&!Y+!}`29O&n5snm)#hoZ@eqCWV{IOVgyVew>(AKcu`gzs7j|eA0CF<D~a7Oyj2U
zQdmDuOiSZ#YMyDD`tcg4Pt(=UFOE|`ZOW^kwtl+!KFy<koRro$eVTSt<EFGU{}it;
zBjq)gpW<<vG><f0eO}714;#yjd1;yy)|Z*eP2;8MV>}KqKTVh7Y5EwCL&~o&E2gJu
z>&r~z#{4+Mcq*@P{7sb?r)eBNrlp~={8UC`n8uG`nx-*K<D_Y0ei}BF7t`vOEsYbW
zNoAz8G;S&{h4uOIeVR6vo5qV_Dx*G3@6-4(p2kgKOiM%kc=c)NeGKDtacE4d&rA7@
z>zT?=VVb6~tj6hLeo9MWnn&ZbF<zfnKYmP)LrP22#<ci8rl(g*OXJk%r?fau8XD75
zJeBus2-7-k7*3p9#BXnUy5XyKzy72L)?L=LLs@WY1Dzh?vDp*t;!w1O#*P><&@OCj
z^EAfGw)PO)g+&A8=bc46=(WX6hjQhz<*mZh4w^6}uI{L8hoWb1d>+u<+q1I0HSgaW
zTTdgyYi(#}X3J}*ynUc`7#gD?D>OHgRSKWF^_N=1-`qKtk^1(ozhZlm*6_SI{${oR
z(qg4B+|n!CeQhQCIkC(*Jg*3b^!Hn@Iq)9_ECy;vnn`MOHpVxvb|j~}N~gWcC3{A$
z8luzsHu6>7MHSuTRm17u-=S&1V(@zLw62(bS+0A!ni|5o&x=f3R7c`E6uaj5a=i!Y
zNYTeF&SBHTZs%S7gN-fHQ6hyy-$$+)S-{_3&h8mm|9EUD*8ltqi`fsX|K{u?e{SCO
z_5q8nypNn$K8Ae8_mNmJ3#*k~PqL33@bJqfZ)}ljbvj-&#-HBt;-2y@!)DZ(EkB>c
z4-~9FUQDe$iN(WHXZ@dem$qQLq^}q?-Tj;ps#rWBm7h)N?`rR><>#XKq(7dEipRp0
zJY&LX#pg!$3^zx@UR!Hz>8LjMbvKufj*E$R*~Hm+Q)jMFb{HNFt%`^D{L{ONn7;%F
z5ct~&#KT?vFnIj_@>=Mr!y{W}96e*sk;lxLS)J21>)1K7XUv{G>!_Avs<UPv+jiva
zmKXf%x0Zb5{zsbLyZ?J$xvb?wx4nMOxF_Cu=tE5tzkBtY58dO@rajAWuQFWwk{7<=
z<f|^d?c>?BS8ex?uWRZr;~y;JtIGI?%J_{-@1OqVk3QV=$uj)+X_MaastfOLy160#
z>E_?O{hDc4H2wI+9q0c1?hBeeQ^tQ<#^=2GpGMwy%(YFQ`NoHLo4IUF(~S+|r~J>C
z`Mb=$zi-V?A8C5^PFL^pyW2i^+kH>`{ktE2$wN)^e*KGItqbe*f-*d=3@<(V<2#)5
zlULt1`L<VG_sHzanqFVV_b%gaD&zZ=@qc^s!4K~E*<Un$z6_80;T0eL&7Aw2ZY$%*
zmhpXWyXx!{zVm^mKh0YDozH!;qiMe~KH|tCeoOYlk4*XRPc*&zo=cBD>2t4YdQO=?
zs?7hFGXLr_e^Ir*hHUx!;V!ROqQUCrL34}z*>ivJ*Bd|b$R5qNxBt&O5B}sSH=X%{
zKhA$!|BJp>*6Yxbqs;%~3HPpEa_f%=($gC6)^X`4Pq_c;^o;q^GJSpc^B-Nh_r=FG
zWj`sy2g@)Ou!(TPeuUx4`h<t(zhK1Z^ca6^ttUQ%IdJ=;1v6rFdZ535>f_eB{y9zT
zZFoV^({TFuG(mdgzf+OZyt>-HVr5_L{z++sBg&<kxW3C`tuH?I`R{$wDCweNhcIom
zYgJ1}f3^09eN%3Fs<A_NYioZ`(PwY;!6`R&8`!zlSq&e{?OM@XYh79GtWJDx8YA^2
z*lqm+R69aP$==XsZ@=fIv1XTxIbnIVx3j&u+Ewjcv3Bazl$|;p>@+Z&)$MJ4D`y{)
zMo3){Mz@7^n|o+VPF)d3wXbPid{|07ww&3R&}(x|>*%9W`kXR-Y*^Lqp1z4kr;O*9
z8RL4Yy?w1Mwd#Jyq^#6oVcg1UOWX49-p;AV7Fqcud0(P2AARVg=Vix*3*vpVmEZWp
z^6Vp_xxQca^=V)EaJENil<t{LeExgCpS^Bk?9*_?KE=HDS~~Lm`Mat2?^P5y^;72+
zZ=O5mKZ`f}AA9DtZ!8y0@V`+Y?@Ki1kC%LBd3JlaSGa%ny4CkDFZ;GU{L_W)*&|`2
z@0ES0<)ZVm_w5=x8uefO+zYa+@~UvcPp-ZoD>@0i?b6qGW<}4OLyvo5Puc(Fm1q9^
z!t8=@+47w1@bRzc&2GsjyKe3t{aMqFv7gR6CvCsF?1gjRWhbo8z8}WjC;LV3S663O
zgb%@o>iCv}*JL+`8Sk6D_lqA~TlOQ`>s5=_WkolcJzsv;#buwjIT!DCNj4+gPB|ny
zs`GQN$!g*40ohgAD=y3S2<?jfvd^7+;bqy9d~xQU^6rp2K33=#zxK<QWz)mky|c<Y
z&wqXP=Wva>Pxj@GQE$lJ5lWbuopojV<=KT{@7OQ<>MgH+OLj}R>9tq($jATsciH8k
zuuAr|*Y0{nc1Y-1cW8Fj9fyRsVT8T22d;nn71>4G$5}jf)BJa5SA;d*Kby1S`&VUO
z4(m24d+6NbuFl>QX1rhaf!mgTAp5VdkOyV2$nO4N_U?SLX}9ljO*SRWcv7}{TKk8y
z^TK3%WH-L;q7P@Mh01hj_Vz=+^R_LkRRdS-VMU6&o#_fag-`DaeNB0{Vs5#3&&XY!
zc!geEavxM)au3|qd8)fwD;`+2{__O`cXCo|G+8vppZYFWu{iH2Zx+0^LE}mK0c`pG
zig=?ailqDB6N>xa7c{q3d#YV+)vmt$rbAq(`0DD;gYfRtkACXg1NCBdNXTLziN<x0
zH!I>WSo-GGo5Jb&I~3=Q4;MubJSTXPzPVf8Um`h$gG?445^OkhUwLr*7k_p6$9Mb4
znA>06G3~3Lf5qds{bFJfUUJJ}dHni|W<U7&rT^J<<G&x3ho9X4m^}Q+p6jwt{q+8(
zhs*E<bI<(5Wv~2o(+S@y!h>FZRvy3ceb*g2?&D)_zje|Z&iT!X$8THx-uoZAWbWg)
z-Mvo{{_4W*9{RgS?r!@0c6(fW$_MXln*Zx-U*GZ0A2faX`0MiUm(RcAmT9m5ant9{
z{lS+HxcMhd=RVN0_tdXH)--*WYsY>6oZmJ5b6NiFW%)B+R+M{a8K&~TT9%)^=M#Ck
zqs#EO4duV1EWb9XDE}j6`5!CGzqDNbAC=4hi*osIF3W#$x%{`3%l|}K{>|m`&ne4q
z*`p}`rUsu?4L<jm<=;@2e@0pUXUp<`RhEBaS^m{!`Fs5NpK_lY%JM%|F8^Vr%Ry!M
za9RG1W%+-3_l7<XmgV18mfv5Ne?jT<*|Pjkl;y8$@JY*mOIiMj<?>%wF8^a?`L~zl
z|4Ui^k+Tb*JIng{(z1R&Sk}*1mG$#uW&OOSte+n(>*vqPdih90{hVLc&tuE_x!2cM
z9I$lFnA?AH{^j4RZU6Xf3wAETn{R$&9)EbkAus;?W%o99w;q~@fBfuWd3g6x_rLdz
zFMFWrdu8~s2fu#$n1B9t)9mhV<l*g46yZ6)KJ|Mqzi7<u<9~U=4WHTV@!MuU@AJQD
z`PJ`lYrXb!d3fZS)ss(o{ypJY=1c!{#N7LuF1qO4@9y%;A2!YT*30woZNGij!k=Ay
zf79x7*G?L}_fMPV%$eBnnR_2=di)<gf8pC+^Sh?A%JO$D%m4N-i*mnJhNqR~PbkYj
z=is8;wlaK2S^h<3`Nx#y@A~1Q{IvW#l;s~;F8|7M`BV8L%JSEi%fGN;`Cr?x{NH`=
zrprH~EWfiX{{`jpk15OVF3Uf$EdQ<L@~>+sf9aJ)`K_hTPUZ4{y>z*=4Cj~Sk1or9
zS?SVRhHos(e|1^@QKio=gZQNFyP{nFlgjePmgV=9%YR(C{BJ4Ce_dIAQ(69v*B8rQ
zDeLEdm-TaTSwH`&te-zA>*s}K{rp{7KkqB+<qym7y0U&AUe?b$%KBNH5!PSFr!z#l
zUQhAszkmJvet+!bbbX$Zv-B)Jv<ma*?t_IhXH1_tefIR3p&^-l?blbu(X!w7{pGJQ
z+|&?9SX8b2&4*&yX3Q<Z=g*BN(w>f%u4?n@mQ~f-uq<Cu_Ca$`4{u&N$SdZ>=S(?V
z2#X;t*ZP)9%1JGk`uLRZKXJ+V|NWx5DJ_P7o3_x{@_UlrQ7+05TF_g$Ej014kL@^M
zF>t*Q)#H%DQRCtU2p28+b{Ml=3`WH(qVO5j^d(yVb!ChWOfrO3n-|C5qDS6wYZtA|
z%T^Vw%z=x8bdM^|V~E54=S;b7z#={s%-g|FeLau}9t~HPamXi)Z*Gl$w$0&^m)(8T
zCM=#-Z-~cAmvqH7gsPE0u-}ZQsqxY4@IFlqw@uUVmLL84;o-9QOnD8xty(;A*wrU*
z!s03W&Zm9kPtT%#Wbtl)Sl^rKX&f(ZFYCgy;dpV^lDFQKe}?VlML&q0!<TY~)5-d8
z<Xn8p(lf(7uW-B$uf4)6?g5+n{?K?<IquHlWRlMODITRd*X~|qhWA@K#9k9|7<%~I
zudbZ)*ll;5u-7d`SWG|I-=UW~<JQ<i_K~I(KK9sli{3QvXB#~)+Hg)!zx?}tyLHQN
z+REjBY%BYm`@5~{bK5Zc6!qfKrZ0Z6sF&B>IK1^UmA}K^z5LJjb>DjY_tzEShV`*A
zHuU;=#=-s9e=gMjzf3N|A0OAV)A38&hOPep<CLP@6u$1*;Vpk_FMnhCJ2nmP@+X%R
zUb<j-%Wqu%gXa!!`Kf-s;^LxSKGZvu`q@}t#Wz<VK7)y8?06*>&(^Wo9G-q<v6&a|
z8HA@>`B^`H8^z@CIw-tie}njp{KW8D5?<$qS6g_shgU7U)`ZvV!t3(zdRKVGE4z<{
z*C)a&4nGU8IL|mNs&067U)&jpOOsytXdC_6k~Zue&!TqQ<@3LG!<Jaw`7E+%|I9ny
zyd@Ujd=^=}b(iIz*b<Aoo<$bB{^G5#*b<9-o<$ZPJZ9I~8}=^?*Kwac=0%?!F*<#1
z%9!P`N7C#$#SOU;qtm_fvHi7bPs{4L$EA$)O)4>C^{S4=$ES?c>Kj*W?eA-@E?<83
z2`OuCc_bejv)Wd)HKmMs^%=F!p1CO_o@L@Nx*EQc?xJ}qd47?a?NnXUx4fsbt+|?i
zo89FnrV$pDBaH2>*4o=T-?cDh<WKQK=61Ed&SmW_wQClooJHj%+x7LVTwAMlTz68+
zIVly^m-i+6%*iR^<do4~>s!72f;&!08TozRkU6%syKPmi>#i53j2EUUdTKo(?*}hR
z8852K2p!UXxj1DkE;Gi2DQex1otn~5txI3inw^%?<2gAFqc7~~>zZ(Skz6F@f45{`
zxc6DKFFfbQTTb5+iyu6TEVjR7+*zBjcv|<1M^7oLT)ab+57(wQ+eY}<*QV|}Tox0y
zaf^H2`K$HM+T!iI;!5FZ)r;M?af>&6;o1)kSH0M88@G7;n)j?5E{lV<af_E6weq0i
z`~Om#BYQ9$`zB?nrBQZYP0fpJukB-R*3_oRW`^jbEVU%E7v|B_e#lz$XlgZ-omW#^
zq3o2JS_s+oVdTBD)G)}tl1Ec}Ap22>?v-~_%@4#ySKIWAxa@BG;&hB&6mA3Tlbw;G
z=Y{CL+0qn!RUSPvMT;J@XQk*(A$Mx_k`(=3h#r!65y(?Ug${j_va?g}ej&PF_OcW`
zHbnQ$2A%^i%}0*681kVbkA{a7#qjzNt%UBm<?zvb+E=D%(R;c%MSqk}dtQnbz35v~
z^svx*a{p{uik=dple5+oJwHSb%<ppKDR0fAJ1qa&KII6*wJ%KD#`lE}zVF+!hRb61
zHg54>XSHnVS?kj}cOJKmTU<Qv+m{Vjy;!h~TYT=g`~EawG0<lxwU$#j^nNRgOOHx<
zEE+=pjQnbQi@NTt@7Mo>HAQoO;E<hn{wSB_se(V>@}_?tg2hw!U+QS66we4kyn9~s
zUz*t8fbcZ>Fa7I(?YX{>|3JMMQ4*$b==GwnB*~lYp_FHYB%TlplJgr$Hm6>E_rWth
zx^cZo1}Pl6#hSmZ#c{7{s2-bR@y&nPc@y96k_=Kfbc>7rwiefxKT!9yju*B4p6DFT
zdU5IB*5c&yhvuG^#ftC!>hg^(;#0gh41`asy>VITvUgF~Gjr^S2dd)O@t(&0B_3&?
zY*={OuSaZbk@k%g4t*cF>Tg>wuI$-@<Ha67TQ_0Dd;H=0YyOot+%{tLX{F)VT6c4}
zo4ogni`k4Aovs4M^tJbOR1Z2crKiim?bd~#O9@lVI4k9(E5mW?y82r?Le_CFNm=PC
zaa>1dS97g>UG?ObrmS?uxc#!0T6?XzR_#0U?39--ANRPRJ^Y??_zjlg1KrKxNkRAW
z<>$RDjhC(~_gw$s@Ye3|l%YNR^h@|fosM(Th_O?89L8SI(-%IPz2@AMk*+<r56?4N
zd)9<cZeRBDl=re?nrvKqYj=M~cjvMzUXilWUOKib|1kPhuS^-~@^ozL%9h?0)sHu)
zjC7&8V_1UT@Y^+g&E382D?YU><)<sxaVh`y)|8d5Vs|Khr6-^8n{6pKUDS>(a__Ac
z8RfFq^^ZR&CdKcTPW!-R<v5M;A@mWyrraq~5kqKDZ23nfV}m00J}3?hzbSW&^UJje
zw<w-;Shd?%em{ic!qYlN9&}KFo?7ff;FuQ|c8l8GaeWJlspS`^r&<~AnmqY1sr~Zn
zx0c1UzpcfhONvb~bc^3?_xKPjhTJcDcDerX6c&ePxGr4Nxc-~dzPxJJpO?QYk=6Zn
zZaO2Ra0thTV@rfI$uoiw`w100#JetSs02^r8tmG4-n-vGy~sCaEPwMpH=X**U%vVK
zM84Vnw|s8m(o<IdbiiWZdNdvFQaJQB)fJ^jC5Xo18L1xY?^CRKO+)qAoPFe^+gJ7v
zSgfxXLq0y-&~SX%mOoo`+L^l_vn3XvdKOt+JZInAw#4Ey&mxNx{{6m1o3MCVZL2So
zF6k(fU0WP8ww1qEUHAPT50}Lq+qlK&|L@)3D8AEZ<fm`{Xm--X_+atH5A5-e*^c2R
z#q{hKzdQP$vX_S5#?Q?jxappM%JvB7n*FlJUj3JAv)#f~%AVOd%{zZ0ds*m`yifMU
zNe6x+D}FF<^+%>%mle<S)@}FoPnN$jcHmBDU7r<C3BNJE{f6vY;TwJq&K~{Q^qaDM
z!`p+hYdc<kQ?@W1!e?ZsfAzVyX2rA0FP!*;PiGhG6h~<N$J0NP70)+Mnc4aIY=^L9
z2WKbjJNjR<;@8Kr_l&$f`&LNZFB|u#^KZ|t59L;}o2LHfzhyJSqCY1)YwfGQSpKZp
z%~x&zm8|%&w0~GV<*QlolVr6wee=%jOJUr-v!9In;McOBgw@<Td&7hazFs~X{>v_J
z{(3exeCT{i_VCyDx~qH${Ox7$xhwlpa0uUYH08T@l@E?*e(RtABYPr$AUXN&pZ!Pq
zlW@zgTlwwm@vuUZvhP27%RO1~lWaRzKKh^KuhA`7{>FQ=;#b|C=(yzjS@CmdQ$KLT
zzio|uY+zqFD3(5?-#Qxdx%Hdn{*f0QN*_YIV#_Z}Lj|h)=Ha8)7Hx}x%hLE+>rD+e
z-1_V9ZB2{wCKe0wH?+8Bs21;9IJRqJi?A!?L%M(27=L<g@ykk=&A6Yr<#nVIRwUMw
z;__s6`6H(Tb!5AIJ&QkQ|8T|nK4<yHtG{P6ycSpeEi5K)VDbCcHS90-7B4#CSL@H6
z1J@m?9;EQ;)q_VH&ZR>*R?LfAXp8RI#C0g@z#Xq`xCVKudp6luzj(%m_j1F5e$oSz
z?;J7uytrIp7}e6*|KReX+!3Q&io|S(_*30IwQ7G`ckR*kl$*M@>=bT%_O9%1Kfk%P
zr=z;&C2ve4w3d_aJTO96ttWgh+50a~W3+8F#)UmA!?#=h=uK&iYB|Op`5Zz&>hQ&#
z`FEq&n%mkt4}41+Z+SW1#C*J-^`lIGTN-6WnpsyWs~D^I?P-ja<rur95e8;<$rWjw
z_HvvF^)q_&->2-fLmsgHesb|E;kjN<cVD=x+}_er`|i8a6c>~Q?ojJ#X|0BzbMNl&
z+2=hex1-G6v9G<e+T2@RRqd^{bUgRHDZi`C-!-30`IF_%T`ir}+6n(qj8u+M1cM(V
zE9H1;pGff`+^hLic@RjG3}Hvu@&jVLc{wG#ik)Hq#)Cl2ev;vmS+D$T{ET|Kzw)Em
z1y(%7#$iH$9~J)X9GZ4vmpfzOqJ?KHTrz)QbN<=&qr;7y(DKYe*ZNRf`__MmJ=Do+
zS1ml=$i~(Gdf=wMtAGBNHrzbF|McIt*DulOp@Ur<!akZ0TYrh}eB#P{PN@dG@Xo*6
zy?%-A|6`GV``GnMG%`0D>gW5@xhI8jPU-Xf@#?HT9#_9UK0d^M`Gw9U^-DCayrfH4
zc3a=*g;$k(URatq{O2i)KUBOc{(in=#l!XS_&zT2gvD`fVtpE_Rb2Nt)Q8C`G{v)r
zrrndOMn2w?{i!#*zx)oyOUtT0Av{;wysa4TV#Xnb^;;<}QhhvJ&V(<hym(}85azUb
z25Al{tS>o!nzTM1Z_eGgcHyT(@U({E-%8=CF8l09zc=t4VRIL2_|4)mtKKYr6WO1h
zdvr&A{kXK@xD$`Bqp~~7pV4`LT8Z@FG{uK8{Mq>bzIOPx#;mY}FL?LCKOcV8*`efm
z)uTfEdw;q+V%H7Bzee%8@Y~P%%>{YMZw<fOJFMrcbc{~nz<0!#>$L8g4UdE=p7zyO
z?R7%_X}>+kZFru$=_`N!!|+>#!)x|Gr+?rLi<T~3n4M6b{6~(-vOmV<|6{x)7!gie
z{}Z><h)}~H5B;~Zk>Stp!Z_LQ@{>(CR{b^}uSSGMRs3e??Buu3xiJK9d-tt74}YzR
zSC93zW>Scs@%aDug*d0wDtTA=MQU?HUL1z^SRJ2)*Dt|yLj2^r|C)MS#2Mzp@NccS
zeg6FQJw9E(uA`q*)|0x{MbQEq>KQZD)D+gQ+vG6E`uKqj@hKtx_g{VYq~TxJX`$rP
zSN{Ek;V=2{Q1a|$GyfWbCmHIE`(nc(3^R%#n{ZLQsW6<a+_d+nF#U`}il-lLNb%>L
zvh!btU*^!Teyd-8zzyYUK4nmEH2Uz3>*40LT2lQ>VST-OURaj;_|%5@At8S5g>Cs+
zDjfyxEw|c0D|f3O>(ftjB)GH{Q#@_O6u-Rsrkm>x<F!v5=EhYGL(ztqbyFdGZIPI*
z|4>g#7`||qkKXix;jdSRg$2CxSHJ(CyyRhR%^nv@uCEvI)H!D9%r_4IoZ<)S>*q8#
z#IM_XyVFBZH`H&<kHm9f7%KVSXX4s8eZsw*VRprB@3?UIx8@O{_<QFpIylW`bHm|Z
zqUm7~ZtvY?D;yDLhLU%jdDz8qnTtCn*WFU=jqfN|dqSw(@j7s)aK|BB8a6Mf_O-Sx
zpS_^Hv%M|b;ATdcAnpjEAL#1;Iy!%|HLh{vIcnNhzL|fMU^)^W^poNa#KiLSvGuR_
z2YRoT>v_Tz-^j0)VoPlE&I;*_m%{pe@WfDheSCh1e`wCNwfepAj&d)2=I&6X9-`%{
zXWL(KX1vJW#4!AOLi|psYreew7l*&(V?)U|9R6=7ZDKW^Bx(4UBkno(Z#QYj`fWU+
z{N2+_%O%<R^?TrUemTc${@VX9!@sUC3Z);v-|v4|&g3bA;h+DUFvpQocKcRd^04l?
zXM~dL_uP2#^p>>`{I-4-Q?K-tw$E2v4j%q>e10f?%m+TWCYGFzm!B$Ij+JuO6TX>c
z+Yf7dKVDeJA%*FO;fmBy!zY!k=`ta;ETdT*Qp+;MQ_C{N)0f~BV`o|Fke}jjJNakD
zwRyM!uzAPhG>7^y-CvCdhxe^nx99NJms3K?agJ$DFAVQj|KBOE%ja}Xu?}O3AM#l;
z@6?6)_pHwi<HWPZnJe3CmGHl%5<b!}f5D>4z|)4xvi`nGS9jm~tX1K+@LHC2RHvtJ
z=bv><cIhE|J{XD#!|<<He4bOkUW-Ef*8lj|y#1PL<DJj=8LaW64Bz?C3(KC`+tu|>
zPS<GzVbRNM@&Wk+_bjVqdyUKXdUaT%F(czjj@rIxK|NZ2u;|4hCl2Yc*OUC3QQmGE
z=#x8t@w}x=^G!T4OddD!`tL|yI)C2ch1rCyStTk*hB-dx56Ay^2;#PjLptZDcoIzU
z5A@ytwfZB>HI3W!Pw|P>aNbdf&wb*M!t^CqMQV5^RDQQril^_iO7ZkvRw<r7r<CHU
zg_q*#Q%NbFK8lp$>GMY^p3a~t-f`+Hjw_zB9$Qz(l3xnT9tTfS$I@Q&hq9MJYWJmD
z_9VY8_P?u^&CE9I(&C^1`Hl}ydC|s(spXu)p&R~bke(XbjNz=!GmMwCM|^JfCJa;k
zOX1KBM;}?7$^T!ehtCa$C-$Co+CYzq*z+d;mipAsCWTLJSe!4;e&>c)+-Xl9#`8rn
zqsz<A5G&&nhhek!zvsm%%64OXn}!2+z4{BqHxn&SN#C6iyI`zH(W2jInrYcZwmsz*
zKL~n$ioP;DX_=K>kfOzpXLh7$(G9jUMfV8Hb7a<)qD4R4?i4*a<W9+YQncuKdtr*c
zJ>(vk^`_{JAv!hxYT-QPz7X9%3q3fBq3Gn=pQ01P*{zbTO3~uCM^~q4(TjLZiWWad
zx;90N-xgh$qD5ERSEcCpLdpAO7p3SPp#d-{yEsLs=g~`2wCLp=8zA}65^@jBE-ho_
z&-T71MT?(qeQk;sKgs&K6#Z71c5-%EiWa~A`uY?tdI`TFMT?(2y>#b0lEB8t<aiYu
zhZGKVUszD~e@b_sw!*%!RohNS&ECAdYHF_Z#^3+q)f*pA(y=&&L;n=i;)Y&JNpWNr
ze?ekX!-RQpLAIy|;%=dU;yAN=<A>z(V@JNGPyOd@Cx76ajV;nKHHAaBIK8w;$B<{l
zBCc>@v8uN?xQ7ONF>H>-&3C{3jEybQK9$09->Nj_zn2o8u4J=!$Y%dFT(*qaDZef`
zq<riW7T^OXrS{`JW#_yb%IfuuxWwvSxI9#z^afngmMxh!3Z|U4??>vdFy0!U&4(cz
zxbk7^-xC}A&&8%p?aVa~{3dob8W>Vfh?I~zkf!+6e|YSi`ZX9=wwzMU-1=*fx~rxo
zdj7}myFS0>UtHW_7@l5er-tJDzWJpm>esceT-STcS#SMyO?_|Ey1wDo=N+)|c`6-S
zQ~1>9skHxmVUT0&HgoN;nb%+O3G|9tBVImmJjxsVabFnvvH11|vu*hks-L}Ox3ybh
zamTaB;z#HI`O8~kap$wh;=70a{PP=rnj&6G-2KkqjToJ-TPoqp?3-IchyUf(-rnxc
zmKDWU(bU#<c2@g(+pD!%R~BcQ5u?+^%*57})z0?TmX78y*0S!7+CYcn(LLo6?*DJ^
zO2DHkl5h=#fFuy^kV6E4K#(H{AD|#4V4^@o7Fa+;hGFJ~gd{VVnIr^(MFl|(B8Mm_
zmw+4rMA=0_ktiRqii#X68src;<QC*oAY1*qYckWb;Z4Yk`gVEWr#<zmySn;Mck{Zs
zs=GRK^~V!!(k)J>In$ova`vA~VrbP9l4VI#>=;hK50P;Wn@2flAyk{kbGRcC%&we~
ziqk%y@;OCqL8wQDl4iDAGF;^1X9}PNQ(%hSh8gHzOj7_YovPS}<1sX5yEsy26N$|d
zV(X+k?5W9)45!PCVGpV1BuAPp#XdapW6DUYtcrLhe}+X#YySyxXu%cCtKc<|H@zt!
zN7PWSC<24&jtBQ!>?~%4`{z5)Pat`;L<?Zo2prr(uW6~q&h_CJ44m4^d7=VL++(2;
zd*>Nt)mvnue{YEPBbs7D4PFfu@#BMyS>H?cQBU7ClrrN6`^`VvYOLWZxL51ptb*d7
zslA6yDIN=|gRmgl4=g?x69yIe!?0kwaxBh>MUKB%L?*27=f=WqGorRrdTZbEUkW(r
zJKqmD;@DrURO>y~1`fsEcX+q(`&&M4Q1{=;3X5<4TrBF86pQxBZ`|R=LeKeP&!0bE
z)LL7z`C?$MwZM%<Th>F%l{cAU*bjW%`*56ed#lRtOE!jh7ak*KHreiU6N?GkvMt#N
zk`)a@0c^;s!#0SC^LRoNT~Bk8Zb<ZCdj0g5e{PdkF(1NTzGi)X)}vWp7atY9UXUJ|
za<udj^^iQTN<0WnzNkl2AFXzg96$4UsOa@m)>n)6D(pe{loR?<7OnOcmrqMBm6KDs
zJ|9{GH<G7Szbu!^$*GSVseYL+mnT}T&xe-eQaL%*Dkt;h@<hve%QWSql;l!M@8wjJ
zFWRYDp9UUOo>Ey4qBZr|#B=(akL1cJ>7gk{t6ijzpZR1xh$cNqFM2Ph{_;tlTwbQ-
ze6oC*FPA4;tDMZIa&juy=R<4YO!DOVd}#4^qx{9CTIFQ@ij^bP=Ob6IcKItu)<=WZ
zYM0y|IlmT8RNmiwvV5YcJf-wrPN_cmJ<-Icl-|p!zx8P5lkhLD9!-5T{{B>+Qn?<Y
zHTgo{lD11ruDgB-54j$hrgCyB*QZ6x<%!lR=eIs()h=0X7t;LZsjRn8J0-crNz;_$
zuRc<~BDub6QL@v}npE8cK?RF@@BiLN;Cp<nOv_w9Y&fM~fwDb&whCo?seB=PuL%Dk
z>nAeMmvVeyp1Mz{tB?GnD4F3#KF`dsX<d1sr{})ma|<~t<IydMJ#62wWd7XpqT91Z
zY>t-(Pe?R7AALmi6$3C)AN}`A|BiC2G)OR&C_deUKChS1QK;BJ^}EZ#ezrBe^Zov>
ztBSk-r+*9jq3n+u=JSZ0H`wj&dV2ZN_@cC0lo%zVMRE)U9d1P9(Y<jY@&^rl^Jh00
zCH$fP2w)w{vp)_*y2j-2Rh}bY8Ezl3hY%?HSdGdRy)mYPzqlR%gfY>y6-6{{I}uHr
zOhnV)gy<9V65D&WIGN2x_yqIh4~Rym6OKfMK-*13TgE<0`(E_QCsliguCvoHti!W+
zSS8wqbj#SROP<(W64q}wcBoO=o>z7CYu;OE#GSpi?Ybv8T3#`<M@VI^wS9Myilwgq
z*05a~Pb`^(X>LLrx&VVJze!5%qb#>+LV~Ba@%Z1ygSBo==0A6ixYi(+TDt0<>C?Yk
z)i|H%;?h0Y{W|rG8M>*-nxMxob{$x3{@*+A&F;1Cfb>0HBsDR+f8Nxw_r?~z@&1)|
zW%!&go{5f)ej;r5u+Ba5y}7>B_UoTC-E|@=f99s$4Ht#i_sKu{vj^HltqsoK(`iUy
z{|z;K__D-p`I}~Z5Pnzed);ydEv$KG?5MM~mNz>Ev2woK^lb!gBk<Qp!1K%Mp!g2Y
z7itHuWYNufu5~I1$&~K-?KLlm4wm=+E|*VGBR4E6L|<0)FLThrrjKxoM(H9DxuM|N
z2(FF1W3FS=Qkh0-)Gwj`Ycmzr3)Qz*;24H@L~+VC2LG)-KT6;0epr3tm?EX}++iI|
z--AaLlxT*F%iRVub+yX8vr6WSLC)1@BqtuDUCq&B>E<;Yi!LTpBZR@r36Q!A4NRhM
z4XZ{q`9Q48s=>#PE)>u5m8c7mqaCGeG_b$1zUSSrkU<6tSp<{ucXazHO+4q}!LoIr
zxd~6t)pH&erbeKY=3)AC5lvXoyiEKX6}(r(boK@DgL`|=<8)OcHdcLzru=kYBk_qQ
zzE*6$+Xq$%u<uwKsMkR4Bsw2?9vW?+)~|IYN-r!PG&mNgA9&xP7Z!;I$0D}h_&o^^
zckc>ALuuHd;ZsbpA9m!sBd?w0A7}?fV`J~<1G`Zlo}L@d)6TPbI{Q<eUbx89{}zaO
zvv)aD)-U%CEvSakevv6%O#x$smVq`U&1F%pY~wYU0w{Jk(3X;v<j9!)1u-a!xFX&>
zkl`4av*b(S{6okJ5gaqR+9!=nx4pB2a*U_i6qmzgN!$1pF`gy{MmD6UD4*^m#xq`w
z<ga%T<5|I|%I~|Sx(@B83=>3#fDDX_IK78nPZY1K6*=)^^Q?-~ZI29~c;(QdEKV0n
zahmbA1*apU!gnNWk`Q(W3ye_GG5Fy?0r4gaUUlR->?pv3HwW9ywj|fd{gmf<kMfQT
z1urVTe1Lc_2wo5?ukvix@`s4~qTp6h%u32|#g6eAnTj*yN8;xem1cKbB&8^6wur;T
zog%n3ur#{?BLnYGb~sa5+T<t7^peO_OR?c~$5OU7M=0A=k*%f@<CCk)QOfnQ$c0FW
z-qG_I@umr0MdW2$(rg2c6NlCam5?*aVs#C){!FYH9s+qcbDSXFOu-9MHRs%?P7?PO
z!9}6Gw@o@ltXYB;h%ARSb;fC8yy{T~88++uGsL2`7HZGR#N?eN4o`8DR59b#%h-dI
z_s$V-ju04(yqsZHNBT%}e9Y!wh)uh19_*}`9p{OS+hyv5eS=D86<i?hQo#*S%%iO4
z3cM=4Cg^?!pP+Xi7*Z5YQOecEV1r}vK;PD8z50dC;8@%UuQ^LEEYb{)g_1b&YrU{=
z861lf{li-5g~b?yWAWV9#2~$}m|$=$7QP;pr56^t2FGIQmZ33jEXvqwHB(^qhgz+e
zyW2hZAGctSTgSh&m~VjkRHPr6wm3TZD!)*+ao?>4Ftjp21k`L>dmr#)miBdf{0GQJ
z6VTm|HSziZ_yCQn4ZwQ1$wA0N*Q;=NdRFU0aJo7>M(XHb_!0KvM@j^Q1b=k|rl1~o
z!H1_?AA<yx8xHI9HXeuEU?yz$tIwZ=$RKtK)Uq>gp9Fry)!7QiPXa$1>SUu1r{NQ<
zxCxX?ia7(d1DOk7+_*aDfFF2uAnD~_AQN?nfca-~&%;W!w!x>WT!iniVU3_t_f;2R
z391tgYlA+#1pMqLQ`8-oVFv0O37MINm*IQVEE-;G`OFmvL1A~o$Ac$bfjBfeg+jrT
zJFmh3lp79#mB(I#pV0gh1~HTS7s3d&75`Y0R|xyjQWpw~@=p}PcvP|>3|Y48dk={J
z@;}{Up%zn>UDk%pP#;Qf&0@P!^!*qi%@2!h9LriFi!E6PDa9@&`u&CPdA}bds>hCU
z^C$PK<!d}muq(w@7#aP_{xFxNRru<M8q*=Mo5fS-k~$fYk$_}m*ZMMFbvjC9254qX
z_V;ob(#SI<^K}}E-}=<NQ=ZtZ5$0=}_sSkSGILN{bN=>BxVvYUa^)1bfp;b92}U#j
zembvtOMZAEnR&p0Q(z+?i;kEPUm)<_Rws0_+Q1h`)`wi;^68$eGU8TmvcEt~4K`_$
zokiS6P6ibii`+<<MxtgT84hGPfwf3RzzpK@o59IG0w<7L56B<_m2hT`05XC=LnOn1
zOdrrm<(k_yUPsdYzf--&LREv0g<s!IC_0Fsl=DIzgJW@_&HSc%^^1B2$70d@_s-P|
ziztI*vHIz-U3y{B(%@K>w>Oxi7Z&Xdjzz70QN8uTqO-xV2z)T}oL*QY7#xdzg{i{j
z4os#}{+rs%;8=8cCw;nJ{i46Yv3U2&zkbmRiy;QbB5QJs`}D#h$>3NlekE>>URc--
zj)gOAwQiRAEQ4cFz1(TtcDu(J9E+>dF1OKZj67#>EHW=Ar|N~pO9sc{a?e&b^ul76
z!Le9odnH;gEan*;iw;|E#OsB{TL#Bs*4?&^dSS8J;8^TB_TCJ=uvlksELJt$IL+I$
z7`HqfHTQ*>0_KX{0rY-MMbB4PiuKs9eACAiFi-F*E9Nu@9!`#quNSTobAAyMk2qI7
zR||h5<^m6<!|oXANK=BY5p$tnqEoD$$uws%kIc~P#D7!p(eu-uX|<({Y<PoMiv+8J
zg6D^4w<@Ifi^Y5N?!@;tYex_piUCWCIL;KS&H9juIBy9Kwl2$-%{+c>eFKQOOfb>K
zbQG3K4J5{L!9eBEYZD7*S0vU7!77&=^K4~$nOBs5w4$V2>{Ek?wX%q%dblRP9!#uN
zf>kla?iy}W?CuTHfYpK%m|<}_M<%bW%8Q7%x0Bll6oY_XbKyq@p9|NtdC0047F!LD
z#i~m~Ht2=Lmj=h;;*g!&^}^yCgJbbjy@1d3!eYO{v8XZXrFD8?an#^g{QKqo-Sxua
zjKQ&3zv7r~SX?qV7Uk0OdvI^sH`?rI0<G{9q&{@q{B1Nmfx+)Fuw!&sbKsYqe%fq7
z3qXfc=AF9mY%5re4s&%u+1sl%^hF=WFxcJp<2Jx=LJe8{ZCjX#u6K2z@ctWZArrUQ
zVqod{i1w-@S}V9OA+-bW+gi8ZwW1^NTV6l9I-wKrOKKM%IsJg}mulJaj?T~#)wvsb
zZA<9_IjBQxu)mcN3;Fmq63hpqyMhC2s{_-^wS7={UG>^}GF~`u{jLNjz!c0I3S%0d
zdPsPOWfhL;4i|Af6%KQD&g>4e(RVi*f`gm&gdW(oFxXgObRrByxuJ0QYSJUXeaz~`
zecKBX&?UJ6Y${mR8|JFb{Po2;10h~@?mgbu`WUQ4&%01?F1Yp>jK-f~;4s%51ie-F
z;5lpUgW;ZF<{I{5!TT2Ifbc~?_X%CB@H6^=g+jaZjy4EI$K~d5Y;3j-K3CiJ)W+UP
z&<)?lK$Q-8Nnl22*9P#z2bcF2^Wo^{YrW=$8wMW>od<6{s}~l5AMgb({^|KcOH88w
z;%VK(19bB_t7>p8CgzP9r&qtIV{j~TFYepG{c?H##%}y1PFaz{YJ((?p`iF$5#&Je
zw6GmB*8?(LL2aCUBY~_{&>G1*f$USzOC=Z3P)SwEg+xw9vObW>36>!l0gH&c8Ogdp
z)+H!FG91XHBxZfGBZ)W)3hNb<Fd34dInL@~K;|Pc$-Bq%P~_GIG8T#W4l)qI%j&-f
zWE2t+C}atOEvjVY$oXhe+X$&%W1*hG$HKOU3v^p|Mj0H7sUHqqtXIEiX>cqK=REwj
z8;eG4M0;K|iC=)~gP(NjL-eghEVUC@RTI+uh**keSxXeLL@H8>bGW(?;L&=ULbxG&
zgirww-z$3Re*VpiZY*#P=FwWzc1mxp?Fmvp@uTf=OoI}&om8ZhwSl)gqB?K)ASRPN
zTG3i7`b1gOSSDQ$P_|>uOgV~ea^UafhX&R3jBQ$66<^|mt1$H``=iRw2e`iv)EepN
zEujFEHZF{|RY>0QolDE>A15{v#lLgk^cJ32`W*Yd51_IdnHB@sIr_vW#P^Bs)h*tf
z*u8H*Xoq8ljZK@yWpOGlwz%Wh3c4@0g-X?Mk-+~l_0?ELS~F1kM<4qx?@aaWH*Dd5
E0Cb{41poj5

literal 0
HcmV?d00001

diff --git a/tests/io/abinit/test_netcdf.py b/tests/io/abinit/test_netcdf.py
index 45f3343315c..65e2517f3a4 100644
--- a/tests/io/abinit/test_netcdf.py
+++ b/tests/io/abinit/test_netcdf.py
@@ -72,12 +72,29 @@ def test_read_si2(self):
             # Initialize pymatgen structure from GSR.
             structure = data.read_structure()
             assert isinstance(structure, Structure)
+            assert "magmom" not in structure.site_properties
 
             # Read ixc.
             # TODO: Upgrade GSR file.
             # xc = data.read_abinit_xcfunc()
             # assert xc == "LDA"
 
+    @pytest.mark.skipif(netCDF4 is None, reason="Requires Netcdf4")
+    def test_read_fe(self):
+        path = self.GSR_paths["Fe_magmoms_collinear"]
+        ref_magmom_collinear = [0, 0, -0.5069359730980665]
+
+        with EtsfReader(path) as data:
+            structure = data.read_structure()
+            assert structure.site_properties["magmom"] == ref_magmom_collinear
+
+        path = self.GSR_paths["Fe_magmoms_noncollinear"]
+        ref_magmom_noncollinear = [0.357939487, 0.357939487, 0]
+
+        with EtsfReader(path) as data:
+            structure = data.read_structure()
+            assert structure.site_properties["magmom"] == ref_magmom_noncollinear
+
 
 class TestAbinitHeader(PymatgenTest):
     def test_api(self):

From 44adeff625f2f30a935ce5e01d41b334d10dd778 Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Thu, 18 Jul 2024 10:46:06 +0200
Subject: [PATCH 88/95] Adding GSR files to tests setup.

---
 tests/io/abinit/test_netcdf.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/io/abinit/test_netcdf.py b/tests/io/abinit/test_netcdf.py
index 65e2517f3a4..d97e2d14238 100644
--- a/tests/io/abinit/test_netcdf.py
+++ b/tests/io/abinit/test_netcdf.py
@@ -18,7 +18,7 @@
 
 class TestEtsfReader(PymatgenTest):
     def setUp(self):
-        formulas = ["Si2"]
+        formulas = ["Si2", "Fe_magmoms_collinear", "Fe_magmoms_noncollinear"]
         self.GSR_paths = dct = {}
         for formula in formulas:
             dct[formula] = f"{TEST_DIR}/{formula}_GSR.nc"

From 7c5ed6ce0889416fe83fa971be5f95f49289fce4 Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Thu, 18 Jul 2024 11:37:16 +0200
Subject: [PATCH 89/95] Fixing test for collinear magmom.

---
 tests/io/abinit/test_netcdf.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/io/abinit/test_netcdf.py b/tests/io/abinit/test_netcdf.py
index d97e2d14238..5779c9b4592 100644
--- a/tests/io/abinit/test_netcdf.py
+++ b/tests/io/abinit/test_netcdf.py
@@ -82,7 +82,7 @@ def test_read_si2(self):
     @pytest.mark.skipif(netCDF4 is None, reason="Requires Netcdf4")
     def test_read_fe(self):
         path = self.GSR_paths["Fe_magmoms_collinear"]
-        ref_magmom_collinear = [0, 0, -0.5069359730980665]
+        ref_magmom_collinear = [-0.5069359730980665]
 
         with EtsfReader(path) as data:
             structure = data.read_structure()

From 3b3b93da1ec5e990c31ccd8aeccb631ef42d1f07 Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Thu, 18 Jul 2024 11:57:43 +0200
Subject: [PATCH 90/95] Fixing test for noncollinear magmom.

---
 tests/io/abinit/test_netcdf.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/io/abinit/test_netcdf.py b/tests/io/abinit/test_netcdf.py
index 5779c9b4592..410323bef26 100644
--- a/tests/io/abinit/test_netcdf.py
+++ b/tests/io/abinit/test_netcdf.py
@@ -89,7 +89,7 @@ def test_read_fe(self):
             assert structure.site_properties["magmom"] == ref_magmom_collinear
 
         path = self.GSR_paths["Fe_magmoms_noncollinear"]
-        ref_magmom_noncollinear = [0.357939487, 0.357939487, 0]
+        ref_magmom_noncollinear = [[0.357939487, 0.357939487, 0]]
 
         with EtsfReader(path) as data:
             structure = data.read_structure()

From 380d2f2b91b5d938d13b388adf714bcc0b3f2b66 Mon Sep 17 00:00:00 2001
From: "Haoyu (Daniel)" <yanghaoyu97@outlook.com>
Date: Thu, 18 Jul 2024 19:41:16 +0800
Subject: [PATCH 91/95] [Hot Fix] Fix `setuptools` for pymatgen packaging
 (#3934)

---
 pyproject.toml               | 5 ++++-
 tests/core/test_structure.py | 6 ------
 2 files changed, 4 insertions(+), 7 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index d3272d1b437..d10b59d4f18 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -131,9 +131,12 @@ feff_plot_cross_section = "pymatgen.cli.feff_plot_cross_section:main"
 feff_plot_dos = "pymatgen.cli.feff_plot_dos:main"
 get_environment = "pymatgen.cli.get_environment:main"
 
+[tool.setuptools]
+include-package-data = false
+
 [tool.setuptools.packages.find]
 where = ["src"]
-include = ["pymatgen"]
+include = ["pymatgen", "pymatgen.*"]
 
 [tool.setuptools.package-data]
 "pymatgen.analysis" = ["*.yaml", "*.json", "*.csv"]
diff --git a/tests/core/test_structure.py b/tests/core/test_structure.py
index ded309c74aa..20769d9cde0 100644
--- a/tests/core/test_structure.py
+++ b/tests/core/test_structure.py
@@ -1768,7 +1768,6 @@ def test_relax_ase_opt_kwargs(self):
         assert traj[0] != traj[-1]
         assert os.path.isfile(traj_file)
 
-    @pytest.mark.skip("TODO remove skip once https://github.com/materialsvirtuallab/matgl/issues/238 is resolved")
     def test_calculate_m3gnet(self):
         pytest.importorskip("matgl")
         calculator = self.get_structure("Si").calculate()
@@ -1780,7 +1779,6 @@ def test_calculate_m3gnet(self):
         assert np.linalg.norm(calculator.results["forces"]) == approx(7.8123485e-06, abs=0.2)
         assert np.linalg.norm(calculator.results["stress"]) == approx(1.7861567, abs=2)
 
-    @pytest.mark.skip("TODO remove skip once https://github.com/materialsvirtuallab/matgl/issues/238 is resolved")
     def test_relax_m3gnet(self):
         matgl = pytest.importorskip("matgl")
         struct = self.get_structure("Si")
@@ -1791,7 +1789,6 @@ def test_relax_m3gnet(self):
             actual = relaxed.dynamics[key]
             assert actual == val, f"expected {key} to be {val}, {actual=}"
 
-    @pytest.mark.skip("TODO remove skip once https://github.com/materialsvirtuallab/matgl/issues/238 is resolved")
     def test_relax_m3gnet_fixed_lattice(self):
         matgl = pytest.importorskip("matgl")
         struct = self.get_structure("Si")
@@ -1800,7 +1797,6 @@ def test_relax_m3gnet_fixed_lattice(self):
         assert isinstance(relaxed.calc, matgl.ext.ase.M3GNetCalculator)
         assert relaxed.dynamics["optimizer"] == "BFGS"
 
-    @pytest.mark.skip("TODO remove skip once https://github.com/materialsvirtuallab/matgl/issues/238 is resolved")
     def test_relax_m3gnet_with_traj(self):
         pytest.importorskip("matgl")
         struct = self.get_structure("Si")
@@ -2406,8 +2402,6 @@ def test_relax_ase_mol_return_traj(self):
         assert traj[0] != traj[-1]
         assert os.path.isfile(traj_file)
 
-    # TODO remove skip once https://github.com/tblite/tblite/issues/110 is fixed
-    @pytest.mark.skip("Pytorch and TBLite clash. https://github.com/materialsproject/pymatgen/pull/3060")
     def test_calculate_gfnxtb(self):
         pytest.importorskip("tblite")
         mol_copy = self.mol.copy()

From 27d90b777cedc80593d93b6e8b66dee04c167460 Mon Sep 17 00:00:00 2001
From: Shyue Ping Ong <shyuep@gmail.com>
Date: Thu, 18 Jul 2024 09:21:01 -0700
Subject: [PATCH 92/95] Update docs

---
 docs/CHANGES.md                               |   8 +
 docs/modules.html                             |  13 +-
 docs/pymatgen.alchemy.html                    |  25 +-
 ...sis.chemenv.coordination_environments.html |   2 +-
 docs/pymatgen.analysis.chemenv.utils.html     |   6 +-
 docs/pymatgen.analysis.html                   |  90 +++--
 docs/pymatgen.analysis.solar.html             | 129 +------
 docs/pymatgen.cli.html                        |  18 +-
 docs/pymatgen.command_line.html               |  24 +-
 docs/pymatgen.core.html                       | 342 +++++++++---------
 docs/pymatgen.electronic_structure.html       | 192 +++++-----
 docs/pymatgen.ext.html                        |   4 +-
 docs/pymatgen.html                            |  25 +-
 docs/pymatgen.io.abinit.html                  |  26 +-
 docs/pymatgen.io.aims.html                    | 159 +-------
 docs/pymatgen.io.aims.sets.html               |  24 +-
 docs/pymatgen.io.html                         | 108 +++---
 docs/pymatgen.io.lammps.html                  |  10 +-
 docs/pymatgen.io.lobster.html                 |  67 ++--
 docs/pymatgen.io.qchem.html                   |  20 +-
 docs/pymatgen.io.vasp.html                    |  68 ++--
 docs/pymatgen.phonon.html                     |   6 +-
 docs/pymatgen.transformations.html            |  36 +-
 docs/pymatgen.util.testing.html               |  10 +-
 docs/pymatgen.vis.html                        |  82 ++---
 pyproject.toml                                |   2 +-
 tasks.py                                      |   2 +-
 27 files changed, 588 insertions(+), 910 deletions(-)

diff --git a/docs/CHANGES.md b/docs/CHANGES.md
index 6b162785e8e..b080903b763 100644
--- a/docs/CHANGES.md
+++ b/docs/CHANGES.md
@@ -6,6 +6,14 @@ nav_order: 4
 
 # Changelog
 
+## v2024.7.18
+- Fix `setuptools` for packaging (#3934)
+- Improve Keep Redundant Spaces algorithm for PatchedPhaseDiagram (#3900)
+- Add electronic structure methods for Species (#3902)
+- Migrate `spglib` to new `SpglibDataset` format with version 2.5.0 (#3923)
+- SpaceGroup changes (#3859)
+- Add MD input set to FHI-aims (#3896)
+
 ## v2024.6.10
 * Fix bug in `update_charge_from_potcar` (#3866)
 * Fix bug in VASP parameter parsing (@mkhorton)
diff --git a/docs/modules.html b/docs/modules.html
index 8176ffd9a89..45c32066fbe 100644
--- a/docs/modules.html
+++ b/docs/modules.html
@@ -305,15 +305,7 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html">pymatgen.analysis.solar package</a><ul>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.analysis.solar.html#submodules">Submodules</a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.analysis.solar.html#module-pymatgen.analysis.solar.slme">pymatgen.analysis.solar.slme module</a><ul>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.absorption_coefficient"><code class="docutils literal notranslate"><span class="pre">absorption_coefficient()</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.get_dir_indir_gap"><code class="docutils literal notranslate"><span class="pre">get_dir_indir_gap()</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.optics"><code class="docutils literal notranslate"><span class="pre">optics()</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.parse_dielectric_data"><code class="docutils literal notranslate"><span class="pre">parse_dielectric_data()</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.slme"><code class="docutils literal notranslate"><span class="pre">slme()</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.to_matrix"><code class="docutils literal notranslate"><span class="pre">to_matrix()</span></code></a></li>
-</ul>
-</li>
+<li class="toctree-l6"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen-analysis-solar-slme-module">pymatgen.analysis.solar.slme module</a></li>
 </ul>
 </li>
 <li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.structure_prediction.html">pymatgen.analysis.structure_prediction package</a><ul>
@@ -2762,7 +2754,6 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -3805,8 +3796,6 @@ <h1>pymatgen<a class="headerlink" href="#pymatgen" title="Link to this heading">
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsControlIn"><code class="docutils literal notranslate"><span class="pre">AimsControlIn</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsCube"><code class="docutils literal notranslate"><span class="pre">AimsCube</span></code></a></li>
 <li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a></li>
-<li class="toctree-l7"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a></li>
 </ul>
 </li>
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
diff --git a/docs/pymatgen.alchemy.html b/docs/pymatgen.alchemy.html
index 73bd3db26fd..98e821cb368 100644
--- a/docs/pymatgen.alchemy.html
+++ b/docs/pymatgen.alchemy.html
@@ -481,11 +481,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.materials.TransformedStructure.from_cif_str">
 <em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.transformations.html#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><span class="pre">AbstractTransformation</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">occupancy_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/materials.py#L265-L309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.materials.TransformedStructure.from_cif_str" title="Link to this definition"></a></dt>
-<dd><p>Generate TransformedStructure from a CIF string.</p>
+<dd><p>Generate TransformedStructure from a cif string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>cif_string</strong> (<em>str</em>) – Input CIF string. Should contain only one
+<li><p><strong>cif_string</strong> (<em>str</em>) – Input cif string. Should contain only one
 structure. For CIFs containing multiple structures, please use
 CifTransmuter.</p></li>
 <li><p><strong>transformations</strong> (<em>list</em><em>[</em><em>Transformation</em><em>]</em>) – Sequence of transformations
@@ -662,18 +662,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 entire directory of vasp input files for running.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L225-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cif_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L225-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
-<p>Generate a Transmuter from a CIF string, possibly containing multiple structures.</p>
-<p>Generate a Transmuter from a CIF string, possibly
+<p>Generate a Transmuter from a cif string, possibly containing multiple
+structures.</p>
+<p>Generate a Transmuter from a cif string, possibly
 containing multiple structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>cif_string</strong> – A string containing a CIF or a series of CIFs</p></li>
+<li><p><strong>cif_string</strong> – A string containing a cif or a series of CIFs</p></li>
 <li><p><strong>transformations</strong> – New transformations to be applied to all
 structures</p></li>
-<li><p><strong>primitive</strong> – Whether to generate the primitive cell from the CIF.</p></li>
+<li><p><strong>primitive</strong> – Whether to generate the primitive cell from the cif.</p></li>
 <li><p><strong>extend_collection</strong> – Whether to use more than one output structure
 from one-to-many transformations. extend_collection can be a
 number, which determines the maximum branching for each
@@ -683,13 +684,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.CifTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L257-L278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L259-L280"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.CifTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Generate a TransformedStructureCollection from a cif, possibly
 containing multiple structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filenames</strong> – List of strings of the CIF files</p></li>
+<li><p><strong>filenames</strong> – List of strings of the cif files</p></li>
 <li><p><strong>transformations</strong> – New transformations to be applied to all
 structures</p></li>
 <li><p><strong>primitive</strong> – Same meaning as in __init__.</p></li>
@@ -703,7 +704,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L281-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PoscarTransmuter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_string</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L283-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><code class="xref py py-class docutils literal notranslate"><span class="pre">StandardTransmuter</span></code></a></p>
 <p>Generate a transmuter from a sequence of POSCARs.</p>
 <dl class="field-list simple">
@@ -719,7 +720,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L296-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_filenames</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">poscar_filenames</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transformations</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extend_collection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.alchemy.transmuters.StandardTransmuter" title="pymatgen.alchemy.transmuters.StandardTransmuter"><span class="pre">StandardTransmuter</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L298-L314"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.PoscarTransmuter.from_filenames" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor to generates a POSCAR transmuter from a list of
 POSCAR filenames.</p>
 <dl class="field-list simple">
@@ -925,7 +926,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.alchemy.transmuters.batch_write_vasp_input">
-<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L315-L355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">transformed_structures:</span> <span class="pre">Sequence[TransformedStructure],</span> <span class="pre">vasp_input_set:</span> <span class="pre">type[VaspInputSet]</span> <span class="pre">=</span> <span class="pre">&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">create_directory:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable[[TransformedStructure],</span> <span class="pre">str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../alchemy/transmuters.py#L317-L357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.alchemy.transmuters.batch_write_vasp_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write vasp input for a sequence of transformed structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.chemenv.coordination_environments.html b/docs/pymatgen.analysis.chemenv.coordination_environments.html
index 761c5d92363..0cc1f18f6a8 100644
--- a/docs/pymatgen.analysis.chemenv.coordination_environments.html
+++ b/docs/pymatgen.analysis.chemenv.coordination_environments.html
@@ -2168,7 +2168,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py property">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt" title="pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.AdditionalConditionInt"><span class="pre">AdditionalConditionInt</span></a></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">additional_condition</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/analysis/chemenv/coordination_environments/chemenv_strategies.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.coordination_environments.chemenv_strategies.SimplestChemenvStrategy.additional_condition" title="Link to this definition"></a></dt>
 <dd><p>Additional condition for this strategy.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.analysis.chemenv.utils.html b/docs/pymatgen.analysis.chemenv.utils.html
index 17bb6c259ee..7f76b9a6d4f 100644
--- a/docs/pymatgen.analysis.chemenv.utils.html
+++ b/docs/pymatgen.analysis.chemenv.utils.html
@@ -2207,7 +2207,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains some script utils that are used in the chemenv package.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments">
-<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L197-L400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compute_environments</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chemenv_configuration</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L194-L397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.compute_environments" title="Link to this definition"></a></dt>
 <dd><p>Compute the environments.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2218,7 +2218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg">
-<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L53-L157"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">draw_cg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">neighbors</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cg</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perm</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect2local_map</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_perfect</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">csm_info</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symmetry_measure_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'csm_wcs_ctwcc'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">perfect_radius</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_distorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L50-L154"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.draw_cg" title="Link to this definition"></a></dt>
 <dd><p>Draw cg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2242,7 +2242,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.chemenv.utils.scripts_utils.visualize">
-<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L160-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">visualize</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cg</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">view_index</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">faces_color_override</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/chemenv/utils/scripts_utils.py#L157-L191"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.chemenv.utils.scripts_utils.visualize" title="Link to this definition"></a></dt>
 <dd><p>Visualizing a coordination geometry
 :param cg:
 :param zoom:
diff --git a/docs/pymatgen.analysis.html b/docs/pymatgen.analysis.html
index cf7a2f00d15..d78fc3640ec 100644
--- a/docs/pymatgen.analysis.html
+++ b/docs/pymatgen.analysis.html
@@ -2330,15 +2330,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l1"><a class="reference internal" href="pymatgen.analysis.solar.html">pymatgen.analysis.solar package</a><ul>
 <li class="toctree-l2"><a class="reference internal" href="pymatgen.analysis.solar.html#submodules">Submodules</a></li>
-<li class="toctree-l2"><a class="reference internal" href="pymatgen.analysis.solar.html#module-pymatgen.analysis.solar.slme">pymatgen.analysis.solar.slme module</a><ul>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.absorption_coefficient"><code class="docutils literal notranslate"><span class="pre">absorption_coefficient()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.get_dir_indir_gap"><code class="docutils literal notranslate"><span class="pre">get_dir_indir_gap()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.optics"><code class="docutils literal notranslate"><span class="pre">optics()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.parse_dielectric_data"><code class="docutils literal notranslate"><span class="pre">parse_dielectric_data()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.slme"><code class="docutils literal notranslate"><span class="pre">slme()</span></code></a></li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.to_matrix"><code class="docutils literal notranslate"><span class="pre">to_matrix()</span></code></a></li>
-</ul>
-</li>
+<li class="toctree-l2"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen-analysis-solar-slme-module">pymatgen.analysis.solar.slme module</a></li>
 </ul>
 </li>
 <li class="toctree-l1"><a class="reference internal" href="pymatgen.analysis.structure_prediction.html">pymatgen.analysis.structure_prediction package</a><ul>
@@ -5507,17 +5499,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.MoleculeGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6010,17 +6002,17 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_edges">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_edges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_edges" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_empty_graph">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_empty_graph</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_empty_graph" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">with_local_env_strategy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.graphs.StructureGraph.with_local_env_strategy" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 </dd></dl>
@@ -6042,7 +6034,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 solids, with or without an open element (e.g., flowing O2).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L586-L701"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrandPotentialInterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">grand_pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram" title="pymatgen.analysis.phase_diagram.GrandPotentialPhaseDiagram"><span class="pre">GrandPotentialPhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd_non_grand</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_no_mixing_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L587-L702"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="pymatgen.analysis.interface_reactions.InterfacialReactivity"><code class="xref py py-class docutils literal notranslate"><span class="pre">InterfacialReactivity</span></code></a></p>
 <p>Extends upon InterfacialReactivity to allow for modelling possible reactions
 at the interface between two solids in the presence of an open element. The
@@ -6076,7 +6068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy">
-<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L654-L671"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_no_mixing_energy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L655-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.GrandPotentialInterfacialReactivity.get_no_mixing_energy" title="Link to this definition"></a></dt>
 <dd><p>Generate the opposite number of energy above grand potential
 convex hull for both reactants.</p>
 <dl class="field-list simple">
@@ -6090,7 +6082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L38-L583"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InterfacialReactivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">c1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">c2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.phase_diagram.PhaseDiagram" title="pymatgen.analysis.phase_diagram.PhaseDiagram"><span class="pre">PhaseDiagram</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">norm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_hull_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L38-L584"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Model an interface between two solids and its possible reactions.
 The two reactants are provided as Composition objects (c1 and c2), along with the
@@ -6131,7 +6123,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L512-L557"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_chempot_correction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pres</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/interface_reactions.py#L513-L558"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.interface_reactions.InterfacialReactivity.get_chempot_correction" title="Link to this definition"></a></dt>
 <dd><p>Get the normalized correction term Δμ for chemical potential of a gas
 phase consisting of element at given temperature and pressure,
 referenced to that in the standard state (T_std = 298.15 K,
@@ -6241,7 +6233,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 of single sites in molecules and structures.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3504-L3572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3501-L3569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6259,7 +6251,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3539-L3572"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3536-L3569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6311,7 +6303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3353-L3420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNReciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3350-L3417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6329,7 +6321,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3388-L3420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3385-L3417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6380,7 +6372,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3428-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNNRelative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">8.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3425-L3493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determine coordination number using Brunner’s algorithm which counts the
 atoms that are within the largest gap in differences in real space
@@ -6398,7 +6390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3463-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3460-L3493"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNNRelative.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6450,7 +6442,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_real">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3575-L3577"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_real</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3572-L3574"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_real" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReal" title="pymatgen.analysis.local_env.BrunnerNNReal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6466,7 +6458,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_reciprocal">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3423-L3425"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_reciprocal</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3420-L3422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_reciprocal" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNReciprocal" title="pymatgen.analysis.local_env.BrunnerNNReciprocal"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNReciprocal</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6482,7 +6474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.BrunnerNN_relative">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3499-L3501"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BrunnerNN_relative</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3496-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.BrunnerNN_relative" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.BrunnerNNRelative" title="pymatgen.analysis.local_env.BrunnerNNRelative"><code class="xref py py-class docutils literal notranslate"><span class="pre">BrunnerNNRelative</span></code></a></p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6630,7 +6622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4267-L4357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Critic2NN</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4264-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Performs a topological analysis using critic2 to obtain neighbor information, using a
 sum of atomic charge densities. If an actual charge density is available (e.g. from a
@@ -6651,7 +6643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_bonded_structure">
-<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4307-L4333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bonded_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">decorate</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.StructureGraph" title="pymatgen.analysis.graphs.StructureGraph"><span class="pre">StructureGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4304-L4330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_bonded_structure" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -6670,7 +6662,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.Critic2NN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4335-L4357"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4332-L4354"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.Critic2NN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -6721,7 +6713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3754-L4094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CrystalNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">weighted_cn</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">distance_cutoffs</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.5,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">x_diff_weight</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">3.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">porous_adjustment</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fingerprint_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3751-L4091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>This is a custom near-neighbor method intended for use in all kinds of periodic structures
 (metals, minerals, porous structures, etc). It is based on a Voronoi algorithm and uses the
@@ -6774,7 +6766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.NNData">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3768-L3771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NNData</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">all_nninfo</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_weights</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cn_nninfo</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3765-L3768"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.NNData" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">NamedTuple</span></code></p>
 <p>Create new instance of NNData(all_nninfo, cn_weights, cn_nninfo)</p>
 <dl class="py attribute">
@@ -6799,7 +6791,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn">
-<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4001-L4026"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3998-L4023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6829,7 +6821,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_cn_dict">
-<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4028-L4045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cn_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_weights</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4025-L4042"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_cn_dict" title="Link to this definition"></a></dt>
 <dd><p>Get coordination number, CN, of each element bonded to site with index n in structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6853,7 +6845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_data">
-<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3870-L3999"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3867-L3996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_data" title="Link to this definition"></a></dt>
 <dd><p>The main logic of the method to compute near neighbor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6879,7 +6871,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3835-L3868"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3832-L3865"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor information.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6931,7 +6923,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CrystalNN.transform_to_length">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4076-L4094"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">transform_to_length</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nn_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">length</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4073-L4091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CrystalNN.transform_to_length" title="Link to this definition"></a></dt>
 <dd><p>Given NNData, transforms data to the specified fingerprint length</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6947,7 +6939,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4156-L4264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CutOffDictNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cut_off_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4153-L4261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>A basic NN class using a dictionary of fixed cut-off distances.
 Only pairs of elements listed in the cut-off dictionary are considered
@@ -6987,7 +6979,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.from_preset">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4214-L4230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_preset</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">preset</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4211-L4227"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.from_preset" title="Link to this definition"></a></dt>
 <dd><p>Initialize a CutOffDictNN according to a preset set of cutoffs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7002,7 +6994,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.CutOffDictNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4232-L4264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4229-L4261"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.CutOffDictNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7053,7 +7045,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3580-L3692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">EconNN</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cation_anion</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_fictive_radius</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3577-L3689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.analysis.local_env.NearNeighbors" title="pymatgen.analysis.local_env.NearNeighbors"><code class="xref py py-class docutils literal notranslate"><span class="pre">NearNeighbors</span></code></a></p>
 <p>Determines the average effective coordination number for each cation in a
 given structure using Hoppe’s algorithm.</p>
@@ -7089,7 +7081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.EconNN.get_nn_info">
-<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3639-L3692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_nn_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L3636-L3689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.EconNN.get_nn_info" title="Link to this definition"></a></dt>
 <dd><p>Get all near-neighbor sites as well as the associated image locations
 and weights of the site with index n in structure.</p>
 <dl class="field-list simple">
@@ -7313,7 +7305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2122-L3350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LocalStructOrderParams</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">types</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">-10.0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2122-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>This class permits the calculation of various types of local
 structure order parameters.</p>
@@ -7474,7 +7466,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters">
-<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2774-L3350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_order_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">indices_neighs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_spec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L2774-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.LocalStructOrderParams.get_order_parameters" title="Link to this definition"></a></dt>
 <dd><p>Compute all order parameters of site n.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8625,7 +8617,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.metal_edge_extender">
-<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4385-L4457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">metal_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cutoff</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">metals</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('Li',</span> <span class="pre">'Mg',</span> <span class="pre">'Ca',</span> <span class="pre">'Zn',</span> <span class="pre">'B',</span> <span class="pre">'Al')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coordinators</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('O',</span> <span class="pre">'N',</span> <span class="pre">'F',</span> <span class="pre">'S',</span> <span class="pre">'Cl')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4382-L4454"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.metal_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed coordinate bond edges for metals.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8661,7 +8653,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.local_env.oxygen_edge_extender">
-<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4360-L4382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxygen_edge_extender</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/local_env.py#L4357-L4379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.local_env.oxygen_edge_extender" title="Link to this definition"></a></dt>
 <dd><p>Identify and add missed O-C or O-H bonds. This is particularly
 important when oxygen is forming three bonds, e.g. in H3O+ or XOH2+.
 See <a class="reference external" href="https://github.com/materialsproject/pymatgen/pull/2903">https://github.com/materialsproject/pymatgen/pull/2903</a> for details.</p>
@@ -11579,7 +11571,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM">
-<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L598-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_rand_FCM</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">asum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L598-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.ForceConstantMatrix.get_rand_FCM" title="Link to this definition"></a></dt>
 <dd><p>Generate a symmetrized force constant matrix from an unsymmetrized matrix
 that has no unstable modes and also obeys the acoustic sum rule through an
 iterative procedure.</p>
@@ -11723,7 +11715,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.analysis.piezo_sensitivity.rand_piezo">
-<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L672-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rand_piezo</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pointops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sharedops</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">BEC</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">IST</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">FCM</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anumiter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L672-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.piezo_sensitivity.rand_piezo" title="Link to this definition"></a></dt>
 <dd><p>Generate a random piezoelectric tensor based on a structure and corresponding
 symmetry.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.analysis.solar.html b/docs/pymatgen.analysis.solar.html
index e8591bbbf15..735a3a187b5 100644
--- a/docs/pymatgen.analysis.solar.html
+++ b/docs/pymatgen.analysis.solar.html
@@ -49,15 +49,7 @@
               <div class="local-toc"><ul>
 <li><a class="reference internal" href="#">pymatgen.analysis.solar package</a><ul>
 <li><a class="reference internal" href="#submodules">Submodules</a></li>
-<li><a class="reference internal" href="#module-pymatgen.analysis.solar.slme">pymatgen.analysis.solar.slme module</a><ul>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.absorption_coefficient"><code class="docutils literal notranslate"><span class="pre">absorption_coefficient()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap"><code class="docutils literal notranslate"><span class="pre">get_dir_indir_gap()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.optics"><code class="docutils literal notranslate"><span class="pre">optics()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.parse_dielectric_data"><code class="docutils literal notranslate"><span class="pre">parse_dielectric_data()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.slme"><code class="docutils literal notranslate"><span class="pre">slme()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.to_matrix"><code class="docutils literal notranslate"><span class="pre">to_matrix()</span></code></a></li>
-</ul>
-</li>
+<li><a class="reference internal" href="#pymatgen-analysis-solar-slme-module">pymatgen.analysis.solar.slme module</a></li>
 </ul>
 </li>
 </ul>
@@ -92,123 +84,8 @@
 <section id="submodules">
 <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
 </section>
-<section id="module-pymatgen.analysis.solar.slme">
-<span id="pymatgen-analysis-solar-slme-module"></span><h2>pymatgen.analysis.solar.slme module<a class="headerlink" href="#module-pymatgen.analysis.solar.slme" title="Link to this heading"></a></h2>
-<p>Calculate spectroscopy limited maximum efficiency (SLME) given dielectric function data.</p>
-<p>Forked and adjusted from :
-<a class="reference external" href="https://github.com/usnistgov/jarvis">https://github.com/usnistgov/jarvis</a></p>
-<dl class="simple">
-<dt>References: 1) <a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b02166">https://doi.org/10.1021/acs.chemmater.9b02166</a>  &amp;</dt><dd><ol class="arabic simple" start="2">
-<li><p><a class="reference external" href="https://doi.org/10.1103/PhysRevLett.108.068701">https://doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
-</ol>
-</dd>
-</dl>
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.absorption_coefficient">
-<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L84-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
-<dd><p>Calculate the optical absorption coefficient from an input set of
-pymatgen vasprun dielectric constant data.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>dielectric</strong> (<em>list</em>) – A list containing the dielectric response function
-in the pymatgen vasprun format.
-- element 0: list of energies
-- element 1: real dielectric tensors, in <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy,</span> <span class="pre">xz,</span> <span class="pre">yz]</span></code> format.
-- element 2: imaginary dielectric tensors, in <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy,</span> <span class="pre">xz,</span> <span class="pre">yz]</span></code> format.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>absorption coefficient using eV as frequency units (cm^-1).</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>np.array</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.get_dir_indir_gap">
-<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L40-L46"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
-<dd><p>Get direct and indirect bandgaps for a vasprun.xml.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.optics">
-<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L117-L128"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
-<dd><p>Helper function to calculate optical absorption coefficient.</p>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.parse_dielectric_data">
-<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L68-L81"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
-<dd><p>Convert a set of 2D vasprun formatted dielectric data to
-the eigenvalues of each corresponding 3x3 symmetric numpy matrices.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>data</strong> (<em>list</em>) – length N list of dielectric data. Each entry should be
-a list of <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy</span> <span class="pre">,</span> <span class="pre">xz,</span> <span class="pre">yz</span> <span class="pre">]</span></code> dielectric tensor elements.</p>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p><dl class="simple">
-<dt>a Nx3 numpy array. Each row contains the eigenvalues</dt><dd><p>for the corresponding row in <cite>data</cite>.</p>
-</dd>
-</dl>
-</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>np.array</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.slme">
-<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L131-L268"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
-<dd><p>Calculate the SLME.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>material_energy_for_absorbance_data</strong> – energy grid for absorbance data</p></li>
-<li><p><strong>material_absorbance_data</strong> – absorption coefficient in m^-1</p></li>
-<li><p><strong>material_direct_allowed_gap</strong> – direct bandgap in eV</p></li>
-<li><p><strong>material_indirect_gap</strong> – indirect bandgap in eV</p></li>
-<li><p><strong>thickness</strong> – thickness of the material in m</p></li>
-<li><p><strong>temperature</strong> – working temperature in K</p></li>
-<li><p><strong>absorbance_in_inverse_centimeters</strong> – whether the absorbance data is in the unit of cm^-1</p></li>
-<li><p><strong>cut_off_absorbance_below_direct_allowed_gap</strong> – whether to discard all absorption below bandgap</p></li>
-<li><p><strong>plot_current_voltage</strong> – whether to plot the current-voltage curve</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>The calculated maximum efficiency.</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py function">
-<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.to_matrix">
-<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../analysis/solar/slme.py#L49-L65"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
-<dd><p>Convert a list of matrix components to a symmetric 3x3 matrix.
-Inputs should be in the order xx, yy, zz, xy, yz, xz.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>xx</strong> (<em>float</em>) – xx component of the matrix.</p></li>
-<li><p><strong>yy</strong> (<em>float</em>) – yy component of the matrix.</p></li>
-<li><p><strong>zz</strong> (<em>float</em>) – zz component of the matrix.</p></li>
-<li><p><strong>xy</strong> (<em>float</em>) – xy component of the matrix.</p></li>
-<li><p><strong>yz</strong> (<em>float</em>) – yz component of the matrix.</p></li>
-<li><p><strong>xz</strong> (<em>float</em>) – xz component of the matrix.</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>The matrix, as a 3x3 numpy array.</p>
-</dd>
-<dt class="field-odd">Return type<span class="colon">:</span></dt>
-<dd class="field-odd"><p>np.array</p>
-</dd>
-</dl>
-</dd></dl>
-
+<section id="pymatgen-analysis-solar-slme-module">
+<h2>pymatgen.analysis.solar.slme module<a class="headerlink" href="#pymatgen-analysis-solar-slme-module" title="Link to this heading"></a></h2>
 </section>
 </section>
 
diff --git a/docs/pymatgen.cli.html b/docs/pymatgen.cli.html
index 5e65bb9223f..7afb68eb973 100644
--- a/docs/pymatgen.cli.html
+++ b/docs/pymatgen.cli.html
@@ -238,12 +238,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_analyze.get_magnetizations">
-<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dirc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_analyze.py#L94-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_magnetizations</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ion_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_analyze.py#L94-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_analyze.get_magnetizations" title="Link to this definition"></a></dt>
 <dd><p>Get magnetization info from OUTCARs.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>dirc</strong> (<em>str</em>) – Directory name</p></li>
+<li><p><strong>dir</strong> (<em>str</em>) – Directory name</p></li>
 <li><p><strong>ion_list</strong> (<em>list</em><em>[</em><em>int</em><em>]</em>) – List of ions to obtain magnetization information for.</p></li>
 </ul>
 </dd>
@@ -262,13 +262,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Implementation for <cite>pmg config</cite> CLI.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.add_config_var">
-<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L254-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_config_var</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tokens</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L256-L279"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.add_config_var" title="Link to this definition"></a></dt>
 <dd><p>Add/update keys in .pmgrc.yaml config file.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_bader">
-<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L195-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_bader</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L197-L222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_bader" title="Link to this definition"></a></dt>
 <dd><p>Build bader package.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -279,7 +279,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.build_enum">
-<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L168-L192"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">build_enum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fortran_command</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfortran'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L170-L194"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.build_enum" title="Link to this definition"></a></dt>
 <dd><p>Build enum.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -290,25 +290,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.configure_pmg">
-<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L280-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">configure_pmg</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">args</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Namespace</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L282-L291"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.configure_pmg" title="Link to this definition"></a></dt>
 <dd><p>Handle configure command.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.install_software">
-<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L223-L251"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">install_software</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">install</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enumlib'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'bader'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L225-L253"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.install_software" title="Link to this definition"></a></dt>
 <dd><p>Install all optional external software.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_cp2k_data">
-<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L27-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_cp2k_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cp2k_data_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L27-L104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_cp2k_data" title="Link to this definition"></a></dt>
 <dd><p>Setup CP2K basis and potential data directory.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.cli.pmg_config.setup_potcars">
-<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L105-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">setup_potcars</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">potcar_dirs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../cli/pmg_config.py#L107-L167"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.cli.pmg_config.setup_potcars" title="Link to this definition"></a></dt>
 <dd><p>Setup POTCAR directories.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.command_line.html b/docs/pymatgen.command_line.html
index 2a6a111deb7..c9b5d4d613e 100644
--- a/docs/pymatgen.command_line.html
+++ b/docs/pymatgen.command_line.html
@@ -219,7 +219,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 Bader decomposition of charge density”, Comput. Mater. Sci. 36, 254-360 (2006).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L50-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BaderAnalysis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">chgref_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cube_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bader_path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_atomic_densities</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L51-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Perform Bader charge analysis for Cube files or VASP outputs.</p>
 <dl class="py attribute">
@@ -311,7 +311,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.from_path">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L438-L490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L446-L498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenient constructor that takes in the path name of VASP run
 to perform Bader analysis.</p>
 <dl class="field-list simple">
@@ -329,7 +329,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge">
-<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L300-L312"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L308-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the charge on a particular atom. This is the “raw”
 charge generated by the Bader program, not a partial atomic charge. If the cube file
 is a spin-density file, then this will return the spin density per atom with
@@ -349,7 +349,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L352-L361"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_decorated_structure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L360-L369"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a charge decorated structure.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
 with electron densities</p>
@@ -357,7 +357,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer">
-<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L314-L333"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_charge_transfer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L322-L341"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_charge_transfer" title="Link to this definition"></a></dt>
 <dd><p>Get the charge transferred for a particular atom. A positive value means
 that the site has gained electron density (i.e. exhibits anionic character)
 whereas a negative value means the site has lost electron density (i.e. exhibits
@@ -381,7 +381,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L381-L414"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">average</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L389-L422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a property-decorated structure from the Bader analysis.</p>
 <p>This is distinct from getting charge decorated structure, which assumes
 the “standard” Bader analysis of electron densities followed by converting
@@ -412,7 +412,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure">
-<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L363-L379"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_oxidation_state_decorated_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">nelects</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L371-L387"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_oxidation_state_decorated_structure" title="Link to this definition"></a></dt>
 <dd><p>Get an oxidation state decorated structure based on bader analysis results.
 Each site is assigned a charge based on the computed partial atomic charge from bader.</p>
 <p>Note, this assumes that the Bader analysis was correctly performed on a file
@@ -432,7 +432,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge">
-<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L335-L350"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_partial_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelect</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L343-L358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.BaderAnalysis.get_partial_charge" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get the partial charge on a particular atom. This is
 simply the negative value of the charge transferred. A positive value indicates
 that the atom has cationic character, whereas a negative value indicates the
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_objects">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L551-L633"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_objects</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">chgcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">potcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.inputs.Potcar" title="pymatgen.io.vasp.inputs.Potcar"><span class="pre">Potcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar0</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">aeccar2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.io.vasp.html#pymatgen.io.vasp.outputs.Chgcar" title="pymatgen.io.vasp.outputs.Chgcar"><span class="pre">Chgcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L559-L641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_objects" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis from a set
 of pymatgen Chgcar and Potcar objects.</p>
 <p>This method will:</p>
@@ -487,7 +487,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.bader_caller.bader_analysis_from_path">
-<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L493-L548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">bader_analysis_from_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">suffix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../command_line/bader_caller.py#L501-L556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.bader_caller.bader_analysis_from_path" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to run Bader analysis on a folder containing
 typical VASP output files.</p>
 <p>This method will:</p>
@@ -1053,7 +1053,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.EnumlibAdaptor">
-<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L56-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">EnumlibAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_cell_size</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symm_prec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">enum_precision_parameter</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">refine_structure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">check_ordered_symmetry</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L56-L394"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.enumlib_caller.EnumlibAdaptor" title="Link to this definition"></a></dt>
 <dd><p>An adaptor for enumlib.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.command_line.enumlib_caller.structures">
@@ -1449,7 +1449,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.command_line.mcsqs_caller.run_mcsqs">
-<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L33-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run_mcsqs</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">clusters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.command_line.mcsqs_caller.Sqs" title="pymatgen.command_line.mcsqs_caller.Sqs"><span class="pre">Sqs</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L33-L163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.command_line.mcsqs_caller.run_mcsqs" title="Link to this definition"></a></dt>
 <dd><p>Helper function for calling mcsqs with different arguments
 :param structure: Disordered pymatgen Structure object
 :type structure: Structure
diff --git a/docs/pymatgen.core.html b/docs/pymatgen.core.html
index 2dd0af47d30..1b40a0b7d11 100644
--- a/docs/pymatgen.core.html
+++ b/docs/pymatgen.core.html
@@ -1080,7 +1080,6 @@
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li><a class="reference internal" href="#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -1617,7 +1616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 and a ChemicalPotential class to represent potentials.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1272-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ChemicalPotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1270-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">dict</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Represent set of chemical potentials. Can be: multiplied/divided by a Number
 multiplied by a Composition (returns an energy) added/subtracted with other ChemicalPotentials.</p>
@@ -1631,7 +1630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.ChemicalPotential.get_energy">
-<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1317-L1326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_energy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">composition</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1315-L1324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.ChemicalPotential.get_energy" title="Link to this definition"></a></dt>
 <dd><p>Calculate the energy of a composition.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1647,7 +1646,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L37-L1218"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Composition</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L37-L1216"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Hashable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>Represents a Composition, which is essentially a {element:amount} mapping
 type. Composition is written to be immutable and hashable,
@@ -1712,7 +1711,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L844-L894"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_charges_from_oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L843-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.add_charges_from_oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Assign oxidation states based on guessed oxidation states.</p>
 <p>See <cite>oxi_state_guesses</cite> for an explanation of how oxidation states are
 guessed. This operation uses the set of oxidation states for each site
@@ -1725,12 +1724,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 element’s common oxidation states, e.g. {“V”: [2, 3, 4, 5]}</p></li>
 <li><p><strong>target_charge</strong> (<em>float</em>) – the desired total charge on the structure.
 Default is 0 signifying charge balance.</p></li>
-<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
-for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
-results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
-is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
-commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
-missing some uncommon situations. The default is False.</p></li>
+<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – If True, an element defaults to
+all oxidation states in pymatgen Element.icsd_oxidation_states.
+Otherwise, default is Element.common_oxidation_states. Note
+that the full oxidation state list is <em>very</em> inclusive and
+can produce nonsensical results.</p></li>
 <li><p><strong>max_sites</strong> (<em>int</em>) – If possible, will reduce Compositions to at most
 this many sites to speed up oxidation state guesses. If the
 composition cannot be reduced to this many sites a ValueError
@@ -2082,7 +2080,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.oxi_state_guesses">
-<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L750-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">oxi_state_guesses</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxi_states_override</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">all_oxi_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L750-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.oxi_state_guesses" title="Link to this definition"></a></dt>
 <dd><p>Check if the composition is charge-balanced and returns back all
 charge-balanced oxidation state combinations. Composition must have
 integer values. Note that more num_atoms in the composition gives
@@ -2097,12 +2095,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 element’s common oxidation states, e.g. {“V”: [2,3,4,5]}</p></li>
 <li><p><strong>target_charge</strong> (<em>int</em>) – the desired total charge on the structure.
 Default is 0 signifying charge balance.</p></li>
-<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, all oxidation states of an element, even rare ones, are used in the search
-for guesses. However, the full oxidation state list is <em>very</em> inclusive and can produce nonsensical
-results. If False, the icsd_oxidation_states list is used when present, or the common_oxidation_states
-is used when icsd_oxidation_states is not present. These oxidation states lists comprise more
-commonly occurring oxidation states and results in more reliable guesses, albeit at the cost of
-missing some uncommon situations. The default is False.</p></li>
+<li><p><strong>all_oxi_states</strong> (<em>bool</em>) – if True, an element defaults to
+all oxidation states in pymatgen Element.icsd_oxidation_states.
+Otherwise, default is Element.common_oxidation_states. Note
+that the full oxidation state list is <em>very</em> inclusive and
+can produce nonsensical results.</p></li>
 <li><p><strong>max_sites</strong> (<em>int</em>) – if possible, will reduce Compositions to at most
 this many sites to speed up oxidation state guesses. If the
 composition cannot be reduced to this many sites a ValueError
@@ -2128,7 +2125,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1041-L1077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ranked_compositions_from_indeterminate_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fuzzy_formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lock_if_strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1039-L1075"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.ranked_compositions_from_indeterminate_formula" title="Link to this definition"></a></dt>
 <dd><p>Takes in a formula where capitalization might not be correctly entered,
 and suggests a ranked list of potential Composition matches.
 Author: Anubhav Jain.</p>
@@ -2165,7 +2162,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.remove_charges">
-<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L896-L906"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_charges</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L894-L904"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.remove_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a new Composition with charges from each Species removed.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2177,7 +2174,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.composition.Composition.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L793-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">elem_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L792-L841"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.Composition.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace elements in a composition. Returns a new Composition, leaving the old one unchanged.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2258,14 +2255,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.composition.CompositionError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1329-L1330"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompositionError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1327-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.CompositionError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for composition errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.composition.reduce_formula">
-<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1221-L1269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">reduce_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sym_amt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">iupac_ordering</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/composition.py#L1219-L1267"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.composition.reduce_formula" title="Link to this definition"></a></dt>
 <dd><p>Helper function to reduce a sym_amt dict to a reduced formula and factor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3861,7 +3858,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.lattice.Lattice.get_points_in_sphere_old">
-<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_points_in_sphere_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.lattice.Lattice.get_points_in_sphere_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -6752,7 +6749,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Classes representing Element, Species (Element + oxidation state) and PeriodicTable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1479-L1483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1477-L1481"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><code class="xref py py-class docutils literal notranslate"><span class="pre">DummySpecies</span></code></a></p>
 <p>This maps the historical grammatically inaccurate DummySpecie to DummySpecies
 to maintain backwards compatibility.</p>
@@ -6775,7 +6772,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1302-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DummySpecies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'X'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1300-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>A special specie for representing non-traditional elements or species. For
 example, representation of vacancies (charged or otherwise), or special
@@ -6871,13 +6868,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1450-L1458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1448-L1456"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1460-L1469"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1458-L1467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -6890,7 +6887,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.DummySpecies.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1422-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1420-L1446"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.DummySpecies.from_str" title="Link to this definition"></a></dt>
 <dd><p>Get a Dummy from a string representation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8680,7 +8677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.ElementType">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1541-L1562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ElementType</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">value</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">names</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">module</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qualname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">boundary</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1539-L1560"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.ElementType" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Enum</span></code></p>
 <p>Enum for element types.</p>
 <dl class="py attribute">
@@ -8777,7 +8774,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Specie">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1472-L1476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Specie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1470-L1474"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Specie" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><code class="xref py py-class docutils literal notranslate"><span class="pre">Species</span></code></a></p>
 <p>This maps the historical grammatically inaccurate Specie to Species
 to maintain backwards compatibility.</p>
@@ -8799,7 +8796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L952-L1299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">oxidation_state</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L952-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <a class="reference internal" href="pymatgen.util.html#pymatgen.util.string.Stringify" title="pymatgen.util.string.Stringify"><code class="xref py py-class docutils literal notranslate"><span class="pre">Stringify</span></code></a></p>
 <p>An extension of Element with optional oxidation state and spin. Properties associated
 with Species should be “idealized” values, not calculated values. For example,
@@ -8827,7 +8824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1280-L1288"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1278-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-able dictionary representation.</p>
 </dd></dl>
 
@@ -8845,7 +8842,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1290-L1299"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1288-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>dct</strong> (<em>dict</em>) – Dict representation.</p>
@@ -8882,7 +8879,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_crystal_field_spin">
-<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1224-L1278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_crystal_field_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">coordination</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'oct'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tet'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'oct'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_config</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'low'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'high'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'high'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1223-L1276"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_crystal_field_spin" title="Link to this definition"></a></dt>
 <dd><p>Calculate the crystal field spin based on coordination and spin
 configuration. Only works for transition metal species.</p>
 <dl class="field-list simple">
@@ -8921,7 +8918,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.periodic_table.Species.get_shannon_radius">
-<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1189-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_shannon_radius</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'Low</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'High</span> <span class="pre">Spin'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">radius_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'ionic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'crystal'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'ionic'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/periodic_table.py#L1189-L1221"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.periodic_table.Species.get_shannon_radius" title="Link to this definition"></a></dt>
 <dd><p>Get the local environment specific ionic radius for species.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9524,7 +9521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 IMolecule and IStructure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3189-L3859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IMolecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3166-L3836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Molecule object without periodicity. Essentially a
 sequence of sites. IMolecule is made to be immutable so that they can
@@ -9566,13 +9563,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3488-L3503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3465-L3480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of Molecule.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.break_bond">
-<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3399-L3435"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">break_bond</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ind1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ind2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3376-L3412"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.break_bond" title="Link to this definition"></a></dt>
 <dd><p>Get two molecules based on breaking the bond between atoms
 at index ind1 and ind2.</p>
 <dl class="field-list simple">
@@ -9608,7 +9605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3341-L3347"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3318-L3324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9619,7 +9616,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3505-L3519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3482-L3496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Molecule object from a dict representation created using as_dict().</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9633,7 +9630,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3822-L3859"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3799-L3836"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a molecule from a file. Supported formats include xyz,
 gaussian input (gjf|g03|g09|com|inp), Gaussian output (.out|and
 pymatgen’s JSON-serialized molecules. Using openbabel,
@@ -9651,7 +9648,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3349-L3397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3326-L3374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a Molecule from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9680,7 +9677,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3775-L3820"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'xyz'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'gjf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g03'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'g09'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'com'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'inp'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3752-L3797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.from_str" title="Link to this definition"></a></dt>
 <dd><p>Reads the molecule from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9701,7 +9698,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_boxed_structure">
-<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3580-L3699"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_boxed_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">a</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">b</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">c</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">images</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(1,</span> <span class="pre">1,</span> <span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">random_rotation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_dist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cls</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">offset</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">no_cross</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorder</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3557-L3676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_boxed_structure" title="Link to this definition"></a></dt>
 <dd><p>Create a Structure from a Molecule by putting the Molecule in the
 center of a orthorhombic box. Useful for creating Structure for
 calculating molecules using periodic codes.</p>
@@ -9738,7 +9735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_centered_molecule">
-<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3701-L3718"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_centered_molecule</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3678-L3695"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_centered_molecule" title="Link to this definition"></a></dt>
 <dd><p>Get a Molecule centered at the center of mass.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -9749,7 +9746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_covalent_bonds">
-<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3437-L3451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_covalent_bonds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.bonds.CovalentBond" title="pymatgen.core.bonds.CovalentBond"><span class="pre">CovalentBond</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3414-L3428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_covalent_bonds" title="Link to this definition"></a></dt>
 <dd><p>Determine the covalent bonds in a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9764,7 +9761,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3521-L3531"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3498-L3508"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9781,7 +9778,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3550-L3562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3527-L3539"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -9799,7 +9796,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3564-L3578"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3541-L3555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -9818,7 +9815,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3533-L3548"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Neighbor" title="pymatgen.core.structure.Neighbor"><span class="pre">Neighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3510-L3525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from a point.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9835,7 +9832,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.get_zmatrix">
-<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3453-L3486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zmatrix</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3430-L3463"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.get_zmatrix" title="Link to this definition"></a></dt>
 <dd><p>Get a z-matrix representation of the molecule.</p>
 </dd></dl>
 
@@ -9853,7 +9850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IMolecule.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3720-L3773"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3697-L3750"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IMolecule.to" title="Link to this definition"></a></dt>
 <dd><p>Outputs the molecule to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9885,7 +9882,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L973-L3186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">IStructure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L972-L3163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.SiteCollection" title="pymatgen.core.structure.SiteCollection"><code class="xref py py-class docutils literal notranslate"><span class="pre">SiteCollection</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Basic immutable Structure object with periodicity. Essentially a sequence
 of PeriodicSites having a common lattice. IStructure is made to be
@@ -9947,7 +9944,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dataframe">
-<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2785-L2809"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dataframe</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">pd.DataFrame</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2784-L2808"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Create a Pandas DataFrame of the sites.
 Structure-level attributes are stored in DataFrame.attrs.</p>
 <p class="rubric">Example</p>
@@ -9958,7 +9955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2735-L2783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2734-L2782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Dict representation of Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -9991,7 +9988,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.copy">
-<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2272-L2332"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sanitize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2271-L2331"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.copy" title="Link to this definition"></a></dt>
 <dd><p>Convenience method to get a copy of the structure, with options to add
 site properties.</p>
 <dl class="field-list simple">
@@ -10039,7 +10036,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2811-L2835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'abivars'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2810-L2834"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Reconstitute a Structure from a dict representation of Structure
 created using as_dict().</p>
 <dl class="field-list simple">
@@ -10057,7 +10054,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3047-L3137"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3024-L3114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a file. For example, anything ending in
 a “cif” is assumed to be a Crystallographic Information Format file.
 Supported formats include CIF, POSCAR/CONTCAR, CHGCAR, LOCPOT,
@@ -10080,24 +10077,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 </dd></dl>
 
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_id">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_id</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">id_</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">source</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'Materials</span> <span class="pre">Project'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'COD'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Materials</span> <span class="pre">Project'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2941-L2961"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_id" title="Link to this definition"></a></dt>
-<dd><p>Load a structure file based on an id, usually from an online source.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>id</strong> – The id associated with the structure. E.g., the Materials Project id.</p></li>
-<li><p><strong>source</strong> – Source of the data. Defaults to “Materials Project”.</p></li>
-<li><p><strong>**kwargs</strong> – Pass-through to any API calls.</p></li>
-</ul>
-</dd>
-</dl>
-</dd></dl>
-
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_magnetic_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1342-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_magnetic_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">msg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.symmetry.html#pymatgen.symmetry.maggroups.MagneticSpaceGroup" title="pymatgen.symmetry.maggroups.MagneticSpaceGroup"><span class="pre">MagneticSpaceGroup</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1341-L1443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_magnetic_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a magnetic spacegroup. Note that only
 symmetrically distinct species, coords and magmoms should be provided.]
 All equivalent sites are generated from the spacegroup operations.</p>
@@ -10156,7 +10138,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_sites">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1184-L1240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1183-L1239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_sites" title="Link to this definition"></a></dt>
 <dd><p>Convenience constructor to make a IStructure from a list of sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10187,7 +10169,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_spacegroup">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1242-L1340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_spacegroup</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Element" title="pymatgen.core.periodic_table.Element"><span class="pre">Element</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.Species" title="pymatgen.core.periodic_table.Species"><span class="pre">Species</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.periodic_table.DummySpecies" title="pymatgen.core.periodic_table.DummySpecies"><span class="pre">DummySpecies</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1241-L1339"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_spacegroup" title="Link to this definition"></a></dt>
 <dd><p>Generate a structure using a spacegroup. Note that only symmetrically
 distinct species and coords should be provided. All equivalent sites
 are generated from the spacegroup operations.</p>
@@ -10238,7 +10220,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2963-L3045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">merge_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2940-L3022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read a structure from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10264,7 +10246,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors">
-<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1952-L2038"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1951-L2037"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10313,12 +10295,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_all_neighbors_py">
-<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2040-L2114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_all_neighbors_py</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2039-L2113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_all_neighbors_py" title="Link to this definition"></a></dt>
 <dd><p>Get neighbors for each atom in the unit cell, out to a distance r.
 Use this method if you are planning on looping over all sites in the
 crystal. If you only want neighbors for a particular site, use the
@@ -10363,7 +10345,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_distance">
-<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1574-L1592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">jimage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1573-L1591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between site i and j assuming periodic boundary
 conditions. If the index jimage of two sites atom j is not specified it
 selects the jimage nearest to the i atom and returns the distance and
@@ -10387,7 +10369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes">
-<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2450-L2479"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_miller_index_from_site_indexes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site_ids</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">round_dp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">MillerIndex</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2449-L2478"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_miller_index_from_site_indexes" title="Link to this definition"></a></dt>
 <dd><p>Get the Miller index of a plane from a set of sites indexes.</p>
 <p>A minimum of 3 sites are required. If more than 3 sites are given
 the best plane that minimises the distance to all points will be
@@ -10415,7 +10397,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1735-L1795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1734-L1794"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Get neighbor lists using numpy array representations without constructing
 Neighbor objects. If the cython extension is installed, this method will
 be orders of magnitude faster than <cite>get_all_neighbors_old</cite> and 2-3x faster
@@ -10453,7 +10435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors">
-<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1642-L1663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1641-L1662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors" title="Link to this definition"></a></dt>
 <dd><p>Get all neighbors to a site within a sphere of radius r. Excludes the
 site itself.</p>
 <dl class="field-list simple">
@@ -10475,7 +10457,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_in_shell">
-<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2199-L2225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_in_shell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">origin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2198-L2224"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_in_shell" title="Link to this definition"></a></dt>
 <dd><p>Get all sites in a shell centered on origin (coords) between radii
 r-dr and r+dr.</p>
 <dl class="field-list simple">
@@ -10499,12 +10481,12 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_neighbors_old">
-<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_neighbors_old</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_neighbors_old" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_orderings">
-<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2687-L2733"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orderings</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'enum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sqs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'enum'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2686-L2732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_orderings" title="Link to this definition"></a></dt>
 <dd><p>Get list of orderings for a disordered structure. If structure
 does not contain disorder, the default structure is returned.</p>
 <dl class="field-list simple">
@@ -10530,7 +10512,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_primitive_structure">
-<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2481-L2685"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_primitive_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.25</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_site_props</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_latt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2480-L2684"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_primitive_structure" title="Link to this definition"></a></dt>
 <dd><p>Find a smaller unit cell than the input. Sometimes it doesn’t
 find the smallest possible one, so this method is recursively called
 until it is unable to find a smaller cell.</p>
@@ -10559,7 +10541,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_reduced_structure">
-<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2242-L2270"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_reduced_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'niggli'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2241-L2269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_reduced_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a reduced structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10577,7 +10559,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sites_in_sphere">
-<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1594-L1640"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sites_in_sphere</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">include_image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.PeriodicNeighbor" title="pymatgen.core.structure.PeriodicNeighbor"><span class="pre">PeriodicNeighbor</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1593-L1639"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sites_in_sphere" title="Link to this definition"></a></dt>
 <dd><p>Find all sites within a sphere from the point, including a site (if any)
 sitting on the point itself. This includes sites in other periodic images.</p>
 <p>Algorithm:</p>
@@ -10610,7 +10592,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_sorted_structure">
-<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2227-L2240"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_sorted_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2226-L2239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_sorted_structure" title="Link to this definition"></a></dt>
 <dd><p>Get a sorted copy of the structure. The parameters have the same
 meaning as in list.sort. By default, sites are sorted by the
 electronegativity of the species.</p>
@@ -10629,7 +10611,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_space_group_info">
-<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1511-L1536"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_space_group_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1510-L1535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_space_group_info" title="Link to this definition"></a></dt>
 <dd><p>Get the spacegroup of a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10655,7 +10637,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.get_symmetric_neighbor_list">
-<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1797-L1950"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symmetric_neighbor_list</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">r</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sg</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unique</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">numerical_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">exclude_self</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">ndarray</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1796-L1949"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.get_symmetric_neighbor_list" title="Link to this definition"></a></dt>
 <dd><p>Similar to ‘get_neighbor_list’ with sites=None, but the neighbors are
 grouped by symmetry. The returned values are a tuple of numpy arrays
 (center_indices, points_indices, offset_vectors, distances, symmetry_indices).
@@ -10704,7 +10686,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.interpolate">
-<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2334-L2448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">interpolate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">end_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">nimages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Iterable</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interpolate_lattices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">autosort_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_amplitude</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2333-L2447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.interpolate" title="Link to this definition"></a></dt>
 <dd><p>Interpolate between this structure and end_structure. Useful for
 construction of NEB inputs. To obtain useful results, the cell setting
 and order of sites must consistent across the start and end structures.</p>
@@ -10757,7 +10739,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.matches">
-<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1538-L1562"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">matches</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">other</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">anonymous</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1537-L1561"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.matches" title="Link to this definition"></a></dt>
 <dd><p>Check whether this structure is similar to another structure.
 Basically a convenience method to call structure matching.</p>
 <dl class="field-list simple">
@@ -10794,7 +10776,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2837-L2939"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">FileFormats</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L2836-L2938"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to" title="Link to this definition"></a></dt>
 <dd><p>Output the structure to a file or string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10827,7 +10809,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_cell">
-<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3141-L3162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_cell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cell_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'primitive'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'conventional'</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3118-L3139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_cell" title="Link to this definition"></a></dt>
 <dd><p>Get a cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10848,7 +10830,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_conventional">
-<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3176-L3186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_conventional</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3153-L3163"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_conventional" title="Link to this definition"></a></dt>
 <dd><p>Get a conventional cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10866,7 +10848,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.to_primitive">
-<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3164-L3174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_primitive</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3141-L3151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.to_primitive" title="Link to this definition"></a></dt>
 <dd><p>Get a primitive cell based on the current structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10884,7 +10866,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.IStructure.unset_charge">
-<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1446-L1448"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unset_charge</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L1445-L1447"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.IStructure.unset_charge" title="Link to this definition"></a></dt>
 <dd><p>Reset the charge to None. E.g. to compute it dynamically based on oxidation states.</p>
 </dd></dl>
 
@@ -10898,7 +10880,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4706-L5197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Molecule</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_spin_check</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4683-L5174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><code class="xref py py-class docutils literal notranslate"><span class="pre">IMolecule</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable Molecule. It has all the methods in IMolecule,
 and allows a user to perform edits on the molecule.</p>
@@ -10936,7 +10918,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4813-L4838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4790-L4815"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10956,7 +10938,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5030-L5046"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5007-L5023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10973,7 +10955,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5183-L5197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'gfn2-xtb'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5160-L5174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -10993,7 +10975,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4877-L4907"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4854-L4884"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11015,7 +10997,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5008-L5028"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4985-L5005"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries.</p>
 <dl class="field-list simple">
@@ -11033,7 +11015,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5144-L5181"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'gfn2-xtb'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Self</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5121-L5158"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a molecule relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11065,7 +11047,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4927-L4937"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4904-L4914"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11082,7 +11064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4909-L4925"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4886-L4902"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of a species from a molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11099,7 +11081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4965-L5006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4942-L4983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11122,7 +11104,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.set_charge_and_spin">
-<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4840-L4875"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge_and_spin</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_multiplicity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4817-L4852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.set_charge_and_spin" title="Link to this definition"></a></dt>
 <dd><p>Set the charge and spin multiplicity.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11145,7 +11127,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5048-L5142"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Self</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5025-L5119"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11182,7 +11164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Molecule.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4939-L4963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4916-L4940"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Molecule.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell.</p>
 <dl class="field-list simple">
@@ -11206,7 +11188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L70-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Neighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L69-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><code class="xref py py-class docutils literal notranslate"><span class="pre">Site</span></code></a></p>
 <p>Simple Site subclass to contain a neighboring atom that skips all the unnecessary checks for speed. Can be
 used as a fixed-length tuple of size 3 to retain backwards compatibility with past use cases.</p>
@@ -11228,13 +11210,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L112-L114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L111-L113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Neighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L116-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L115-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Neighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a Neighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11250,7 +11232,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L129-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PeriodicNeighbor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.composition.Composition" title="pymatgen.core.composition.Composition"><span class="pre">Composition</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nn_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">image</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(0,</span> <span class="pre">0,</span> <span class="pre">0)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L128-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><code class="xref py py-class docutils literal notranslate"><span class="pre">PeriodicSite</span></code></a></p>
 <p>Simple PeriodicSite subclass to contain a neighboring atom that skips all
 the unnecessary checks for speed. Can be used as a fixed-length tuple of
@@ -11276,7 +11258,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L183-L185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L182-L184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Note that method calls the super of Site, which is MSONable itself.</p>
 </dd></dl>
 
@@ -11288,7 +11270,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.PeriodicNeighbor.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L187-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L186-L196"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.PeriodicNeighbor.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a PeriodicNeighbor from a dict.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11304,7 +11286,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L200-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SiteCollection</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L199-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Sequence</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">ABC</span></code></p>
 <p>Basic SiteCollection. Essentially a sequence of Sites or PeriodicSites.
 This serves as a base class for Molecule (a collection of Site, i.e., no
@@ -11317,7 +11299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L614-L635"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L613-L634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11338,7 +11320,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_guess</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L674-L686"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_guess" title="Link to this definition"></a></dt>
 <dd><p>Decorates the structure with oxidation state, guessing
 using Composition.oxi_state_guesses(). If multiple guesses are found
 we take the first one.</p>
@@ -11351,7 +11333,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site">
-<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L637-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_oxidation_state_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">oxidation_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L636-L661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_oxidation_state_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add oxidation states to a structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11372,7 +11354,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_site_property">
-<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L529-L554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">values</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L528-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_site_property" title="Link to this definition"></a></dt>
 <dd><p>Add a property to a site. Note: This is the preferred method
 for adding magnetic moments, selective dynamics, and related
 site-specific properties to a structure/molecule object.</p>
@@ -11401,7 +11383,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_element">
-<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L689-L705"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_element</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L688-L704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_element" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11413,7 +11395,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.add_spin_by_site">
-<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L707-L724"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spin_by_site</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L706-L723"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.add_spin_by_site" title="Link to this definition"></a></dt>
 <dd><p>Add spin states to structure by site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11468,7 +11450,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.copy">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L240-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">copy</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L239-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.copy" title="Link to this definition"></a></dt>
 <dd><p>Get a copy of itself. Concrete subclasses should implement this
 method.</p>
 </dd></dl>
@@ -11489,7 +11471,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.extract_cluster">
-<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L737-L761"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">extract_cluster</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L736-L760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.extract_cluster" title="Link to this definition"></a></dt>
 <dd><p>Extract a cluster of atoms based on bond lengths.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11512,7 +11494,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_ase_atoms">
-<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L959-L970"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">from_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L958-L969"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert ase.Atoms to pymatgen Structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11526,19 +11508,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_file">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L523-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L522-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a filename.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L517-L521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L516-L520"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.from_str" title="Link to this definition"></a></dt>
 <dd><p>Read in SiteCollection from a string.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_angle">
-<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L455-L468"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_angle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L454-L467"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_angle" title="Link to this definition"></a></dt>
 <dd><p>Get angle specified by three sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11556,7 +11538,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_dihedral">
-<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L470-L487"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dihedral</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">l</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L469-L486"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_dihedral" title="Link to this definition"></a></dt>
 <dd><p>Get dihedral angle specified by four sites.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11575,7 +11557,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.get_distance">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L247-L258"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_distance</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">i</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">j</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L246-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.get_distance" title="Link to this definition"></a></dt>
 <dd><p>Get distance between sites at index i and j.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11592,13 +11574,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.group_by_types">
-<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L315-L320"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">group_by_types</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterator</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.sites.Site" title="pymatgen.core.sites.Site"><span class="pre">Site</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L314-L319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.group_by_types" title="Link to this definition"></a></dt>
 <dd><p>Iterate over species grouped by type.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.indices_from_symbol">
-<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L322-L326"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">indices_from_symbol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symbol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="p"><span class="pre">...</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L321-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.indices_from_symbol" title="Link to this definition"></a></dt>
 <dd><p>Get a tuple with the sequential indices of the sites
 that contain an element with the given chemical symbol.</p>
 </dd></dl>
@@ -11612,7 +11594,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.is_valid">
-<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L489-L504"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">is_valid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L488-L503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.is_valid" title="Link to this definition"></a></dt>
 <dd><p>True if SiteCollection does not contain atoms that are too close
 together. Note that the distance definition is based on type of
 SiteCollection. Cartesian distances are used for non-periodic
@@ -11661,7 +11643,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.relabel_sites">
-<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L359-L383"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relabel_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ignore_uniq</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L358-L382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.relabel_sites" title="Link to this definition"></a></dt>
 <dd><p>Relabel sites to ensure they are unique.</p>
 <p>Site labels are updated in-place, and relabeled by suffixing _1, _2, …, _n for duplicates.
 Call Structure.copy().relabel_sites() to avoid modifying the original structure.</p>
@@ -11681,13 +11663,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_oxidation_states">
-<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L664-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_oxidation_states</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L663-L672"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_oxidation_states" title="Link to this definition"></a></dt>
 <dd><p>Removes oxidation states from a structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_site_property">
-<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L556-L568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_site_property</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">property_name</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L555-L567"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_site_property" title="Link to this definition"></a></dt>
 <dd><p>Removes a property to a site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11704,13 +11686,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.remove_spin">
-<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L726-L735"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_spin</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L725-L734"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.remove_spin" title="Link to this definition"></a></dt>
 <dd><p>Remove spin states from structure.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.replace_species">
-<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L570-L612"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species_mapping</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">SpeciesLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L569-L611"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.replace_species" title="Link to this definition"></a></dt>
 <dd><p>Replace species.</p>
 <p>Note that this resets the label of any affected site to species_string.</p>
 <dl class="field-list simple">
@@ -11778,14 +11760,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L506-L511"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L505-L510"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to" title="Link to this definition"></a></dt>
 <dd><p>Generate string representations (cif, json, poscar, ….) of SiteCollections (e.g.,
 molecules / structures). Should return str or None if written to a file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_ase_atoms">
-<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L946-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_ase_atoms</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.feff.html#pymatgen.io.feff.inputs.Atoms" title="pymatgen.io.feff.inputs.Atoms"><span class="pre">Atoms</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L945-L956"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_ase_atoms" title="Link to this definition"></a></dt>
 <dd><p>Convert the structure/molecule to an ase.Atoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11799,7 +11781,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.SiteCollection.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L513-L515"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'cif'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'poscar'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cssr'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'json'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yaml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'yml'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'xsf'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'res'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'pwmat'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">''</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L512-L514"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.SiteCollection.to_file" title="Link to this definition"></a></dt>
 <dd><p>A more intuitive alias for .to().</p>
 </dd></dl>
 
@@ -11819,7 +11801,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3862-L4703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.lattice.Lattice" title="pymatgen.core.lattice.Lattice"><span class="pre">Lattice</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">CompositionLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">site_properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3839-L4680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><code class="xref py py-class docutils literal notranslate"><span class="pre">IStructure</span></code></a>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableSequence</span></code></p>
 <p>Mutable version of structure.</p>
 <p>Create a periodic structure.</p>
@@ -11868,7 +11850,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.append">
-<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4021-L4050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">append</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L3998-L4027"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.append" title="Link to this definition"></a></dt>
 <dd><p>Append a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11890,7 +11872,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_operation">
-<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4275-L4319"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_operation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">symm_op</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.operations.SymmOp" title="pymatgen.core.operations.SymmOp"><span class="pre">SymmOp</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">fractional</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4252-L4296"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_operation" title="Link to this definition"></a></dt>
 <dd><p>Apply a symmetry operation to the structure in place and return the modified
 structure. The lattice is operated on by the rotation matrix only.
 Coords are operated in full and then transformed to the new lattice.</p>
@@ -11914,7 +11896,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.apply_strain">
-<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4321-L4340"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_strain</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">strain</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4298-L4317"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.apply_strain" title="Link to this definition"></a></dt>
 <dd><p>Apply a strain to the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11939,7 +11921,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.calculate">
-<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4638-L4653"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">calculate</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Calculator</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4615-L4630"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.calculate" title="Link to this definition"></a></dt>
 <dd><p>Perform an ASE calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11960,7 +11942,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.from_prototype">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4655-L4703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prototype</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prototype</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4632-L4680"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.from_prototype" title="Link to this definition"></a></dt>
 <dd><p>Rapidly construct common prototype structures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -11982,7 +11964,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.insert">
-<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4052-L4088"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">insert</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_proximity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4029-L4065"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.insert" title="Link to this definition"></a></dt>
 <dd><p>Insert a site to the structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12012,7 +11994,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.make_supercell">
-<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4482-L4521"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_supercell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_place</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4459-L4498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.make_supercell" title="Link to this definition"></a></dt>
 <dd><p>Create a supercell.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12049,7 +12031,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.merge_sites">
-<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4537-L4579"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">merge_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'sum'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'delete'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'sum'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4514-L4556"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.merge_sites" title="Link to this definition"></a></dt>
 <dd><p>Merges sites (adding occupancies) within tol of each other.
 Removes site properties.</p>
 <dl class="field-list simple">
@@ -12073,7 +12055,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.perturb">
-<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4453-L4480"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">perturb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4430-L4457"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.perturb" title="Link to this definition"></a></dt>
 <dd><p>Perform a random perturbation of the sites in a structure to break
 symmetries. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12097,7 +12079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.relax">
-<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4593-L4636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">relax</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">calculator</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Calculator</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'m3gnet'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relax_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optimizer</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Optimizer</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'FIRE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">500</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stress_weight</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_trajectory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">TrajectoryObserver</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.trajectory.Trajectory" title="pymatgen.core.trajectory.Trajectory"><span class="pre">Trajectory</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4570-L4613"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.relax" title="Link to this definition"></a></dt>
 <dd><p>Perform a crystal structure relaxation using an ASE calculator.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12132,7 +12114,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_sites">
-<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4262-L4273"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4239-L4250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_sites" title="Link to this definition"></a></dt>
 <dd><p>Delete sites with at indices.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12149,7 +12131,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.remove_species">
-<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4234-L4260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_species</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4211-L4237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.remove_species" title="Link to this definition"></a></dt>
 <dd><p>Remove all occurrences of several species from a structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12166,7 +12148,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.replace">
-<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4090-L4125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">replace</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">idx</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">species</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">CompositionLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4067-L4102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.replace" title="Link to this definition"></a></dt>
 <dd><p>Replace a single site. Takes either a species or a dict of species and
 occupations.</p>
 <dl class="field-list simple">
@@ -12193,7 +12175,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.rotate_sites">
-<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4399-L4451"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">rotate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">theta</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">anchor</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4376-L4428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.rotate_sites" title="Link to this definition"></a></dt>
 <dd><p>Rotate specific sites by some angle around vector at anchor. Modifies
 the structure in place.</p>
 <dl class="field-list simple">
@@ -12218,7 +12200,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.scale_lattice">
-<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4523-L4535"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scale_lattice</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">volume</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4500-L4512"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.scale_lattice" title="Link to this definition"></a></dt>
 <dd><p>Perform scaling of the lattice vectors so that length proportions
 and angles are preserved.</p>
 <dl class="field-list simple">
@@ -12236,7 +12218,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.set_charge">
-<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4581-L4591"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_charge</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.0</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4558-L4568"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.set_charge" title="Link to this definition"></a></dt>
 <dd><p>Set the overall structure charge.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12253,7 +12235,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.sort">
-<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4342-L4360"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sort</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Callable</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4319-L4337"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.sort" title="Link to this definition"></a></dt>
 <dd><p>Sort a structure in place. The parameters have the same meaning as in
 list.sort(). By default, sites are sorted by the electronegativity of
 the species. The difference between this method and
@@ -12280,7 +12262,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.substitute">
-<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4127-L4232"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">substitute</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">index</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">func_group</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.core.structure.IMolecule" title="pymatgen.core.structure.IMolecule"><span class="pre">IMolecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bond_order</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4104-L4209"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.substitute" title="Link to this definition"></a></dt>
 <dd><p>Substitute atom at index with a functional group.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -12317,7 +12299,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.structure.Structure.translate_sites">
-<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4362-L4397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">translate_sites</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">indices</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vector</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ArrayLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">frac_coords</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L4339-L4374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.Structure.translate_sites" title="Link to this definition"></a></dt>
 <dd><p>Translate specific sites by some vector, keeping the sites within the
 unit cell. Modifies the structure in place.</p>
 <dl class="field-list simple">
@@ -12345,7 +12327,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.structure.StructureError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5200-L5203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/structure.py#L5177-L5180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.structure.StructureError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for Structure.
 Raised when the structure has problems, e.g. atoms that are too close.</p>
@@ -14456,7 +14438,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ul>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L503-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ArrayWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_array</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NDArray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L497-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">ndarray</span></code></p>
 <p>Subclasses numpy.ndarray to attach a unit type. Typically, you should
 use the pre-defined unit type subclasses such as EnergyArray,
@@ -14487,7 +14469,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.conversions">
-<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L683-L688"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">conversions</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L677-L682"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.conversions" title="Link to this definition"></a></dt>
 <dd><p>Get a string showing the available conversions.
 Useful tool in interactive mode.</p>
 </dd></dl>
@@ -14500,7 +14482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.ArrayWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L645-L663"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L639-L657"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.ArrayWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -14561,7 +14543,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L278-L500"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FloatWithUnit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">val</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L280-L494"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">float</span></code></p>
 <p>Subclasses float to attach a unit type. Typically, you should use the
 pre-defined unit type subclasses such as Energy, Length, etc. instead of
@@ -14607,10 +14589,10 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L444-L464"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L438-L458"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.from_str" title="Link to this definition"></a></dt>
 <dd><p>Convert string to FloatWithUnit.</p>
 <dl class="simple">
-<dt>Example usage:</dt><dd><p>Memory.from_str(“1. MB”).</p>
+<dt>Example usage:</dt><dd><p>Memory.from_str(“1. Mb”).</p>
 </dd>
 </dl>
 </dd></dl>
@@ -14623,7 +14605,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.FloatWithUnit.to">
-<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L466-L483"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L460-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.FloatWithUnit.to" title="Link to this definition"></a></dt>
 <dd><p>Convert to a new unit. Right now, only support
 1 to 1 mapping of units of each type.</p>
 <dl class="field-list simple">
@@ -14693,7 +14675,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>val</strong> (<em>float</em>) – Value</p></li>
-<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. KB, MB, GB, TB. Must be valid unit or UnitError
+<li><p><strong>unit</strong> (<a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><em>Unit</em></a>) – e.g. Kb, Mb, Gb, Tb. Must be valid unit or UnitError
 is raised.</p></li>
 </ul>
 </dd>
@@ -14731,7 +14713,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L149-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit_def</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L151-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Mapping</span></code></p>
 <p>Represent a unit, e.g. “m” for meters, etc. Supports compound units.
 Only integer powers are supported.</p>
@@ -14764,7 +14746,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.core.units.Unit.get_conversion_factor">
-<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L253-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conversion_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">new_unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.Unit" title="pymatgen.core.units.Unit"><span class="pre">Unit</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L255-L277"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.Unit.get_conversion_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the conversion factor between this unit and a new unit.
 Compound units are supported, but must have the same powers in each
 unit type.</p>
@@ -14779,14 +14761,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.core.units.UnitError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L145-L146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">UnitError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L147-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.UnitError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">BaseException</span></code></p>
 <p>Exception class for unit errors.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.obj_with_unit">
-<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L777-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">obj_with_unit</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unit</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.FloatWithUnit" title="pymatgen.core.units.FloatWithUnit"><span class="pre">FloatWithUnit</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.core.units.ArrayWithUnit" title="pymatgen.core.units.ArrayWithUnit"><span class="pre">ArrayWithUnit</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L771-L791"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.obj_with_unit" title="Link to this definition"></a></dt>
 <dd><p>Get a FloatWithUnit instance if obj is scalar, a dictionary of
 objects with units if obj is a dict, else an instance of
 ArrayWithUnit.</p>
@@ -14802,7 +14784,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.core.units.unitized">
-<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L800-L843"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">unitized</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">unit</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/units.py#L794-L837"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.core.units.unitized" title="Link to this definition"></a></dt>
 <dd><p>Decorator to assign units to the output of a function. You can also
 use it to standardize the output units of a function that already returns
 a FloatWithUnit or ArrayWithUnit. For sequences, all values in the sequences
diff --git a/docs/pymatgen.electronic_structure.html b/docs/pymatgen.electronic_structure.html
index 13a03ba04af..f563ea5c9fa 100644
--- a/docs/pymatgen.electronic_structure.html
+++ b/docs/pymatgen.electronic_structure.html
@@ -1144,7 +1144,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </div></blockquote>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L712-L2143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapAnalyzer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_steps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mu_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seebeck_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kappa_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">hall_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">intrans</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_partial</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">carrier_conc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warning</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_bands</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bz_kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi_surface_data</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L715-L2146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Store all the data from a boltztrap run.</p>
 <p>Constructor taking directly all the data generated by Boltztrap. You
@@ -1232,13 +1232,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1981-L2003"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1984-L2006"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L889-L954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">check_acc_bzt_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sbs_bz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sbs_ref</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">warn_thr</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(0.03,</span> <span class="pre">0.03)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L892-L957"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.check_acc_bzt_bands" title="Link to this definition"></a></dt>
 <dd><p>Compare sbs_bz BandStructureSymmLine calculated with boltztrap with
 the sbs_ref BandStructureSymmLine as reference (from MP for
 instance), computing correlation and energy difference for eight bands
@@ -1271,7 +1271,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2005-L2143"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2008-L2146"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>data</strong> – Dict representation.</p>
@@ -1284,7 +1284,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1935-L1979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_files</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="p"><span class="pre">-</span></span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="m"><span class="pre">1</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1938-L1982"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.from_files" title="Link to this definition"></a></dt>
 <dd><p>Get a BoltztrapAnalyzer object from a set of files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1301,7 +1301,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass">
-<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1221-L1297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_average_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1224-L1300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_average_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Get the average effective mass tensor. We call it average because
 it takes into account all the bands
 and regions in the Brillouin zone. This is different than the standard
@@ -1355,7 +1355,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1633-L1641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1636-L1644"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the carrier concentration (in cm^-3).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -1371,7 +1371,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos">
-<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1570-L1621"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complete_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">analyzer_for_second_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1573-L1624"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complete_dos" title="Link to this definition"></a></dt>
 <dd><p>Get a CompleteDos object with the DOS from the interpolated projected band structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1399,7 +1399,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor">
-<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1357-L1416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_complexity_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'tensor'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1360-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_complexity_factor" title="Link to this definition"></a></dt>
 <dd><p>Fermi surface complexity factor respect to calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1433,7 +1433,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity">
-<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L987-L1020"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L990-L1023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the conductivity (1/Ohm*m) in either a full 3x3 tensor
 form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1476,7 +1476,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme">
-<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1418-L1525"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_extreme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">target_prop</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">maximize</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotropy_tolerance</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_average</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1421-L1528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme" title="Link to this definition"></a></dt>
 <dd><p>Use eigenvalues over a range of carriers, temperatures, and doping levels, to estimate the “best”
 value that can be achieved for the given target_property. Note that
 this method searches the doping dict only, not the full mu dict.</p>
@@ -1504,7 +1504,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration">
-<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1643-L1661"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hall_carrier_concentration</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1646-L1664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_hall_carrier_concentration" title="Link to this definition"></a></dt>
 <dd><p>Get the Hall carrier concentration (in cm^-3). This is the trace of
 the Hall tensor (see Boltztrap source code) Hall carrier concentration
 are not always exactly the same than carrier concentration.</p>
@@ -1522,7 +1522,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds">
-<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1623-L1631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_mu_bounds</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1626-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_mu_bounds" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>temp</strong> – Temperature.</p>
@@ -1535,7 +1535,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor">
-<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1022-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_power_factor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1025-L1085"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_power_factor" title="Link to this definition"></a></dt>
 <dd><p>Get the power factor (Seebeck^2 * conductivity) in units
 microW/(m*K^2) in either a full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1579,7 +1579,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck">
-<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L956-L985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L959-L988"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck" title="Link to this definition"></a></dt>
 <dd><p>Get the seebeck coefficient (microV/K) in either a
 full 3x3 tensor form, as 3 eigenvalues, or as the average value
 (trace/3.0) If doping_levels=True, the results are given at
@@ -1620,7 +1620,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass">
-<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1299-L1355"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_seebeck_eff_mass</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1302-L1358"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_seebeck_eff_mass" title="Link to this definition"></a></dt>
 <dd><p>Seebeck effective mass calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
 from ab initio band structure calculations.
@@ -1654,7 +1654,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands">
-<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L841-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_symm_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L844-L890"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_symm_bands" title="Link to this definition"></a></dt>
 <dd><p>Useful to read bands from Boltztrap output and get a BandStructureSymmLine object
 comparable with that one from a DFT calculation (if the same kpt_line is
 provided). Default kpt_line and labels_dict is the standard path of high symmetry
@@ -1666,7 +1666,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity">
-<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1084-L1147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_thermal_conductivity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_el</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1087-L1150"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_thermal_conductivity" title="Link to this definition"></a></dt>
 <dd><p>Get the electronic part of the thermal conductivity in either a
 full 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1711,7 +1711,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt">
-<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1149-L1219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_zt</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'eigs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_l</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1152-L1222"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.get_zt" title="Link to this definition"></a></dt>
 <dd><p>Get the ZT coefficient (S^2*cond*T/thermal cond) in either a full
 3x3 tensor form,
 as 3 eigenvalues, or as the average value (trace/3.0) If
@@ -1756,7 +1756,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1802-L1933"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_cond_and_hall</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1805-L1936"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_cond_and_hall" title="Link to this definition"></a></dt>
 <dd><p>Parse the conductivity and Hall tensors.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1775,7 +1775,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1766-L1784"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_intrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1769-L1787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_intrans" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.intrans mainly to extract the value of scissor applied
 to the bands or some other inputs.</p>
 <dl class="field-list simple">
@@ -1793,7 +1793,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1663-L1689"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_outputtrans</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1666-L1692"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_outputtrans" title="Link to this definition"></a></dt>
 <dd><p>Parse .outputtrans file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1807,7 +1807,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1786-L1800"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1789-L1803"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_struct" title="Link to this definition"></a></dt>
 <dd><p>Parse boltztrap.struct file (only the volume).</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1824,7 +1824,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1691-L1764"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">parse_transdos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">trim_dos</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L1694-L1767"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapAnalyzer.parse_transdos" title="Link to this definition"></a></dt>
 <dd><p>Parse .transdos (total DOS) and .transdos_x_y (partial DOS) files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1845,7 +1845,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L706-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L709-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">Exception</span></code></p>
 <p>Exception class for boltztrap.
 Raised when the boltztrap gives an error.</p>
@@ -1853,7 +1853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L64-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapRunner</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nelec</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'HISTO'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_grid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">run_type</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'BOLTZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauref</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauexp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tauen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">soc</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_span_around_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scissor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpt_line</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cond_band</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tmax</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1300</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tgrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_cut</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">7200</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L64-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>This class is used to run Boltztrap on a band structure object.</p>
 <dl class="field-list simple">
@@ -1928,7 +1928,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L678-L703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L681-L706"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict.</p>
 </dd></dl>
 
@@ -1946,7 +1946,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L523-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">convergence</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_input</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">clear_dir</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_lpfac</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">150</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_egrid</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L523-L679"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.BoltztrapRunner.run" title="Link to this definition"></a></dt>
 <dd><p>Write inputs (optional), run BoltzTraP, and ensure
 convergence (optional).</p>
 <dl class="field-list simple">
@@ -2041,7 +2041,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.compare_sym_bands">
-<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2193-L2254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">compare_sym_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bands_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bands_ref_obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nb</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2196-L2257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.compare_sym_bands" title="Link to this definition"></a></dt>
 <dd><p>Compute the mean of correlation between bzt and vasp bandstructure on
 sym line, for all bands and locally (for each branches) the difference
 squared (%) if nb is specified.</p>
@@ -2049,7 +2049,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.eta_from_seebeck">
-<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2274-L2281"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">eta_from_seebeck</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2277-L2284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.eta_from_seebeck" title="Link to this definition"></a></dt>
 <dd><p>It takes a value of seebeck and adjusts the analytic seebeck until it’s equal.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2063,7 +2063,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.read_cube_file">
-<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2146-L2190"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">read_cube_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2149-L2193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.read_cube_file" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Cube filename.</p>
@@ -2076,14 +2076,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2284-L2297"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2287-L2300"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_carr" title="Link to this definition"></a></dt>
 <dd><p>Calculate seebeck effective mass at a certain carrier concentration
 eta in kB*T units, n in cm-3, T in K, returns mass in m0 units.</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr">
-<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2300-L2306"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_eff_mass_from_seebeck_carr</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">seeb</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2303-L2309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_eff_mass_from_seebeck_carr" title="Link to this definition"></a></dt>
 <dd><p>Find the chemical potential where analytic and calculated seebeck are identical
 and then calculate the seebeck effective mass at that chemical potential and
 a certain carrier concentration n.</p>
@@ -2091,7 +2091,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.boltztrap.seebeck_spb">
-<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2257-L2271"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">seebeck_spb</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">eta</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/boltztrap.py#L2260-L2274"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.boltztrap.seebeck_spb" title="Link to this definition"></a></dt>
 <dd><p>Seebeck analytic formula in the single parabolic model.</p>
 </dd></dl>
 
@@ -3276,7 +3276,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module defines classes to represent the density of states, etc.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L592-L1289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L592-L1295"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><code class="xref py py-class docutils literal notranslate"><span class="pre">Dos</span></code></a></p>
 <p>This wrapper class defines a total dos, and also provides a list of PDos.
 Mainly used by pymatgen.io.vasp.Vasprun to create a complete Dos from
@@ -3318,13 +3318,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1267-L1286"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1271-L1292"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.as_dict" title="Link to this definition"></a></dt>
 <dd><p>JSON-serializable dict representation of CompleteDos.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1185-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">fp_to_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1189-L1202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.fp_to_dict" title="Link to this definition"></a></dt>
 <dd><p>Convert a fingerprint into a dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3341,13 +3341,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1252-L1265"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1256-L1269"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Get CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_center">
-<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L829-L856"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_center</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L833-L860"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_center" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band center, defined as the first moment
 relative to the Fermi level</p>
 <blockquote>
@@ -3379,7 +3379,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_filling">
-<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L785-L827"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_filling</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L785-L831"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_filling" title="Link to this definition"></a></dt>
 <dd><p>Compute the orbital-projected band filling, defined as the zeroth moment
 up to the Fermi level.</p>
 <dl class="field-list simple">
@@ -3402,7 +3402,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis">
-<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L915-L943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_kurtosis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L919-L947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_kurtosis" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected kurtosis, defined as the fourth standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^4 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3434,7 +3434,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness">
-<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L885-L913"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_skewness</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L889-L917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_skewness" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected skewness, defined as the third standardized moment</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^3 dE/int_{-inf}^{+inf} rho(E) dE)
 /
@@ -3466,7 +3466,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_band_width">
-<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L858-L883"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_band_width</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L862-L887"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_band_width" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the orbital-projected band width, defined as the square root of the second moment</dt><dd><p>sqrt(int_{-inf}^{+inf} rho(E)*(E-E_center)^2 dE/int_{-inf}^{+inf} rho(E) dE)</p>
 </dd>
@@ -3496,7 +3496,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp">
-<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NamedTuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1089-L1183"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dos_fp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'summed_pdos'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">binning</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_e</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">n_bins</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">256</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">NamedTuple</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1093-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp" title="Link to this definition"></a></dt>
 <dd><p>Generate the DOS fingerprint.</p>
 <p>Based on work of:</p>
 <p>F. Knoop, T. A. r Purcell, M. Scheffler, C. Carbogno, J. Open Source Softw. 2020, 5, 2671.
@@ -3533,7 +3533,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tanimoto</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1200-L1250"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_dos_fp_similarity</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fp1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fp2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">NamedTuple</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">col</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'All'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tanimoto</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1204-L1254"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_dos_fp_similarity" title="Link to this definition"></a></dt>
 <dd><p>Calculate the similarity index (dot product) of two fingerprints.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -3588,7 +3588,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform">
-<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1010-L1050"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_hilbert_transform</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1014-L1054"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_hilbert_transform" title="Link to this definition"></a></dt>
 <dd><p>Return the Hilbert transform of the orbital-projected density of states,
 often plotted for a Newns-Anderson analysis.</p>
 <dl class="field-list simple">
@@ -3607,7 +3607,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_n_moment">
-<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L945-L1008"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_n_moment</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">n</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L949-L1012"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_n_moment" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the nth moment of the DOS centered around the orbital-projected band center, defined as</dt><dd><p>int_{-inf}^{+inf} rho(E)*(E-E_center)^n dE/int_{-inf}^{+inf} rho(E) dE</p>
 </dd>
@@ -3721,7 +3721,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge">
-<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1052-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_upper_band_edge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">band</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">OrbitalType.d</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">SpeciesLike</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sites</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">erange</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1056-L1091"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.CompleteDos.get_upper_band_edge" title="Link to this definition"></a></dt>
 <dd><p>Get the orbital-projected upper band edge. The definition by Xin et al.
 Phys. Rev. B, 89, 115114 (2014) is used, which is the highest peak position of the
 Hilbert transform of the orbital-projected DOS.</p>
@@ -4192,7 +4192,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1292-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterCompleteDos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">total_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">pdoss</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Orbital" title="pymatgen.electronic_structure.core.Orbital"><span class="pre">Orbital</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normalize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1298-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><code class="xref py py-class docutils literal notranslate"><span class="pre">CompleteDos</span></code></a></p>
 <p>Extended CompleteDOS for Lobster.</p>
 <dl class="field-list simple">
@@ -4209,13 +4209,13 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1397-L1410"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1402-L1415"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Hydrate CompleteDos object from dict representation.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos">
-<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1375-L1395"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_element_spd_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">el</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">SpeciesLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1380-L1400"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_element_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get element and spd projected Dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4232,7 +4232,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos">
-<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1295-L1328"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_orbital_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbital</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1301-L1334"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_orbital_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the Dos for a particular orbital of a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4253,7 +4253,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos">
-<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1330-L1353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_site_t2g_eg_resolved_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">site</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.sites.PeriodicSite" title="pymatgen.core.sites.PeriodicSite"><span class="pre">PeriodicSite</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1336-L1359"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_site_t2g_eg_resolved_dos" title="Link to this definition"></a></dt>
 <dd><p>Get the t2g, eg projected DOS for a particular site.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4271,7 +4271,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos">
-<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.OrbitalType" title="pymatgen.electronic_structure.core.OrbitalType"><span class="pre">OrbitalType</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1355-L1373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_spd_dos</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1361-L1378"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.LobsterCompleteDos.get_spd_dos" title="Link to this definition"></a></dt>
 <dd><p>Get orbital projected Dos.
 For example, if 3s and 4s are included in the basis of some element, they will be both summed in the orbital
 projected DOS.</p>
@@ -4289,7 +4289,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.add_densities">
-<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1413-L1423"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_densities</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">density1</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">density2</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Mapping</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">ArrayLike</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.electronic_structure.core.Spin" title="pymatgen.electronic_structure.core.Spin"><span class="pre">Spin</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">np.ndarray</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1418-L1428"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.add_densities" title="Link to this definition"></a></dt>
 <dd><p>Sum two densities.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4306,7 +4306,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.dos.f0">
-<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1433-L1444"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">f0</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">E</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fermi</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">T</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/dos.py#L1438-L1449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.dos.f0" title="Link to this definition"></a></dt>
 <dd><p>Fermi-Dirac distribution function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4331,7 +4331,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 <p>This module implements plotter for DOS and band structure.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2233-L2788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSDOSPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'elements'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_projection</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'elements'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cb_energy_range</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fixed_cb_energy</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">egrid_interval</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">font</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'Times</span> <span class="pre">New</span> <span class="pre">Roman'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">axis_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tick_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">legend_fontsize</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bs_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'best'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rgb_legend</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fig_size</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">(11,</span> <span class="pre">8.5)</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2232-L2787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A joint, aligned band structure and density of states plot. Contributions
 from Jan Pohls as well as the online example from Germain Salvato-Vallverdu:
@@ -4360,7 +4360,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2290-L2555"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.dos.Dos" title="pymatgen.electronic_structure.dos.Dos"><span class="pre">Dos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.electronic_structure.dos.CompleteDos" title="pymatgen.electronic_structure.dos.CompleteDos"><span class="pre">CompleteDos</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">plt.Axes</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">plt.Axes</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2289-L2554"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSDOSPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4580,7 +4580,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BSPlotterProjected">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L894-L2230"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BSPlotterProjected</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.electronic_structure.bandstructure.BandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.BandStructureSymmLine"><span class="pre">BandStructureSymmLine</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L894-L2229"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BSPlotterProjected" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.electronic_structure.plotter.BSPlotter" title="pymatgen.electronic_structure.plotter.BSPlotter"><code class="xref py py-class docutils literal notranslate"><span class="pre">BSPlotter</span></code></a></p>
 <p>Plot or get data to facilitate plotting of projected
 band structure along orbitals, elements or sites.</p>
@@ -4749,7 +4749,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2791-L3665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BoltztrapPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2790-L3664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot Boltztrap data.</p>
 <dl class="field-list simple">
@@ -4759,7 +4759,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers">
-<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3621-L3642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3620-L3641"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4773,7 +4773,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2898-L2955"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_complexity_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2897-L2954"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_complexity_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Fermi surface complexity
 factor calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -4799,7 +4799,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop">
-<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3399-L3450"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3398-L3449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -4820,7 +4820,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu">
-<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2987-L3023"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2986-L3022"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4840,7 +4840,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp">
-<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3150-L3203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_conductivity_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3149-L3202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_conductivity_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the conductivity in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4860,7 +4860,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos">
-<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3608-L3619"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_dos</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sigma</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3607-L3618"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_dos" title="Link to this definition"></a></dt>
 <dd><p>Plot dos.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4874,7 +4874,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3554-L3606"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3553-L3605"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of doping levels
 for different temperatures.</p>
 <dl class="field-list simple">
@@ -4895,7 +4895,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp">
-<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3312-L3353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_eff_mass_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3311-L3352"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_eff_mass_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the average effective mass in function of temperature
 for different doping levels.</p>
 <dl class="field-list simple">
@@ -4915,7 +4915,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers">
-<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3644-L3665"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_hall_carriers</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">300</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3643-L3664"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_hall_carriers" title="Link to this definition"></a></dt>
 <dd><p>Plot the Hall carrier concentration in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4929,7 +4929,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop">
-<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3452-L3498"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3451-L3497"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4949,7 +4949,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu">
-<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3025-L3062"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3024-L3061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the power factor in function of Fermi level. Semi-log plot.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4969,7 +4969,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp">
-<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3205-L3257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_power_factor_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3204-L3256"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_power_factor_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Power Factor in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4989,7 +4989,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop">
-<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3355-L3397"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3354-L3396"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck in function of doping levels for different temperatures.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5008,7 +5008,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2838-L2896"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_eff_mass_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">(300,)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Lambda</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2837-L2895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_eff_mass_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot respect to the chemical potential of the Seebeck effective mass
 calculated as explained in Ref.
 Gibbs, Z. M. et al., Effective mass and fermi surface complexity factor
@@ -5034,7 +5034,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu">
-<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2957-L2985"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L2956-L2984"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the seebeck coefficient in function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5052,7 +5052,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp">
-<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3101-L3148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_seebeck_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3100-L3147"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_seebeck_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the Seebeck coefficient in function of temperature for different
 doping levels.</p>
 <dl class="field-list simple">
@@ -5072,7 +5072,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop">
-<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3500-L3552"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_dop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3499-L3551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_dop" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of doping levels for different
 temperatures.</p>
 <dl class="field-list simple">
@@ -5093,7 +5093,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu">
-<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3064-L3099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_mu</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">temp</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">600</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'eig'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1e-14</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">plt.Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3063-L3098"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_mu" title="Link to this definition"></a></dt>
 <dd><p>Plot the ZT as function of Fermi level.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5116,7 +5116,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp">
-<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3259-L3310"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_zt_temp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'all'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'average'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'eigs'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'average'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">relaxation_time</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-14</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3258-L3309"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.BoltztrapPlotter.plot_zt_temp" title="Link to this definition"></a></dt>
 <dd><p>Plot the figure of merit zT in function of temperature for different doping levels.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5141,7 +5141,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3668-L3889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CohpPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">zero_at_efermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3667-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Plot crystal orbital Hamilton populations (COHPs) or crystal orbital overlap
 populations (COOPs). It is modeled after the DosPlotter object.</p>
@@ -5159,7 +5159,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp">
-<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3688-L3704"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cohp</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3687-L3703"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp" title="Link to this definition"></a></dt>
 <dd><p>Add a COHP for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5173,7 +5173,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict">
-<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3706-L3717"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_cohp_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">cohp_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3705-L3716"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.add_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of COHPs with an optional sorting function
 for the keys.</p>
 <dl class="field-list simple">
@@ -5188,7 +5188,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict">
-<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3719-L3728"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cohp_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3718-L3727"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_cohp_dict" title="Link to this definition"></a></dt>
 <dd><p>Get the added COHPs as a json-serializable dict. Note that if you
 have specified smearing for the COHP plot, the populations returned
 will be the smeared and not the original populations.</p>
@@ -5205,7 +5205,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3730-L3864"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_negative</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">integrated</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">invert_axes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3729-L3863"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the COHP.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5231,7 +5231,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3866-L3877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3865-L3876"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5248,7 +5248,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.CohpPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3879-L3889"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L3878-L3888"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.CohpPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5404,7 +5404,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.fold_point">
-<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4217-L4248"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">fold_point</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">p</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4216-L4247"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.fold_point" title="Link to this definition"></a></dt>
 <dd><p>Folds a point with coordinates p inside the first Brillouin zone of the lattice.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5423,7 +5423,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4311-L4372"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bz_lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lines</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4310-L4371"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D representation of the Brillouin zone of the structure.
 Can add to the plot paths, labels and kpoints.</p>
 <dl class="field-list simple">
@@ -5487,7 +5487,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath">
-<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4288-L4308"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_brillouin_zone_from_kpath</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">kpath</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Axes</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L4287-L4307"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_brillouin_zone_from_kpath" title="Link to this definition"></a></dt>
 <dd><dl class="simple">
 <dt>Get the plot (as a matplotlib object) of the symmetry line path in</dt><dd><p>the Brillouin Zone.</p>
 </dd>
@@ -5549,7 +5549,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_ellipsoid">
-<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4375-L4462"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_ellipsoid</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">hessian</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rescale</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">arrows</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4374-L4461"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_ellipsoid" title="Link to this definition"></a></dt>
 <dd><p>Plots a 3D ellipsoid rappresenting the Hessian matrix in input.
 Useful to get a graphical visualization of the effective mass
 of a band in a single k-point.</p>
@@ -5582,7 +5582,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_fermi_surface">
-<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L3892-L4078"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_fermi_surface</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cbm</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">energy_levels</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">multiple_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mlab_figure</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">colors</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">transparency_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">labels_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points_scale_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">interactive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L3891-L4077"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_fermi_surface" title="Link to this definition"></a></dt>
 <dd><p>Plot the Fermi surface at specific energy value using Boltztrap 1 FERMI
 mode.</p>
 <p>The easiest way to use this plotter is:</p>
@@ -5651,7 +5651,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_labels">
-<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4178-L4214"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_labels</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4177-L4213"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_labels" title="Link to this definition"></a></dt>
 <dd><p>Add labels to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5674,7 +5674,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_lattice_vectors">
-<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4112-L4139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_lattice_vectors</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4111-L4138"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_lattice_vectors" title="Link to this definition"></a></dt>
 <dd><p>Add the basis vectors of the lattice provided to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5693,7 +5693,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_path">
-<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4142-L4175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_path</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">line</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4141-L4174"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_path" title="Link to this definition"></a></dt>
 <dd><p>Add a line passing through the coordinates listed in ‘line’ to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5716,7 +5716,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_points">
-<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4251-L4285"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_points</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">points</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lattice</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">coords_are_cartesian</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fold</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4250-L4284"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_points" title="Link to this definition"></a></dt>
 <dd><p>Add Points to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -5740,7 +5740,7 @@ <h2>pymatgen.electronic_structure.boltztrap2 module<a class="headerlink" href="#
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.electronic_structure.plotter.plot_wigner_seitz">
-<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4081-L4109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">plot_wigner_seitz</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">lattice</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../electronic_structure/plotter.py#L4080-L4108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.electronic_structure.plotter.plot_wigner_seitz" title="Link to this definition"></a></dt>
 <dd><p>Add the skeleton of the Wigner-Seitz cell of the lattice to a matplotlib Axes.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.ext.html b/docs/pymatgen.ext.html
index 4869fac8869..f50ff27ff78 100644
--- a/docs/pymatgen.ext.html
+++ b/docs/pymatgen.ext.html
@@ -173,7 +173,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>An interface to the Crystallography Open Database.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_cod_ids">
-<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L59-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_cod_ids</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L59-L80"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_cod_ids" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for all cod ids associated with a formula. Requires
 mysql executable to be in the path.</p>
 <dl class="field-list simple">
@@ -188,7 +188,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.ext.cod.COD.get_structure_by_formula">
-<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L96-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_by_formula</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">formula</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L96-L123"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.ext.cod.COD.get_structure_by_formula" title="Link to this definition"></a></dt>
 <dd><p>Query the COD for structures by formula. Requires mysql executable to
 be in the path.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.html b/docs/pymatgen.html
index 723c4c3efd5..dec0600faae 100644
--- a/docs/pymatgen.html
+++ b/docs/pymatgen.html
@@ -718,15 +718,7 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.solar.html">pymatgen.analysis.solar package</a><ul>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.solar.html#submodules">Submodules</a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.solar.html#module-pymatgen.analysis.solar.slme">pymatgen.analysis.solar.slme module</a><ul>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.absorption_coefficient"><code class="docutils literal notranslate"><span class="pre">absorption_coefficient()</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.get_dir_indir_gap"><code class="docutils literal notranslate"><span class="pre">get_dir_indir_gap()</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.optics"><code class="docutils literal notranslate"><span class="pre">optics()</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.parse_dielectric_data"><code class="docutils literal notranslate"><span class="pre">parse_dielectric_data()</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.slme"><code class="docutils literal notranslate"><span class="pre">slme()</span></code></a></li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen.analysis.solar.slme.to_matrix"><code class="docutils literal notranslate"><span class="pre">to_matrix()</span></code></a></li>
-</ul>
-</li>
+<li class="toctree-l4"><a class="reference internal" href="pymatgen.analysis.solar.html#pymatgen-analysis-solar-slme-module">pymatgen.analysis.solar.slme module</a></li>
 </ul>
 </li>
 <li class="toctree-l3"><a class="reference internal" href="pymatgen.analysis.structure_prediction.html">pymatgen.analysis.structure_prediction package</a><ul>
@@ -3358,7 +3350,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.frac_coords"><code class="docutils literal notranslate"><span class="pre">IStructure.frac_coords</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_dict"><code class="docutils literal notranslate"><span class="pre">IStructure.from_dict()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_file"><code class="docutils literal notranslate"><span class="pre">IStructure.from_file()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_id"><code class="docutils literal notranslate"><span class="pre">IStructure.from_id()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_magnetic_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_magnetic_spacegroup()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_sites"><code class="docutils literal notranslate"><span class="pre">IStructure.from_sites()</span></code></a></li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure.from_spacegroup"><code class="docutils literal notranslate"><span class="pre">IStructure.from_spacegroup()</span></code></a></li>
@@ -4830,20 +4821,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l5"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
-<li class="toctree-l6"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
-</ul>
-</li>
 </ul>
 </li>
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
diff --git a/docs/pymatgen.io.abinit.html b/docs/pymatgen.io.abinit.html
index b181498a285..dd1a39d5b46 100644
--- a/docs/pymatgen.io.abinit.html
+++ b/docs/pymatgen.io.abinit.html
@@ -1369,7 +1369,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 It also provides tools to analyze and to visualize the parallel efficiency.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L622-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AbinitTimer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sections</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">info</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cpu_time</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wall_time</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L622-L895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Container class storing the timing results.</p>
 <dl class="field-list simple">
@@ -1384,7 +1384,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram">
-<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L782-L814"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">cpuwall_histogram</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L785-L817"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.cpuwall_histogram" title="Link to this definition"></a></dt>
 <dd><p>Plot histogram with cpu- and wall-time on axis <cite>ax</cite>.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1438,25 +1438,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe">
-<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L692-L709"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_dataframe</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L695-L712"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_dataframe" title="Link to this definition"></a></dt>
 <dd><p>Return a pandas DataFrame with entries sorted according to <cite>sort_key</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_section">
-<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L654-L659"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_section</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">section_name</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L654-L662"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_section" title="Link to this definition"></a></dt>
 <dd><p>Return section associated to <cite>section_name</cite>.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.get_values">
-<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L711-L719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L714-L722"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.get_values" title="Link to this definition"></a></dt>
 <dd><p>Return a list of values associated to a particular list of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values">
-<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L721-L769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">names_and_values</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minval</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sorted</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L724-L772"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.names_and_values" title="Link to this definition"></a></dt>
 <dd><p>Select the entries whose value[key] is &gt;= minval or whose fraction[key] is &gt;= minfract
 Return the names of the sections and the corresponding values.</p>
 </dd></dl>
@@ -1469,13 +1469,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.order_sections">
-<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L778-L780"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">order_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reverse</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L781-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.order_sections" title="Link to this definition"></a></dt>
 <dd><p>Sort sections according to the value of key.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.pie">
-<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L816-L835"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">pie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">minfract</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L819-L838"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.pie" title="Link to this definition"></a></dt>
 <dd><p>Plot pie chart for this timer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1533,7 +1533,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist">
-<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L837-L892"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">scatter_hist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">ax</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Axes</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/plotting.py#L840-L895"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.scatter_hist" title="Link to this definition"></a></dt>
 <dd><p>Scatter plot + histogram.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1587,25 +1587,25 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections">
-<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L774-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">sum_sections</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L777-L779"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.sum_sections" title="Link to this definition"></a></dt>
 <dd><p>Sum value of keys.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_csv">
-<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L661-L673"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_csv</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">fileobj=&lt;_io.TextIOWrapper</span> <span class="pre">name='&lt;stdout&gt;'</span> <span class="pre">mode='w'</span> <span class="pre">encoding='utf-8'&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L664-L676"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_csv" title="Link to this definition"></a></dt>
 <dd><p>Write data on file fileobj using CSV format.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.to_table">
-<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_table</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L678-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.to_table" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.abinit.abitimer.AbinitTimer.totable">
-<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L675-L687"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">totable</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">sort_key</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'wall_time'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stop</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/abinit/abitimer.py#L678-L690"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.abinit.abitimer.AbinitTimer.totable" title="Link to this definition"></a></dt>
 <dd><p>Return a table (list of lists) with timer data.</p>
 </dd></dl>
 
diff --git a/docs/pymatgen.io.aims.html b/docs/pymatgen.io.aims.html
index 12245b239b0..da5a7ab5c9a 100644
--- a/docs/pymatgen.io.aims.html
+++ b/docs/pymatgen.io.aims.html
@@ -99,20 +99,6 @@
 <li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
-</ul>
-</li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
-<li><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
-</ul>
-</li>
 </ul>
 </li>
 <li><a class="reference internal" href="#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
@@ -362,7 +348,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Works for aims cube objects, geometry.in and control.in</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L392-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsControlIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_parameters:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L391-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>An FHI-aims control.in file.</p>
 <dl class="py attribute">
@@ -379,13 +365,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L616-L622"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L622-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L624-L636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L630-L642"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -399,7 +385,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str">
-<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L464-L477"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_aims_control_parameter_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">key</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">value</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Any</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fmt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L463-L476"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_aims_control_parameter_str" title="Link to this definition"></a></dt>
 <dd><p>Get the string needed to add a parameter to the control.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -420,7 +406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_content">
-<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L479-L553"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_content</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L478-L550"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_content" title="Link to this definition"></a></dt>
 <dd><p>Get the content of the file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -442,15 +428,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.get_species_block">
-<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L597-L614"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_species_block</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">species_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L594-L620"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.get_species_block" title="Link to this definition"></a></dt>
 <dd><p>Get the basis set information for a structure</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><em>Molecule</em></a><em> or </em><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – The structure to get the basis set information for</p></li>
-<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
-The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
-or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
+<li><p><strong>Pat</strong> (<em>species_dir</em><em> (</em><em>str or</em>) – ): The directory to find the species files in</p></li>
 </ul>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
@@ -470,7 +454,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsControlIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L555-L595"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">verbose_header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L552-L592"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsControlIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the control.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -496,7 +480,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L235-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsCube</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">type:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">origin:</span> <span class="pre">Sequence[float]</span> <span class="pre">|</span> <span class="pre">Tuple3Floats</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">edges:</span> <span class="pre">Sequence[Sequence[float]]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">points:</span> <span class="pre">Sequence[int]</span> <span class="pre">|</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">format:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'cube'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_state:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoint:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elf_type:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L234-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>The FHI-aims cubes</p>
 <dl class="py attribute">
@@ -606,7 +590,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L360-L374"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L359-L373"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
@@ -638,7 +622,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsCube.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L376-L389"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L375-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsCube.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -679,7 +663,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L37-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsGeometryIn</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">_content</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L36-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Representation of an aims geometry.in file</p>
 <dl class="py attribute">
@@ -707,7 +691,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L182-L189"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L181-L188"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.as_dict" title="Link to this definition"></a></dt>
 <dd><p>Get a dictionary representation of the geometry.in file.</p>
 </dd></dl>
 
@@ -719,7 +703,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L191-L203"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L190-L202"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_dict" title="Link to this definition"></a></dt>
 <dd><p>Initialize from dictionary.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -733,7 +717,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L110-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L109-L121"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_file" title="Link to this definition"></a></dt>
 <dd><p>Create an AimsGeometryIn from an input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -750,7 +734,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L50-L108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L49-L107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an input from the content of an input file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -764,7 +748,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L124-L149"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L123-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.from_structure" title="Link to this definition"></a></dt>
 <dd><p>Construct an input file from an input structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -787,7 +771,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsGeometryIn.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L161-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L160-L179"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsGeometryIn.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the geometry.in file</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -801,113 +785,6 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 </dd></dl>
 
-<dl class="py class">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsSpeciesFile</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L639-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="Link to this definition"></a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>An FHI-aims single species’ defaults file.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>data</strong> (<em>str</em>) – A string of the complete species defaults file</p></li>
-<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L723-L725"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict" title="Link to this definition"></a></dt>
-<dd><p>Dictionary representation of the species’ defaults file.</p>
-</dd></dl>
-
-<dl class="py property">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.element">
-<em class="property"><span class="pre">property</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">element</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">str</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/io/aims/inputs.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.element" title="Link to this definition"></a></dt>
-<dd></dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L727-L730"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict" title="Link to this definition"></a></dt>
-<dd><p>Deserialization of the AimsSpeciesFile object</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_element_and_basis_name</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L669-L710"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name" title="Link to this definition"></a></dt>
-<dd><p>Initialize from element and basis names.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>element</strong> (<em>str</em>) – the element name (not to confuse with the species)</p></li>
-<li><p><strong>basis</strong> (<em>str</em>) – the directory in which the species’ defaults file is located relative to the
-root <cite>species_defaults</cite> (or <cite>species_defaults/defaults_2020</cite>) directory.`.</p></li>
-<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species. If not specified,
-then equal to element</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>an AimsSpeciesFile instance</p>
-</dd>
-</dl>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.AimsSpeciesFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">label</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.AimsSpeciesFile" title="pymatgen.io.aims.inputs.AimsSpeciesFile"><span class="pre">AimsSpeciesFile</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L655-L667"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file" title="Link to this definition"></a></dt>
-<dd><p>Initialize from file.</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> (<em>str</em>) – The filename of the species’ defaults file</p></li>
-<li><p><strong>label</strong> (<em>str</em>) – A string representing the name of species</p></li>
-</ul>
-</dd>
-<dt class="field-even">Returns<span class="colon">:</span></dt>
-<dd class="field-even"><p>The AimsSpeciesFile instance</p>
-</dd>
-</dl>
-</dd></dl>
-
-</dd></dl>
-
-<dl class="py class">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpeciesDefaults</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">labels</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="o"><span class="pre">*</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">elements</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L733-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="Link to this definition"></a></dt>
-<dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">list</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
-<p>A list containing a set of species’ defaults objects with
-methods to read and write them to files</p>
-<dl class="field-list simple">
-<dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>labels</strong> (<em>list</em><em>[</em><em>str</em><em>]</em>) – a list of labels, for which to build species’ defaults</p></li>
-<li><p><strong>basis_set</strong> (<em>str</em><em> | </em><em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>]</em>) – a name of a basis set (<cite>light</cite>, <cite>tight</cite>…) or a mapping from site labels to basis set names.
-The name of a basis set can either correspond to the subfolder in <cite>defaults_2020</cite> folder
-or be a full path from the <cite>FHI-aims/species_defaults</cite> directory.</p></li>
-<li><p><strong>elements</strong> (<em>dict</em><em>[</em><em>str</em><em>, </em><em>str</em><em>] </em><em>| </em><em>None</em>) – a mapping from site labels to elements. If some label is not in this mapping,
-it coincides with an element.</p></li>
-</ul>
-</dd>
-</dl>
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_dict">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.inputs.SpeciesDefaults" title="pymatgen.io.aims.inputs.SpeciesDefaults"><span class="pre">SpeciesDefaults</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L809-L812"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict" title="Link to this definition"></a></dt>
-<dd><p>Deserialization of the SpeciesDefaults object</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.from_structure">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">struct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L784-L797"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure" title="Link to this definition"></a></dt>
-<dd><p>Initialize species defaults from a structure.</p>
-</dd></dl>
-
-<dl class="py method">
-<dt class="sig sig-object py" id="pymatgen.io.aims.inputs.SpeciesDefaults.to_dict">
-<span class="sig-name descname"><span class="pre">to_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/inputs.py#L799-L807"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict" title="Link to this definition"></a></dt>
-<dd><p>Dictionary representation of the species’ defaults</p>
-</dd></dl>
-
-</dd></dl>
-
 </section>
 <section id="module-pymatgen.io.aims.outputs">
 <span id="pymatgen-io-aims-outputs-module"></span><h2>pymatgen.io.aims.outputs module<a class="headerlink" href="#module-pymatgen.io.aims.outputs" title="Link to this heading"></a></h2>
diff --git a/docs/pymatgen.io.aims.sets.html b/docs/pymatgen.io.aims.sets.html
index e302aeb48a4..ce9746cb982 100644
--- a/docs/pymatgen.io.aims.sets.html
+++ b/docs/pymatgen.io.aims.sets.html
@@ -164,7 +164,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Module defining base FHI-aims input set and generator.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L183-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputGenerator</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">user_params:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">~typing.Any]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L178-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>A class to generate Aims input sets.</p>
 <dl class="py attribute">
@@ -193,7 +193,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k">
-<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L366-L388"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">d2k</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L355-L377"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <p>inspired by [ase.calculators.calculator.kptdensity2monkhorstpack]</p>
 <dl class="field-list simple">
@@ -217,7 +217,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell">
-<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recipcell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recipcell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L406-L438"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">d2k_recipcell</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">recipcell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">np.ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pbc</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kptdensity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">even</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L395-L427"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.d2k_recipcell" title="Link to this definition"></a></dt>
 <dd><p>Convert k-point density to Monkhorst-Pack grid size.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -243,7 +243,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L198-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="pymatgen.io.aims.sets.base.AimsInputSet"><span class="pre">AimsInputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L193-L220"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an AimsInputSet object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -265,7 +265,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates">
-<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L350-L364"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_parameter_updates</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L343-L353"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.get_parameter_updates" title="Link to this definition"></a></dt>
 <dd><p>Update the parameters for a given calculation type.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -285,7 +285,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputGenerator.k2d">
-<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L390-L404"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">k2d</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_grid</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L379-L393"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputGenerator.k2d" title="Link to this definition"></a></dt>
 <dd><p>Generate the kpoint density in each direction from given k_grid.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -319,7 +319,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L38-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AimsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parameters</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">properties</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">('energy',</span> <span class="pre">'free_energy')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L37-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>A class to represent a set of Aims inputs.</p>
 <p>Construct the AimsInputSet.</p>
@@ -347,7 +347,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.get_input_files">
-<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L68-L91"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_files</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L67-L90"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.get_input_files" title="Link to this definition"></a></dt>
 <dd><p>Get the input file contents for the calculation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -367,7 +367,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters">
-<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L137-L165"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">remove_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">keys</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Iterable</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">strict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L136-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.remove_parameters" title="Link to this definition"></a></dt>
 <dd><p>Remove the aims parameters listed in keys.</p>
 <p>This removes the aims variables from the parameters object.</p>
 <dl class="field-list simple">
@@ -390,7 +390,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_parameters">
-<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L108-L135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_parameters</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L107-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_parameters" title="Link to this definition"></a></dt>
 <dd><p>Set the parameters object for the AimsTemplate.</p>
 <p>This sets the parameters object that is passed to an AimsTemplate and
 resets the control.in file</p>
@@ -409,7 +409,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.AimsInputSet.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L167-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L162-L175"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.AimsInputSet.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Set the structure object for this input set.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -423,7 +423,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.aims.sets.base.recursive_update">
-<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L441-L466"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">recursive_update</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dct</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/aims/sets/base.py#L430-L455"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.aims.sets.base.recursive_update" title="Link to this definition"></a></dt>
 <dd><p>Update a dictionary recursively and return it.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.io.html b/docs/pymatgen.io.html
index 036fabe9938..9f077656268 100644
--- a/docs/pymatgen.io.html
+++ b/docs/pymatgen.io.html
@@ -1275,20 +1275,6 @@ <h2>Subpackages<a class="headerlink" href="#subpackages" title="Link to this hea
 <li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsGeometryIn.write_file"><code class="docutils literal notranslate"><span class="pre">AimsGeometryIn.write_file()</span></code></a></li>
 </ul>
 </li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.as_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.as_dict()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.element"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.element</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_dict"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_dict()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_element_and_basis_name"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_element_and_basis_name()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.AimsSpeciesFile.from_file"><code class="docutils literal notranslate"><span class="pre">AimsSpeciesFile.from_file()</span></code></a></li>
-</ul>
-</li>
-<li class="toctree-l3"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults</span></code></a><ul>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_dict()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.from_structure"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.from_structure()</span></code></a></li>
-<li class="toctree-l4"><a class="reference internal" href="pymatgen.io.aims.html#pymatgen.io.aims.inputs.SpeciesDefaults.to_dict"><code class="docutils literal notranslate"><span class="pre">SpeciesDefaults.to_dict()</span></code></a></li>
-</ul>
-</li>
 </ul>
 </li>
 <li class="toctree-l2"><a class="reference internal" href="pymatgen.io.aims.html#module-pymatgen.io.aims.outputs">pymatgen.io.aims.outputs module</a><ul>
@@ -3794,7 +3780,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 installed. Please consult the openbabel docs <a class="reference external" href="https://openbabel.org">https://openbabel.org</a>.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">openbabel.OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">pybel.Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BabelMolAdaptor</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">OBMol</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/babel.py#L43-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Adaptor serves as a bridge between OpenBabel’s Molecule and pymatgen’s
 Molecule.</p>
@@ -3877,7 +3863,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.babel.BabelMolAdaptor.from_str">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">string_data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">file_format</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'xyz'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L348-L363"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.babel.BabelMolAdaptor.from_str" title="Link to this definition"></a></dt>
 <dd><p>Uses OpenBabel to read a molecule from a string in all supported
 formats.</p>
 <dl class="field-list simple">
@@ -4037,14 +4023,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifBlock">
 <em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CifBlock</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">header</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/cif.py#L43-L237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifBlock" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Object for storing CIF data. All data is stored in a single dictionary.
+<p>Object for storing cif data. All data is stored in a single dictionary.
 Data inside loops are stored in lists in the data dictionary, and
 information on which keys are grouped together are stored in the loops
 attribute.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>data</strong> – dict of data to go into the CIF. Values should be convertible to string,
+<li><p><strong>data</strong> – dict of data to go into the cif. Values should be convertible to string,
 or lists of these if the key is in a loop</p></li>
 <li><p><strong>loops</strong> – list of lists of keys, grouped by which loop they should appear in</p></li>
 <li><p><strong>header</strong> – name of the block (appears after the <a href="#id9"><span class="problematic" id="id10">data_</span></a> on the first line).</p></li>
@@ -4081,7 +4067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>data</strong> (<em>dict</em>) – Of CifBlock objects.</p></li>
-<li><p><strong>orig_string</strong> (<em>str</em>) – The original CIF.</p></li>
+<li><p><strong>orig_string</strong> (<em>str</em>) – The original cif.</p></li>
 <li><p><strong>comment</strong> (<em>str</em>) – Comment.</p></li>
 </ul>
 </dd>
@@ -4255,7 +4241,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.cif.CifParser.get_structures">
-<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.cif.CifParser.get_structures" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -4319,7 +4305,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>struct</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – structure to write.</p></li>
 <li><p><strong>symprec</strong> (<em>float</em>) – If not none, finds the symmetry of the structure
-and writes the CIF with symmetry information. Passes symprec
+and writes the cif with symmetry information. Passes symprec
 to the SpacegroupAnalyzer. See also refine_struct.</p></li>
 <li><p><strong>write_magmoms</strong> (<em>bool</em>) – If True, will write magCIF file. Incompatible
 with symprec</p></li>
@@ -4672,7 +4658,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L51-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputFile</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L49-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Abstract base class to represent a single input file. Note that use of this class
 is optional; it is possible create an InputSet that does not rely on underlying
@@ -4683,7 +4669,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 to __init__ as attributes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L94-L106"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L90-L103"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_file" title="Link to this definition"></a></dt>
 <dd><p>Creates an InputFile object from a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4697,7 +4683,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.from_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L80-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">contents</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L76-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.from_str" title="Link to this definition"></a></dt>
 <dd><p>Create an InputFile object from a string.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4711,13 +4697,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.get_str">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L67-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L62-L64"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputFile.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L71-L78"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L66-L74"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputFile.write_file" title="Link to this definition"></a></dt>
 <dd><p>Write the input file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4730,14 +4716,14 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L247-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputGenerator</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L248-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>InputGenerator classes serve as generators for Input objects. They contain
 settings or sets of instructions for how to create Input from a set of
 coordinates or a previous calculation directory.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputGenerator.get_input_set">
-<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L254-L259"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">abstract</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">*</span></span><span class="n"><span class="pre">args</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L255-L260"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputGenerator.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate an InputSet object. Typically the first argument to this method
 will be a Structure or other form of atomic coordinates.</p>
 </dd></dl>
@@ -4746,7 +4732,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L109-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">InputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L109-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code>, <code class="xref py py-class docutils literal notranslate"><span class="pre">MutableMapping</span></code></p>
 <p>Abstract base class for all InputSet classes. InputSet are dict-like
 containers for all calculation input data.</p>
@@ -4773,7 +4759,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L227-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L228-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -4784,7 +4770,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.validate">
-<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L237-L244"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">validate</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L238-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.validate" title="Link to this definition"></a></dt>
 <dd><p>A place to implement basic checks to verify the validity of an
 input set. Can be as simple or as complex as desired.</p>
 <p>Will raise a NotImplementedError unless overloaded by the inheriting class.</p>
@@ -4792,8 +4778,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.core.InputSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L180-L225"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
-<dd><p>Write inputs to one or more files.</p>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zip_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L181-L226"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.InputSet.write_input" title="Link to this definition"></a></dt>
+<dd><p>Write Inputs to one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -4812,9 +4798,9 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.core.ParseError">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L262-L263"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ParseError</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/core.py#L263-L264"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.core.ParseError" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">SyntaxError</span></code></p>
-<p>Indicate a problem was encountered during parsing due to unexpected formatting.</p>
+<p>This exception indicates a problem was encountered during parsing due to unexpected formatting.</p>
 </dd></dl>
 
 </section>
@@ -6569,7 +6555,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Utility functions for classical MD subpackage.</p>
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.add_conformer">
-<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">tk.Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L183-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_conformer</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">Molecule</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L183-L219"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.add_conformer" title="Link to this definition"></a></dt>
 <dd><p>Add conformers to an OpenFF Molecule based on the provided geometry.</p>
 <p>If a geometry is provided, infers an OpenFF Molecule from it,
 finds an atom mapping between the inferred molecule and the
@@ -6599,7 +6585,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.assign_partial_charges">
-<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L222-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">assign_partial_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_map</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">None</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L222-L257"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.assign_partial_charges" title="Link to this definition"></a></dt>
 <dd><p>Assign partial charges to an OpenFF Molecule.</p>
 <p>If partial charges are provided, assigns them to the molecule
 based on the atom mapping. If the molecule has only one atom,
@@ -6627,7 +6613,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.create_openff_mol">
-<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L260-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">create_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">smile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">charge_scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">partial_charges</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">backup_charge_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'am1bcc'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L260-L311"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.create_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Create an OpenFF Molecule from a SMILES string and optional geometry.</p>
 <p>Constructs an OpenFF Molecule from the provided SMILES
 string, adds conformers based on the provided geometry (if
@@ -6659,7 +6645,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.get_atom_map">
-<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L125-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_atom_map</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inferred_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">openff_mol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">bool</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L125-L160"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.get_atom_map" title="Link to this definition"></a></dt>
 <dd><p>Compute an atom mapping between two OpenFF Molecules.</p>
 <p>Attempts to find an isomorphism between the molecules, considering various matching
 criteria such as formal charges, stereochemistry, and bond orders. Returns the atom
@@ -6686,7 +6672,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.infer_openff_mol">
-<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">pymatgen.core.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L163-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">infer_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_geometry</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L163-L180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.infer_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Infer an OpenFF Molecule from a Pymatgen Molecule.</p>
 <p>Constructs a MoleculeGraph from the Pymatgen Molecule using the OpenBabelNN local
 environment strategy and extends metal edges. Converts the resulting MoleculeGraph
@@ -6706,7 +6692,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_from_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tk.Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L79-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_from_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Molecule</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L79-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_from_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>This is designed to closely mirror the graph structure generated by tk.Molecule.to_networkx</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6723,7 +6709,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.openff.mol_graph_to_openff_mol">
-<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tk.Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L28-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">mol_graph_to_openff_mol</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">mol_graph</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.analysis.html#pymatgen.analysis.graphs.MoleculeGraph" title="pymatgen.analysis.graphs.MoleculeGraph"><span class="pre">MoleculeGraph</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Molecule</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/openff.py#L28-L76"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.openff.mol_graph_to_openff_mol" title="Link to this definition"></a></dt>
 <dd><p>Convert a Pymatgen MoleculeGraph to an OpenFF Molecule.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6756,7 +6742,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 executable to the PATH environment variable.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L105-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolBoxGen</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">control_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.inp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">outputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol_out.xyz'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stdoutfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'packmol.stdout'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L101-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Generator for a Packmol InputSet that packs one or more molecules into a rectangular
 simulation box.</p>
@@ -6776,7 +6762,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolBoxGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L139-L239"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecules</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">box</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.packmol.PackmolSet" title="pymatgen.io.packmol.PackmolSet"><span class="pre">PackmolSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L135-L235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolBoxGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><p>Generate a Packmol InputSet for a set of molecules.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6815,7 +6801,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">PathLike</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L43-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PackmolSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.core.InputFile" title="pymatgen.io.core.InputFile"><span class="pre">InputFile</span></a><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L39-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>InputSet for the Packmol software. This class defines several attributes related to.</p>
 <p>Instantiate an InputSet.</p>
@@ -6835,18 +6821,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L94-L102"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L90-L98"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.from_directory" title="Link to this definition"></a></dt>
 <dd><p>Construct an InputSet from a directory of one or more files.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>directory</strong> (<em>PathLike</em>) – Directory to read input files from.</p>
+<dd class="field-odd"><p><strong>directory</strong> (<em>str</em><em> | </em><em>Path</em>) – Directory to read input files from.</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.packmol.PackmolSet.run">
-<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L48-L92"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">timeout</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">30</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/packmol.py#L44-L88"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.packmol.PackmolSet.run" title="Link to this definition"></a></dt>
 <dd><p>Run packmol and write out the packed structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -6911,7 +6897,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_displaced_structures">
-<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_displaced_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atom_disp</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yaml_fname</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L233-L287"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_displaced_structures" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of symmetrically inequivalent displaced structures for
 phonon calculations.</p>
 <dl class="field-list simple">
@@ -7081,7 +7067,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructure" title="pymatgen.phonon.bandstructure.PhononBandStructure"><span class="pre">PhononBandStructure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L339-L367"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a uniform phonon band structure from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7103,7 +7089,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_band_structure_symm_line_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">line_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">20.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">symprec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.bandstructure.PhononBandStructureSymmLine" title="pymatgen.phonon.bandstructure.PhononBandStructureSymmLine"><span class="pre">PhononBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L370-L408"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_band_structure_symm_line_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a phonon band structure along a high symmetry path from phonopy force
 constants.</p>
 <dl class="field-list simple">
@@ -7127,7 +7113,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonon_dos_from_fc">
-<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonon_dos_from_fc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">supercell_matrix</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_constants</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">ndarray</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mesh_density</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_dos_steps</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.phonon.html#pymatgen.phonon.dos.CompletePhononDos" title="pymatgen.phonon.dos.CompletePhononDos"><span class="pre">CompletePhononDos</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L290-L336"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonon_dos_from_fc" title="Link to this definition"></a></dt>
 <dd><p>Get a projected phonon density of states from phonopy force constants.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7150,7 +7136,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_phonopy_structure">
-<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_phonopy_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">pmg_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">PhonopyAtoms</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L42-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_phonopy_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a pymatgen Structure object to a PhonopyAtoms object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7161,7 +7147,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.phonopy.get_pmg_structure">
-<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_pmg_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">phonopy_structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PhonopyAtoms</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L25-L39"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.phonopy.get_pmg_structure" title="Link to this definition"></a></dt>
 <dd><p>Convert a PhonopyAtoms object to pymatgen Structure object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8021,7 +8007,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L126-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filepath</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L126-L151"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.from_file" title="Link to this definition"></a></dt>
 <dd><p>Read a CONTROL namelist file and output a ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8078,7 +8064,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.shengbte.Control.to_file">
-<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L166-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">to_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CONTROL'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L166-L197"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.shengbte.Control.to_file" title="Link to this definition"></a></dt>
 <dd><p>Write ShengBTE CONTROL file from ‘Control’ object.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -8096,7 +8082,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 used to facilitate writing large numbers of input files based on a template.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L24-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TemplateInputGen</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L24-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.core.InputGenerator" title="pymatgen.io.core.InputGenerator"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputGenerator</span></code></a></p>
 <p>Concrete implementation of InputGenerator that is based on a single template input
 file with variables.</p>
@@ -8105,7 +8091,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 classes.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.template.TemplateInputGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L34-L60"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'input.txt'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/template.py#L34-L57"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.template.TemplateInputGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -8115,7 +8101,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 text to replaced with the values, e.g. {“TEMPERATURE”: 298} will
 replace the text $TEMPERATURE in the template. See Python’s
 Template.safe_substitute() method documentation for more details.</p></li>
-<li><p><strong>filename</strong> – the file to be written.</p></li>
+<li><p><strong>filename</strong> – name of the file to be written.</p></li>
 </ul>
 </dd>
 </dl>
@@ -8620,7 +8606,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_free_sphere_params">
-<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L364-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_free_sphere_params</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L364-L419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_free_sphere_params" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
@@ -8673,7 +8659,7 @@ <h3>Zeo++ Post-Installation Checking:<a class="headerlink" href="#zeo-post-insta
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.zeopp.get_voronoi_nodes">
-<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L216-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_voronoi_nodes</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rad_dict</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">probe_rad</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L216-L303"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.zeopp.get_voronoi_nodes" title="Link to this definition"></a></dt>
 <dd><p>Analyze the void space in the input structure using voronoi decomposition
 Calls Zeo++ for Voronoi decomposition.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.io.lammps.html b/docs/pymatgen.io.lammps.html
index ca22f93bd34..580dcc12f39 100644
--- a/docs/pymatgen.io.lammps.html
+++ b/docs/pymatgen.io.lammps.html
@@ -1626,7 +1626,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 See pymatgen.io.template.py for additional documentation of this method.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set">
-<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L937-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_input_set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">script_template</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">settings</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">script_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'in.lammps'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'system.data'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><span class="pre">InputSet</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/inputs.py#L937-L963"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.inputs.LammpsTemplateGen.get_input_set" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -1748,7 +1748,7 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 (<a class="reference external" href="https://github.com/Matgenix/atomate2-lammps">https://github.com/Matgenix/atomate2-lammps</a>).</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L34-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LammpsInputSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">inputfile</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.inputs.LammpsInputFile" title="pymatgen.io.lammps.inputs.LammpsInputFile"><span class="pre">LammpsInputFile</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">data</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.lammps.data.LammpsData" title="pymatgen.io.lammps.data.LammpsData"><span class="pre">LammpsData</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.lammps.data.CombinedData" title="pymatgen.io.lammps.data.CombinedData"><span class="pre">CombinedData</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">calc_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">template_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">''</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L34-L101"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="pymatgen.io.html#pymatgen.io.core.InputSet" title="pymatgen.io.core.InputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">InputSet</span></code></a></p>
 <p>Container class for all LAMMPS inputs. This class is intended to provide
 general functionality that can be customized to many purposes.
@@ -1774,9 +1774,9 @@ <h4>]<a class="headerlink" href="#id19" title="Link to this heading"></a></h4
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lammps.sets.LammpsInputSet.from_directory">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L77-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
-<dd><p>Construct a LammpsInputSet from a directory of two or more files.</p>
-<p>TODO: accept directories with only the input file, that should include the structure as well.</p>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_directory</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">keep_stages</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lammps/sets.py#L77-L93"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lammps.sets.LammpsInputSet.from_directory" title="Link to this definition"></a></dt>
+<dd><p>Construct a LammpsInputSet from a directory of two or more files.
+TODO: accept directories with only the input file, that should include the structure as well.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
diff --git a/docs/pymatgen.io.lobster.html b/docs/pymatgen.io.lobster.html
index 3a225589419..effe92234d7 100644
--- a/docs/pymatgen.io.lobster.html
+++ b/docs/pymatgen.io.lobster.html
@@ -766,7 +766,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types">
-<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_anion_types</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.lobsterenv.LobsterNeighbors.get_anion_types" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
@@ -935,7 +935,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 DOI: 10.1002/cplu.202200123.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1420-L1569"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Bandoverlaps</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'bandOverlaps.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">band_overlaps_dict</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">Any</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1422-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in bandOverlaps.lobster files. These files are not created during every Lobster run.
 .. attribute:: band_overlaps_dict</p>
@@ -984,7 +984,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands">
-<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1519-L1563"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_check_occupied_bands</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_up</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">number_occ_bands_spin_down</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">limit_deviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1521-L1565"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_check_occupied_bands" title="Link to this definition"></a></dt>
 <dd><p>Will check if the deviation from the ideal bandoverlap of all occupied bands
 is smaller or equal to limit_deviation.</p>
 <dl class="field-list simple">
@@ -1004,7 +1004,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation">
-<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1507-L1517"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">has_good_quality_maxDeviation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">limit_maxDeviation</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">bool</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1509-L1519"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Bandoverlaps.has_good_quality_maxDeviation" title="Link to this definition"></a></dt>
 <dd><p>Will check if the maxDeviation from the ideal bandoverlap is smaller or equal to limit_maxDeviation</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1020,7 +1020,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L785-L858"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Charge</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'CHARGE.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L779-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read CHARGE files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -1081,7 +1081,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> – The CHARGE file, typically “CHARGE.lobster”.</p></li>
+<li><p><strong>filename</strong> – filename for the CHARGE file, typically “CHARGE.lobster”.</p></li>
 <li><p><strong>num_atoms</strong> – number of atoms in the structure</p></li>
 <li><p><strong>atomlist</strong> – list of atoms in the structure</p></li>
 <li><p><strong>types</strong> – list of unique species in the structure</p></li>
@@ -1102,7 +1102,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Charge.get_structure_with_charges">
-<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L835-L848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_charges</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L829-L842"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Charge.get_structure_with_charges" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1118,7 +1118,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Cohpcar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L55-L325"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Cohpcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_multi_center_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L54-L324"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Cohpcar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read COHPCAR/COOPCAR/COBICAR files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -1211,7 +1211,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Doscar">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L634-L782"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Doscar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">doscar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DOSCAR.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'POSCAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L628-L776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Doscar" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Deal with Lobster’s projected DOS and local projected DOS.
 The beforehand quantum-chemical calculation was performed with VASP.</p>
@@ -1303,7 +1303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>doscar</strong> – DOSCAR file, typically “DOSCAR.lobster”</p></li>
+<li><p><strong>doscar</strong> – DOSCAR filename, typically “DOSCAR.lobster”</p></li>
 <li><p><strong>structure_file</strong> – for vasp, this is typically “POSCAR”</p></li>
 <li><p><strong>structure</strong> – instead of a structure file, the structure can be given
 directly. structure_file will be preferred.</p></li>
@@ -1356,7 +1356,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1188-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Fatband</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filenames</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'.'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'KPOINTS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vasprun_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'vasprun.xml'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.IStructure" title="pymatgen.core.structure.IStructure"><span class="pre">IStructure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">efermi</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1190-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read in FATBAND_x_y.lobster files.</p>
 <dl class="py attribute">
@@ -1471,8 +1471,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>filenames</strong> (<em>list</em><em> or </em><em>string</em>) – can be a list of file names or a path to a folder from which all
 “FATBAND_*” files will be read</p></li>
-<li><p><strong>kpoints_file</strong> (<em>PathLike</em>) – KPOINTS file for bandstructure calculation, typically “KPOINTS”.</p></li>
-<li><p><strong>vasprun_file</strong> (<em>PathLike</em>) – Corresponding vasprun file.
+<li><p><strong>kpoints_file</strong> (<em>str</em>) – KPOINTS file for bandstructure calculation, typically “KPOINTS”.</p></li>
+<li><p><strong>vasprun_file</strong> (<em>str</em>) – Corresponding vasprun file.
 Instead, the Fermi energy from the DFT run can be provided. Then,
 this value should be set to None.</p></li>
 <li><p><strong>structure</strong> (<a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><em>Structure</em></a>) – Structure object.</p></li>
@@ -1482,7 +1482,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Fatband.get_bandstructure">
-<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.electronic_structure.html#pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine" title="pymatgen.electronic_structure.bandstructure.LobsterBandStructureSymmLine"><span class="pre">LobsterBandStructureSymmLine</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1407-L1417"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_bandstructure</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1409-L1419"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Fatband.get_bandstructure" title="Link to this definition"></a></dt>
 <dd><p>Get a LobsterBandStructureSymmLine object which can be plotted with a normal BSPlotter.</p>
 </dd></dl>
 
@@ -1490,7 +1490,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1572-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'GROSSPOP.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">list_dict_grosspop</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1574-L1638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in GROSSPOP.lobster files.</p>
 <dl class="py attribute">
@@ -1528,7 +1528,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop">
-<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1615-L1636"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_total_grosspop</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1617-L1638"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Grosspop.get_structure_with_total_grosspop" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin total grosspopulations as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1544,7 +1544,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Icohplist">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L328-L527"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Icohplist</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">are_coops</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">are_cobis</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_spin_polarized</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">orbitalwise</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icohpcollection</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L327-L526"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Icohplist" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read ICOHPLIST/ICOOPLIST files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -1628,7 +1628,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.LobsterMatrices">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L2019-L2162"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterMatrices</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">e_fermi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'hamiltonMatrices.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L2021-L2164"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.LobsterMatrices" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read Matrices file generated by LOBSTER (e.g. hamiltonMatrices.lobster).</p>
 <dl class="py attribute">
@@ -1805,7 +1805,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L861-L1185"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Lobsterout</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L855-L1187"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read in the lobsterout and evaluate the spilling, save the basis, save warnings, save infos.</p>
 <dl class="py attribute">
@@ -2100,20 +2100,20 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> – The lobsterout file.</p></li>
+<li><p><strong>filename</strong> – filename of lobsterout.</p></li>
 <li><p><strong>**kwargs</strong> – dict to initialize Lobsterout instance</p></li>
 </ul>
 </dd>
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1045-L1051"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1047-L1053"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.as_dict" title="Link to this definition"></a></dt>
 <dd><p>MSONable dict</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Lobsterout.get_doc">
-<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1014-L1043"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_doc</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1008-L1045"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Lobsterout.get_doc" title="Link to this definition"></a></dt>
 <dd><p>Get the LobsterDict with all the information stored in lobsterout.</p>
 </dd></dl>
 
@@ -2121,7 +2121,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.MadelungEnergies">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1800-L1852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MadelungEnergies</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'MadelungEnergies.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1802-L1854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.MadelungEnergies" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read MadelungEnergies.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2176,7 +2176,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.NciCobiList">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L530-L631"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">NciCobiList</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'NcICOBILIST.lobster'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L529-L625"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.NciCobiList" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read NcICOBILIST (multi-center ICOBI) files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2209,7 +2209,6 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 “interaction_type”: type of the multi-center interaction</p>
 </dd></dl>
 
-<p>LOBSTER &lt; 4.1.0: no COBI/ICOBI/NcICOBI</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>filename</strong> – Name of the NcICOBILIST file.</p>
@@ -2230,7 +2229,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1855-L1977"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SitePotential</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'SitePotentials.lobster'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ewald_splitting</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">num_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">atomlist</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">types</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sitepotentials_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_mulliken</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">madelungenergies_loewdin</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1857-L1979"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">MSONable</span></code></p>
 <p>Read SitePotentials.lobster files generated by LOBSTER.</p>
 <dl class="py attribute">
@@ -2338,7 +2337,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials">
-<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1925-L1941"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_with_site_potentials</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure_filename</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1927-L1943"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.SitePotential.get_structure_with_site_potentials" title="Link to this definition"></a></dt>
 <dd><p>Get a Structure with Mulliken and Loewdin charges as site properties</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2374,7 +2373,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1639-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">Wavefunction</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1641-L1798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>Read in wave function files from Lobster and transfer them into an object of the type VolumetricData.</p>
 <dl class="py attribute">
@@ -2442,7 +2441,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1760-L1769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_density</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1762-L1771"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_density" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2453,7 +2452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1749-L1758"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_imaginary</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1751-L1760"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_imaginary" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the imaginary part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2464,7 +2463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real">
-<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1738-L1747"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_volumetricdata_real</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1740-L1749"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.get_volumetricdata_real" title="Link to this definition"></a></dt>
 <dd><p>Will return a VolumetricData object including the real part of the wave function.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Returns<span class="colon">:</span></dt>
@@ -2475,7 +2474,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data">
-<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1683-L1736"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_volumetric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">grid</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">structure</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1685-L1738"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.set_volumetric_data" title="Link to this definition"></a></dt>
 <dd><p>Will create the VolumetricData Objects.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2489,7 +2488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.Wavefunction.write_file">
-<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1771-L1796"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'WAVECAR.vasp'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">part</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'real'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1773-L1798"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.Wavefunction.write_file" title="Link to this definition"></a></dt>
 <dd><p>Will save the wavefunction in a file format that can be read by VESTA
 This will only work if the wavefunction from lobster was constructed with:
 “printLCAORealSpaceWavefunction kpoint 1 coordinates 0.0 0.0 0.0 coordinates 1.0 1.0 1.0 box bandlist 1 2 3 4
@@ -2509,7 +2508,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.lobster.outputs.get_orb_from_str">
-<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1980-L2016"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_orb_from_str</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">orbs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/lobster/outputs.py#L1982-L2018"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.lobster.outputs.get_orb_from_str" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>orbs</strong> – list of two or more str, e.g. [“2p_x”, “3s”].</p>
diff --git a/docs/pymatgen.io.qchem.html b/docs/pymatgen.io.qchem.html
index bdb4670376a..b9f425cb18f 100644
--- a/docs/pymatgen.io.qchem.html
+++ b/docs/pymatgen.io.qchem.html
@@ -435,7 +435,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.inputs.QCInput.get_str">
-<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L287-L289"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_str</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">str</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/inputs.py#L243-L245"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.inputs.QCInput.get_str" title="Link to this definition"></a></dt>
 <dd><p>Return a string representation of an entire input file.</p>
 </dd></dl>
 
@@ -1210,7 +1210,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>Input sets for Qchem.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.ForceSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1198-L1384"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">ForceSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1196-L1382"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.ForceSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a force (gradient) calculation.</p>
 <dl class="field-list simple">
@@ -1378,7 +1378,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.FreqSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1387-L1573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">FreqSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1385-L1571"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.FreqSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a frequency calculation.</p>
 <dl class="field-list simple">
@@ -1546,7 +1546,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.OptSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L855-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">OptSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L853-L1059"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.OptSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a geometry optimization.</p>
 <dl class="field-list simple">
@@ -1729,7 +1729,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.PESScanSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1576-L1721"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PESScanSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1574-L1719"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.PESScanSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a potential energy surface scan (PES_SCAN) calculation,
 used primarily to identify possible transition states or to sample different
@@ -1829,7 +1829,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L133-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">QChemDictSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">job_type</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scan_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L132-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.inputs.QCInput" title="pymatgen.io.qchem.inputs.QCInput"><code class="xref py py-class docutils literal notranslate"><span class="pre">QCInput</span></code></a></p>
 <p>Build a QCInput given all the various input parameters. Can be extended by standard implementations below.</p>
 <dl class="field-list simple">
@@ -2056,10 +2056,10 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.QChemDictSet.write">
-<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L620-L628"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">input_file</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L618-L626"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.QChemDictSet.write" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>input_file</strong> (<em>PathLike</em>) – Filename.</p>
+<dd class="field-odd"><p><strong>input_file</strong> (<em>str</em>) – Filename.</p>
 </dd>
 </dl>
 </dd></dl>
@@ -2068,7 +2068,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.SinglePointSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L631-L852"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SinglePointSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-tzvpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'atomic'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'sequential'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'atomic'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cdft_constraints</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">almo_coupling_states</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">extra_scf_print</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L629-L850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.SinglePointSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a single point calculation.</p>
 <dl class="field-list simple">
@@ -2275,7 +2275,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.qchem.sets.TransitionStateSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1064-L1195"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">TransitionStateSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">molecule</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Molecule" title="pymatgen.core.structure.Molecule"><span class="pre">Molecule</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">basis_set</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'def2-svpd'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">scf_algorithm</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'diis'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">qchem_version</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dft_rung</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">pcm_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isosvp_dielectric</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">smd_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cmirs_solvent</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'water'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'acetonitrile'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'dimethyl</span> <span class="pre">sulfoxide'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'cyclohexane'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'benzene'</span></span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">custom_smd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_scf_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_cubes</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbo_params</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">opt_variables</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt_max_cycles</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">200</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">geom_opt</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">overwrite_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw_mode</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'atomic'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/qchem/sets.py#L1062-L1193"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.qchem.sets.TransitionStateSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.qchem.sets.QChemDictSet" title="pymatgen.io.qchem.sets.QChemDictSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">QChemDictSet</span></code></a></p>
 <p>QChemDictSet for a transition-state search.</p>
 <dl class="field-list simple">
diff --git a/docs/pymatgen.io.vasp.html b/docs/pymatgen.io.vasp.html
index 0b1b9f808bc..beeefc1f65a 100644
--- a/docs/pymatgen.io.vasp.html
+++ b/docs/pymatgen.io.vasp.html
@@ -1234,11 +1234,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.inputs.Kpoints.from_file">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1491-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_file</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/inputs.py#L1491-L1503"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.inputs.Kpoints.from_file" title="Link to this definition"></a></dt>
 <dd><p>Reads a Kpoints object from a KPOINTS file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>filename</strong> (<em>PathLike</em>) – filename to read from.</p>
+<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – filename to read from.</p>
 </dd>
 <dt class="field-even">Returns<span class="colon">:</span></dt>
 <dd class="field-even"><p>Kpoints object</p>
@@ -5314,7 +5314,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </ol>
 <dl class="py exception">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.BadInputSetWarning">
-<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2853-L2854"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">exception</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">BadInputSetWarning</span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2847-L2848"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.BadInputSetWarning" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">UserWarning</span></code></p>
 <p>Warning class for bad but legal VASP inputs.</p>
 </dd></dl>
@@ -5328,7 +5328,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.LobsterSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2654-L2743"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">LobsterSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isym:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ismear:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">-5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">address_basis_file:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_supplied_basis:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2648-L2737"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.LobsterSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Input set to prepare VASP runs that can be digested by Lobster (See cohp.de).</p>
 <dl class="field-list simple">
@@ -5401,7 +5401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2389-L2449"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2383-L2443"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run. This DOES NOT do multiple stage runs.</p>
 <dl class="field-list simple">
@@ -5470,7 +5470,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2281-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MITNEBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">unset_encut</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2275-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write NEB inputs.</p>
 <p>Note that EDIFF is not on a per atom basis for this input set.</p>
@@ -5497,7 +5497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MITNEBSet.write_input">
-<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2335-L2386"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">output_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">make_dir_if_not_present</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_path_cif</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">write_endpoint_inputs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2329-L2380"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MITNEBSet.write_input" title="Link to this definition"></a></dt>
 <dd><p>NEB inputs has a special directory structure where inputs are in 00,
 01, 02, ….</p>
 <dl class="field-list simple">
@@ -5507,8 +5507,8 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <li><p><strong>make_dir_if_not_present</strong> (<em>bool</em>) – Set to True if you want the
 directory (and the whole path) to be created if it is not
 present.</p></li>
-<li><p><strong>write_cif</strong> (<em>bool</em>) – If true, writes a CIF along with each POSCAR.</p></li>
-<li><p><strong>write_path_cif</strong> (<em>bool</em>) – If true, writes a CIF for each image.</p></li>
+<li><p><strong>write_cif</strong> (<em>bool</em>) – If true, writes a cif along with each POSCAR.</p></li>
+<li><p><strong>write_path_cif</strong> (<em>bool</em>) – If true, writes a cif for each image.</p></li>
 <li><p><strong>write_endpoint_inputs</strong> (<em>bool</em>) – If true, writes input files for
 running endpoint calculations.</p></li>
 </ul>
@@ -5552,7 +5552,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPAbsorptionSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2984-L3086"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPAbsorptionSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'IPA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">400</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nkred:</span> <span class="pre">Tuple3Ints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2978-L3080"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPAbsorptionSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MP input set for generating frequency dependent dielectrics.</p>
 <p>Two modes are supported: “IPA” or “RPA”.
@@ -5657,7 +5657,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPHSEBSSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1543-L1660"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPHSEBSSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">added_kpoints:</span> <span class="pre">list[Vector3D]</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'gap'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zero_weighted_reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.02</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1537-L1654"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPHSEBSSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of a VaspInputSet for HSE band structure computations.</p>
 <p>Remember that HSE band structures must be self-consistent in VASP. A band structure
@@ -5773,7 +5773,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2452-L2534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2446-L2528"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>This a modified version of the old MITMDSet pre 2018/03/12.</p>
 <p>This set serves as the basis for the amorphous skyline paper.</p>
@@ -5873,7 +5873,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNMRSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1881-L1953"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNMRSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">Literal['cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'efg']</span> <span class="pre">=</span> <span class="pre">'cs'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">isotopes:</span> <span class="pre">list</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1875-L1947"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNMRSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNMRSet.</p>
 <dl class="field-list simple">
@@ -5945,7 +5945,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPNonSCFSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1663-L1776"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPNonSCFSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'line'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nedos:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">2001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dedos:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.005</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">kpoints_line_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">optics:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1657-L1770"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPNonSCFSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Init a MPNonSCFSet. Typically, you would use the classmethod
 from_prev_calc to initialize from a previous SCF run.</p>
@@ -6071,7 +6071,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPSOCSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1779-L1878"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPSOCSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">saxis:</span> <span class="pre">Tuple3Ints</span> <span class="pre">=</span> <span class="pre">(0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">1)</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">1.2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">magmom:</span> <span class="pre">list[Vector3D]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_chgcar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1773-L1872"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPSOCSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>An input set for running spin-orbit coupling (SOC) calculations.</p>
 <dl class="field-list simple">
@@ -6247,7 +6247,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPScanStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1499-L1540"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPScanStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_54'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1493-L1534"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPScanStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.MPScanRelaxSet" title="pymatgen.io.vasp.sets.MPScanRelaxSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">MPScanRelaxSet</span></code></a></p>
 <p>Create input files for a static calculation using the accurate and numerically
 efficient r2SCAN variant of the Strongly Constrained and Appropriately Normed
@@ -6295,7 +6295,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MPStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1359-L1422"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MPStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lepsilon:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lcalcpol:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">small_gap_multiply:</span> <span class="pre">tuple[float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">float]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1359-L1416"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MPStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a static calculation.</p>
 <dl class="field-list simple">
@@ -6362,7 +6362,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLElasticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1956-L1989"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLElasticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1950-L1983"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLElasticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="http://materialsvirtuallab.org">http://materialsvirtuallab.org</a>) for various research.</p>
@@ -6406,7 +6406,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGBSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2189-L2252"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGBSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">40</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">slab_mode:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">is_metal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2183-L2246"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGBSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP input files for grain boundary calculations, slab or bulk.</p>
 <dl class="field-list simple">
@@ -6463,7 +6463,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1992-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLGWSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reciprocal_density:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode:</span> <span class="pre">str</span> <span class="pre">=</span> <span class="pre">'STATIC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">copy_wavecar:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands_factor:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ncores:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">16</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nbands:</span> <span class="pre">int</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1986-L2099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>MVL denotes VASP input sets that are implemented by the Materials Virtual
 Lab (<a class="reference external" href="http://materialsvirtuallab.org">http://materialsvirtuallab.org</a>) for various research. This is a
@@ -6523,7 +6523,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc">
-<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2090-L2105"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">classmethod</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_prev_calc</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">prev_calc_dir</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'DIAG'</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">Self</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2084-L2099"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLGWSet.from_prev_calc" title="Link to this definition"></a></dt>
 <dd><p>Generate a set of VASP input files for GW or BSE calculations from a
 directory of previous Exact Diag VASP run.</p>
 <dl class="field-list simple">
@@ -6587,7 +6587,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLNPTMDSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2537-L2599"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLNPTMDSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">start_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">end_temp:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">300.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">nsteps:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">1000</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">time_step:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">2</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_polarized:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2531-L2593"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLNPTMDSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a VASP MD run in NPT ensemble.</p>
 <p class="rubric">Notes</p>
@@ -6639,7 +6639,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLRelax52Set">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2255-L2278"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLRelax52Set</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2249-L2272"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLRelax52Set" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Implementation of VaspInputSet utilizing the public Materials Project
 parameters for INCAR &amp; KPOINTS and VASP’s recommended PAW potentials for
@@ -6684,7 +6684,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLScanRelaxSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2602-L2651"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLScanRelaxSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">'PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">('PBE_52'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE_54')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2596-L2645"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLScanRelaxSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a relax input set using Strongly Constrained and
 Appropriately Normed (SCAN) semilocal density functional.</p>
@@ -6733,7 +6733,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2108-L2186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MVLSlabSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">bool</span> <span class="pre">|</span> <span class="pre">list[str]</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">k_product:</span> <span class="pre">int</span> <span class="pre">=</span> <span class="pre">50</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bulk:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_dipole:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">set_mix:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2102-L2180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Write a set of slab VASP runs, including both slabs (along the c direction)
 and orient unit cells (bulk), to ensure the same KPOINTS, POTCAR and INCAR criterion.</p>
@@ -6758,7 +6758,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MVLSlabSet.as_dict">
-<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2175-L2186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">as_dict</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">verbosity</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2169-L2180"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MVLSlabSet.as_dict" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>verbosity</strong> (<em>int</em>) – Verbosity of dict. e.g. whether to include Structure.</p>
@@ -6811,7 +6811,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.MatPESStaticSet">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1425-L1496"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MatPESStaticSet</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure:</span> <span class="pre">Structure</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">&lt;property</span> <span class="pre">object&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">config_dict:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">files_to_transfer:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_incar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_kpoints_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_settings:</span> <span class="pre">dict</span> <span class="pre">=</span> <span class="pre">&lt;factory&gt;</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">constrain_total_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sort_structure:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">user_potcar_functional:</span> <span class="pre">UserPotcarFunctional</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_gamma:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduce_structure:</span> <span class="pre">Literal['niggli'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LLL']</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vdw:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">use_structure_charge:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">standardize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">validate_magmom:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">inherit_incar:</span> <span class="pre">tuple[str</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">...]</span> <span class="pre">|</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">('LPEAD'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGY'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NGZ'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'SYMPREC'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'LMAXMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KGAMMA'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'ISYM'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NCORE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'IOPT'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NBANDS'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'KPAR'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'NELMDL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'AMIX_MAG'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'BMIX_MAG')</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_kspacing:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ismear:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_ispin:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_lreal:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">auto_metal_kpoints:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol:</span> <span class="pre">float</span> <span class="pre">=</span> <span class="pre">0.0001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap:</span> <span class="pre">float</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_incar:</span> <span class="pre">dict</span> <span class="pre">|</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">prev_kpoints:</span> <span class="pre">str</span> <span class="pre">|</span> <span class="pre">Kpoints</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_valid_potcars:</span> <span class="pre">Sequence[str]</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xc_functional:</span> <span class="pre">Literal['R2SCAN'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">'PBE+U']</span> <span class="pre">=</span> <span class="pre">'PBE'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L1419-L1490"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.MatPESStaticSet" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.io.vasp.sets.VaspInputSet" title="pymatgen.io.vasp.sets.VaspInputSet"><code class="xref py py-class docutils literal notranslate"><span class="pre">VaspInputSet</span></code></a></p>
 <p>Create input files for a MatPES static calculation.</p>
 <p>The goal of MatPES is to generate potential energy surface data. This is a distinctly different
@@ -7156,7 +7156,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input">
-<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../../../miniconda3/envs/mavrl/lib/python3.11/site-packages/monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasp_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../../monty/dev.py#L119-L122"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.VaspInputSet.get_vasp_input" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py property">
@@ -7357,13 +7357,13 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.auto_kspacing">
-<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L3197-L3206"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">auto_kspacing</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">bandgap</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bandgap_tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">float</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L3191-L3200"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.auto_kspacing" title="Link to this definition"></a></dt>
 <dd><p>Set kspacing based on the bandgap</p>
 </dd></dl>
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.batch_write_input">
-<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2857-L2917"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">batch_write_input</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="pre">structures:</span> <span class="pre">Sequence[Structure],</span> <span class="pre">vasp_input_set=&lt;class</span> <span class="pre">'pymatgen.io.vasp.sets.MPRelaxSet'&gt;,</span> <span class="pre">output_dir:</span> <span class="pre">PathLike</span> <span class="pre">=</span> <span class="pre">'.',</span> <span class="pre">make_dir_if_not_present:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">True,</span> <span class="pre">subfolder:</span> <span class="pre">Callable</span> <span class="pre">|</span> <span class="pre">None</span> <span class="pre">=</span> <span class="pre">None,</span> <span class="pre">sanitize:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">include_cif:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">potcar_spec:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">zip_output:</span> <span class="pre">bool</span> <span class="pre">=</span> <span class="pre">False,</span> <span class="pre">**kwargs</span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2851-L2911"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.batch_write_input" title="Link to this definition"></a></dt>
 <dd><p>Batch write VASP input for a sequence of structures to
 output_dir, following the format output_dir/{group}/{formula}_{number}.</p>
 <dl class="field-list simple">
@@ -7401,7 +7401,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_structure_from_prev_run">
-<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2778-L2816"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_structure_from_prev_run</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">vasprun</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">outcar</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2772-L2810"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_structure_from_prev_run" title="Link to this definition"></a></dt>
 <dd><p>Process structure from previous run.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7425,7 +7425,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_valid_magmom_struct">
-<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2928-L2981"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_valid_magmom_struct</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">inplace</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spin_mode</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'auto'</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2922-L2975"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_valid_magmom_struct" title="Link to this definition"></a></dt>
 <dd><p>Make sure that the structure has valid magmoms based on the kind of calculation.</p>
 <p>Fill in missing Magmom values.</p>
 <dl class="field-list simple">
@@ -7452,7 +7452,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.get_vasprun_outcar">
-<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2746-L2775"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_vasprun_outcar</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">PathLike</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_dos</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">parse_eigen</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Vasprun" title="pymatgen.io.vasp.outputs.Vasprun"><span class="pre">Vasprun</span></a><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="#pymatgen.io.vasp.outputs.Outcar" title="pymatgen.io.vasp.outputs.Outcar"><span class="pre">Outcar</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2740-L2769"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.get_vasprun_outcar" title="Link to this definition"></a></dt>
 <dd><p>Get a Vasprun and Outcar from a directory.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -7497,7 +7497,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.io.vasp.sets.standardize_structure">
-<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2819-L2850"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">standardize_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">sym_prec</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">international_monoclinic</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../io/vasp/sets.py#L2813-L2844"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.io.vasp.sets.standardize_structure" title="Link to this definition"></a></dt>
 <dd><p>Get the symmetrically standardized structure.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/docs/pymatgen.phonon.html b/docs/pymatgen.phonon.html
index 053f58aa35c..2153d60c00c 100644
--- a/docs/pymatgen.phonon.html
+++ b/docs/pymatgen.phonon.html
@@ -2268,7 +2268,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1">
 <em class="property"><span class="pre">static</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">from_cif_P1</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices" title="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices"><span class="pre">ThermalDisplacementMatrices</span></a><span class="p"><span class="pre">]</span></span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L515-L573"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.from_cif_P1" title="Link to this definition"></a></dt>
-<dd><p>Reads a CIF with P1 symmetry including positions and ADPs.
+<dd><p>Reads a cif with P1 symmetry including positions and ADPs.
 Currently, no check of symmetry is performed as CifParser methods cannot be easily reused.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -2369,10 +2369,10 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif">
 <span class="sig-name descname"><span class="pre">write_cif</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">None</span></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../phonon/thermal_displacements.py#L211-L236"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.phonon.thermal_displacements.ThermalDisplacementMatrices.write_cif" title="Link to this definition"></a></dt>
-<dd><p>Write a CIF including thermal displacements.</p>
+<dd><p>Write a cif including thermal displacements.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>filename</strong> – name of the CIF file</p>
+<dd class="field-odd"><p><strong>filename</strong> – name of the cif file</p>
 </dd>
 </dl>
 </dd></dl>
diff --git a/docs/pymatgen.transformations.html b/docs/pymatgen.transformations.html
index 9a94aa653ee..184f1959387 100644
--- a/docs/pymatgen.transformations.html
+++ b/docs/pymatgen.transformations.html
@@ -303,7 +303,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module implements more advanced transformations.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1552-L1632"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">AddAdsorbateTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">adsorbate</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">repeat</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_lw</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">translate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reorient</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">find_args</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1554-L1634"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Create adsorbate structures.</p>
 <p>Use AdsorbateSiteFinder to add an adsorbate to a slab.</p>
@@ -332,7 +332,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1598-L1627"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1600-L1629"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.AddAdsorbateTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -389,7 +389,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1421-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">CubicSupercellTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">min_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_atoms</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">15.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_diagonal</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">force_90_degrees</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">angle_tolerance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1423-L1551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that aims to generate a nearly cubic supercell structure
 from a structure.</p>
@@ -419,7 +419,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1465-L1549"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1467-L1551"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.CubicSupercellTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>The algorithm solves for a transformation matrix that makes the
 supercell cubic. The matrix must have integer entries, so entries are
 rounded (in such a way that forces the matrix to be non-singular). From
@@ -444,7 +444,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1187-L1302"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DisorderOrderedTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">max_sites_to_merge</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">2</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1189-L1304"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Not to be confused with OrderDisorderedTransformation,
 this transformation attempts to obtain a
@@ -462,7 +462,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1206-L1235"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1208-L1237"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DisorderOrderedTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -488,7 +488,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L928-L1112"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">DopingTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dopant</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ionic_radius_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">inf</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_length</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">10</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">alio_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">codopant</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_structures_per_enum</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">100</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">allowed_doping_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L928-L1114"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that performs doping of a structure.</p>
 <dl class="field-list simple">
@@ -521,7 +521,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L977-L1107"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L977-L1109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.DopingTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
@@ -636,7 +636,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1305-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">GrainBoundaryTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rotation_axis</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rotation_angle</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">expand_times</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">4</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">vacuum_thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ab_shift</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">tuple</span><span class="p"><span class="pre">[</span></span><span class="pre">float</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">float</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">normal</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plane</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol_coi</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1e-08</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">rm_ratio</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.7</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quick_gen</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1307-L1420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a gb from a bulk structure.</p>
 <dl class="field-list simple">
@@ -702,7 +702,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1392-L1418"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1394-L1420"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.GrainBoundaryTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -822,7 +822,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2067-L2134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MonteCarloRattleTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">rattle_std</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_distance</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">seed</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2069-L2136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Uses a Monte Carlo rattle procedure to randomly perturb the sites in a
 structure.</p>
@@ -853,7 +853,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2111-L2131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L2113-L2133"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.MonteCarloRattleTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -930,7 +930,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1796-L2064"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SQSTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">scaling</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cluster_size_and_shell</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">int</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">int</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">search_time</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">60</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">directory</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">instances</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">int</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wr</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wn</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">wd</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">float</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">0.001</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">icet_sqs_kwargs</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="pre">Any</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">best_only</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">remove_duplicate_structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">reduction_algo</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'niggli'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'LLL'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'LLL'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sqs_method</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Literal</span><span class="p"><span class="pre">[</span></span><span class="s"><span class="pre">'mcsqs'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-enumeration'</span></span><span class="p"><span class="pre">,</span></span><span class="w"> </span><span class="s"><span class="pre">'icet-monte_carlo'</span></span><span class="p"><span class="pre">]</span></span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">'mcsqs'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1798-L2066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a special quasi-random structure (SQS)
 from a structure with partial occupancies.</p>
@@ -978,7 +978,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1929-L1996"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1931-L1998"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SQSTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply SQS transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1005,7 +1005,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1115-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SlabTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">miller_index</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_slab_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">min_vacuum_size</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">lll_reduce</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">center_slab</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">in_unit_planes</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">primitive</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">max_normal_search</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">shift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.1</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1117-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>A transformation that creates a slab from a structure.</p>
 <dl class="field-list simple">
@@ -1035,7 +1035,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1164-L1184"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1166-L1186"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SlabTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><p>Apply the transformation.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -1051,7 +1051,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1707-L1786"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SubstituteSurfaceSiteTransformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">atom</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">selective_dynamics</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">height</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.9</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">mi_vec</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">target_species</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">sub_both_sides</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">range_tol</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.01</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">dist_from_surf</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1709-L1788"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.transformations.transformation_abc.AbstractTransformation" title="pymatgen.transformations.transformation_abc.AbstractTransformation"><code class="xref py py-class docutils literal notranslate"><span class="pre">AbstractTransformation</span></code></a></p>
 <p>Use AdsorptionSiteFinder to perform substitution-type doping on the surface
 and returns all possible configurations where one dopant is substituted
@@ -1079,7 +1079,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation">
-<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1751-L1781"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_transformation</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">return_ranked_list</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">bool</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">int</span></span><span class="w"> </span><span class="o"><span class="pre">=</span></span><span class="w"> </span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span> <span class="sig-return"><span class="sig-return-icon">&#x2192;</span> <span class="sig-return-typehint"><span class="pre">list</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">]</span></span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../transformations/advanced_transformations.py#L1753-L1783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.transformations.advanced_transformations.SubstituteSurfaceSiteTransformation.apply_transformation" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
diff --git a/docs/pymatgen.util.testing.html b/docs/pymatgen.util.testing.html
index f6b399bf6b4..9a50287931a 100644
--- a/docs/pymatgen.util.testing.html
+++ b/docs/pymatgen.util.testing.html
@@ -94,10 +94,10 @@
              
   <section id="module-pymatgen.util.testing">
 <span id="pymatgen-util-testing-package"></span><h1>pymatgen.util.testing package<a class="headerlink" href="#module-pymatgen.util.testing" title="Link to this heading"></a></h1>
-<p>This module implements testing utilities for materials science codes.</p>
-<p>While the primary use is within pymatgen, the functionality is meant to be useful for external materials science
-codes as well. For instance, obtaining example crystal structures to perform tests, specialized assert methods for
-materials science, etc.</p>
+<p>Common test support for pymatgen test scripts.</p>
+<p>This single module should provide all the common functionality for pymatgen
+tests in a single location, so that test scripts can just import it and work
+right away.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest">
 <em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">PymatgenTest</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">methodName</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'runTest'</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../util/testing/__init__.py#L38-L148"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest" title="Link to this definition"></a></dt>
@@ -108,7 +108,7 @@
 not have a method with the specified name.</p>
 <dl class="py attribute">
 <dt class="sig sig-object py" id="pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES">
-<span class="sig-name descname"><span class="pre">TEST_STRUCTURES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/BaNiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/CsCl.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Graphite.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/He_BCC.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/K2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/La2CoO4F.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li10GeP2S12.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/LiFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/NaFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Pb2TiZrO6.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/Sn.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/SrTiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/TlBiSe2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/repos/pymatgen/pymatgen/util/testing/../structures/VO2.json'):</span> <span class="pre">None}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/testing.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">TEST_STRUCTURES</span></span><em class="property"><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="pre">ClassVar</span><span class="p"><span class="pre">[</span></span><span class="pre">dict</span><span class="p"><span class="pre">[</span></span><span class="pre">str</span><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">Path</span><span class="p"><span class="pre">,</span></span><span class="w"> </span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="w"> </span><span class="p"><span class="pre">|</span></span><span class="w"> </span><span class="pre">None</span><span class="p"><span class="pre">]</span></span><span class="p"><span class="pre">]</span></span></em><em class="property"><span class="w"> </span><span class="p"><span class="pre">=</span></span><span class="w"> </span><span class="pre">{PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/BaNiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/CsCl.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Graphite.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/He_BCC.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/K2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/La2CoO4F.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Li10GeP2S12.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Li2O.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Li2O2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Li3V2(PO4)3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/LiFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/NaFePO4.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Pb2TiZrO6.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Si.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/SiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Si_SiO2_Interface.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/Sn.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/SrTiO3.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/TiO2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/TlBiSe2.json'):</span> <span class="pre">None,</span> <span class="pre">PosixPath('/Users/shyue/miniconda3/envs/mavrl/lib/python3.11/site-packages/pymatgen/util/testing/../structures/VO2.json'):</span> <span class="pre">None}</span></em><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/util/testing.py"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.util.testing.PymatgenTest.TEST_STRUCTURES" title="Link to this definition"></a></dt>
 <dd></dd></dl>
 
 <dl class="py method">
diff --git a/docs/pymatgen.vis.html b/docs/pymatgen.vis.html
index 20ca5c9258a..143c0fde06e 100644
--- a/docs/pymatgen.vis.html
+++ b/docs/pymatgen.vis.html
@@ -154,11 +154,11 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module defines generic plotters.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L12-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">SpectrumPlotter</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yshift</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">stack</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color_cycle</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">('qualitative',</span> <span class="pre">'Set1_9')</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L12-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
-<p>Plot Spectrum objects and subclasses.</p>
-<p>Note that the interface is extremely flexible given that there are many
-different ways in which people want to view spectra. The typical usage is:</p>
+<p>Plot Spectrum objects and subclasses. Note that the interface
+is extremely flexible given that there are many different ways in which
+people want to view spectra. The typical usage is:</p>
 <blockquote>
 <div><p># Initializes plotter with some optional args. Defaults are usually
 # fine,
@@ -189,7 +189,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 </dl>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectra">
-<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L72-L83"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectra</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">spectra_dict</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">key_sort_func</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L71-L82"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectra" title="Link to this definition"></a></dt>
 <dd><p>Add a dictionary of Spectrum, with an optional sorting function for the
 keys.</p>
 <dl class="field-list simple">
@@ -204,7 +204,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.add_spectrum">
-<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L55-L70"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">add_spectrum</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">label</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">spectrum</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">color</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L54-L69"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.add_spectrum" title="Link to this definition"></a></dt>
 <dd><p>Adds a Spectrum for plotting.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -221,7 +221,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.get_plot">
-<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L85-L126"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">get_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xlim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">ylim</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L84-L125"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.get_plot" title="Link to this definition"></a></dt>
 <dd><p>Get a matplotlib plot showing the DOS.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -236,21 +236,18 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.save_plot">
-<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L128-L136"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">save_plot</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">filename</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">str</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L127-L134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.save_plot" title="Link to this definition"></a></dt>
 <dd><p>Save matplotlib plot to a file.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><ul class="simple">
-<li><p><strong>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p></li>
-<li><p><strong>kwargs</strong> – passed to get_plot.</p></li>
-</ul>
+<dd class="field-odd"><p><strong>filename</strong> (<em>str</em>) – Filename to write to. Must include extension to specify image format.</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.plotters.SpectrumPlotter.show">
-<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L138-L141"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">show</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/plotters.py#L136-L139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.plotters.SpectrumPlotter.show" title="Link to this definition"></a></dt>
 <dd><p>Show the plot using matplotlib.</p>
 </dd></dl>
 
@@ -289,21 +286,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <p>This module contains classes to wrap Python VTK to make nice molecular plots.</p>
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1142-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1137-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="pymatgen.vis.structure_vtk.StructureInteractorStyle"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureInteractorStyle</span></code></a></p>
 <p>Interactor for MultiStructureVis.</p>
-<p>Initialize MultiStructuresInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1149-L1205"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
-<dd><p>Key press event.</p>
-</dd></dl>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1143-L1198"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<dd></dd></dl>
 
 </dd></dl>
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L885-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">MultiStructuresVis</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">element_color_mapping</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_bonds</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">show_polyhedron</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">poly_radii_tol_factor</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">0.5</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">excluded_bonding_elements</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">{'looping_type':</span> <span class="pre">'restart',</span> <span class="pre">'number_of_loops':</span> <span class="pre">1,</span> <span class="pre">'time_between_frames':</span> <span class="pre">0.1,</span> <span class="pre">'time_between_loops':</span> <span class="pre">1.0}</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L880-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis" title="Link to this definition"></a></dt>
 <dd><p>Bases: <a class="reference internal" href="#pymatgen.vis.structure_vtk.StructureVis" title="pymatgen.vis.structure_vtk.StructureVis"><code class="xref py py-class docutils literal notranslate"><span class="pre">StructureVis</span></code></a></p>
 <p>Visualization for multiple structures.</p>
 <dl class="field-list simple">
@@ -338,19 +333,19 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags">
-<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L993-L1052"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">apply_tags</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L988-L1047"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.apply_tags" title="Link to this definition"></a></dt>
 <dd><p>Apply tags.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_help">
-<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1068-L1087"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_help</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1063-L1082"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_help" title="Link to this definition"></a></dt>
 <dd><p>Display the help for various keyboard shortcuts.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_info">
-<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1115-L1135"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_info</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">info</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1110-L1130"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_info" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>info</strong> (<em>str</em>) – Information.</p>
@@ -360,7 +355,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning">
-<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1089-L1109"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">display_warning</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">warning</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1084-L1104"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.display_warning" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><p><strong>warning</strong> (<em>str</em>) – Warning.</p>
@@ -370,29 +365,29 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info">
-<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1137-L1139"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_info</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1132-L1134"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_info" title="Link to this definition"></a></dt>
 <dd><p>Erase all info.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning">
-<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1111-L1113"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">erase_warning</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1106-L1108"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.erase_warning" title="Link to this definition"></a></dt>
 <dd><p>Remove warnings.</p>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options">
-<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1054-L1066"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_animated_movie_options</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">animated_movie_options</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L1049-L1061"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_animated_movie_options" title="Link to this definition"></a></dt>
 <dd><dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
-<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>animated_movie_options</em>) – animated movie options.</p>
+<dd class="field-odd"><p><strong>(</strong><strong>)</strong> (<em>animated_movie_options</em>)</p>
 </dd>
 </dl>
 </dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure">
-<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L980-L991"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structure</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structure</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a></span></em>, <em class="sig-param"><span class="n"><span class="pre">reset_camera</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">to_unit_cell</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L975-L986"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structure" title="Link to this definition"></a></dt>
 <dd><p>Add a structure to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -408,7 +403,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures">
-<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L944-L978"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">set_structures</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span><span class="p"><span class="pre">:</span></span><span class="w"> </span><span class="n"><span class="pre">Sequence</span><span class="p"><span class="pre">[</span></span><a class="reference internal" href="pymatgen.core.html#pymatgen.core.structure.Structure" title="pymatgen.core.structure.Structure"><span class="pre">Structure</span></a><span class="p"><span class="pre">]</span></span></span></em>, <em class="sig-param"><span class="n"><span class="pre">tags</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">None</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L939-L973"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.MultiStructuresVis.set_structures" title="Link to this definition"></a></dt>
 <dd><p>Add list of structures to the visualizer.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
@@ -424,33 +419,28 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py class">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle">
-<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L771-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
+<em class="property"><span class="pre">class</span><span class="w"> </span></em><span class="sig-name descname"><span class="pre">StructureInteractorStyle</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">parent</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L771-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle" title="Link to this definition"></a></dt>
 <dd><p>Bases: <code class="xref py py-class docutils literal notranslate"><span class="pre">object</span></code></p>
 <p>A custom interactor style for visualizing structures.</p>
-<p>Initialize StructureInteractorStyle.</p>
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent">
-<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L801-L851"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
-<dd><p>Key press event.</p>
-</dd></dl>
+<span class="sig-name descname"><span class="pre">keyPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">_event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L797-L846"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.keyPressEvent" title="Link to this definition"></a></dt>
+<dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent">
-<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L782-L785"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
-<dd><p>Left mouse button press event.</p>
-</dd></dl>
+<span class="sig-name descname"><span class="pre">leftButtonPressEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L781-L783"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonPressEvent" title="Link to this definition"></a></dt>
+<dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent">
-<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L792-L799"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
-<dd><p>Left mouse button release event.</p>
-</dd></dl>
+<span class="sig-name descname"><span class="pre">leftButtonReleaseEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L789-L795"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.leftButtonReleaseEvent" title="Link to this definition"></a></dt>
+<dd></dd></dl>
 
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent">
-<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L787-L790"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
-<dd><p>Mouse move event.</p>
-</dd></dl>
+<span class="sig-name descname"><span class="pre">mouseMoveEvent</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">obj</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">event</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L785-L787"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureInteractorStyle.mouseMoveEvent" title="Link to this definition"></a></dt>
+<dd></dd></dl>
 
 </dd></dl>
 
@@ -524,7 +514,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
 <dd class="field-odd"><ul class="simple">
 <li><p><strong>(</strong><strong>)</strong> (<em>linewidth</em>) – List of edges</p></li>
-<li><p><strong>(</strong><strong>)</strong> – placeholder</p></li>
+<li><p><strong>(</strong><strong>)</strong></p></li>
 <li><p><strong>(</strong><strong>)</strong> – Width of line</p></li>
 <li><p><strong>color</strong> (<em>nd.array/tuple</em>) – RGB color.</p></li>
 </ul>
@@ -590,7 +580,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 <dl class="py method">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed">
 <span class="sig-name descname"><span class="pre">add_picker_fixed</span></span><span class="sig-paren">(</span><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L704-L732"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.StructureVis.add_picker_fixed" title="Link to this definition"></a></dt>
-<dd><p>Create a cell picker.</p>
+<dd><p>Create a cell picker.Returns:</p>
 </dd></dl>
 
 <dl class="py method">
@@ -745,7 +735,7 @@ <h2>Submodules<a class="headerlink" href="#submodules" title="Link to this headi
 
 <dl class="py function">
 <dt class="sig sig-object py" id="pymatgen.vis.structure_vtk.make_movie">
-<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L854-L882"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
+<span class="sig-name descname"><span class="pre">make_movie</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">structures</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">output_filename</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'movie.mp4'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zoom</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1.0</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">fps</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">20</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">bitrate</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">'10000k'</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">quality</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">1</span></span></em>, <em class="sig-param"><span class="o"><span class="pre">**</span></span><span class="n"><span class="pre">kwargs</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2024.6.10/pymatgen/core/../vis/structure_vtk.py#L849-L877"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.vis.structure_vtk.make_movie" title="Link to this definition"></a></dt>
 <dd><p>Generate a movie from a sequence of structures using vtk and ffmpeg.</p>
 <dl class="field-list simple">
 <dt class="field-odd">Parameters<span class="colon">:</span></dt>
diff --git a/pyproject.toml b/pyproject.toml
index d10b59d4f18..0546b4b7ac0 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -76,7 +76,7 @@ dependencies = [
     "uncertainties>=3.1.4",
     "joblib>=1",
 ]
-version = "2024.6.10"
+version = "2024.7.18"
 
 [project.urls]
 Homepage = "https://pymatgen.org"
diff --git a/tasks.py b/tasks.py
index 618034bee74..d8b87a9f60d 100644
--- a/tasks.py
+++ b/tasks.py
@@ -102,7 +102,7 @@ def set_ver(ctx: Context, version: str):
     with open("pyproject.toml", "w") as file:
         file.write("\n".join(lines) + "\n")
 
-    ctx.run("ruff check --fix pymatgen")
+    ctx.run("ruff check --fix src")
     ctx.run("ruff format pyproject.toml")
 
 

From 0a2214361cddcd5b03f32232914912760c4ebd52 Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Fri, 19 Jul 2024 10:19:44 +0200
Subject: [PATCH 93/95] Revert backward incompatible change introduced in
 #2a3608f and #565a8b4.

---
 src/pymatgen/io/abinit/pseudos.py | 6 +++---
 1 file changed, 3 insertions(+), 3 deletions(-)

diff --git a/src/pymatgen/io/abinit/pseudos.py b/src/pymatgen/io/abinit/pseudos.py
index b0927fe0484..df6c2f9264e 100644
--- a/src/pymatgen/io/abinit/pseudos.py
+++ b/src/pymatgen/io/abinit/pseudos.py
@@ -1078,8 +1078,8 @@ def read_ppdesc(self, filename):
         # Assume file with the abinit header.
         lines = _read_nlines(filename, 80)
 
-        for lineno, line in enumerate(lines, start=1):
-            if lineno == 3:
+        for lineno, line in enumerate(lines):
+            if lineno == 2:
                 try:
                     tokens = line.split()
                     pspcod, _pspxc = map(int, tokens[:2])
@@ -1095,7 +1095,7 @@ def read_ppdesc(self, filename):
 
                 if pspcod == 7:
                     # PAW -> need to know the format pspfmt
-                    tokens = line.split()
+                    tokens = lines[lineno + 1].split()
                     pspfmt, _creatorID = tokens[:2]
 
                     ppdesc = ppdesc._replace(format=pspfmt)

From 9c5f83b0f16de53641b6224449bc2e86957fd31f Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Fri, 19 Jul 2024 11:05:58 +0200
Subject: [PATCH 94/95] Added a test for PAW pseudopotentials with abinit.

---
 tests/files/io/abinit/28ni.paw  | 3146 +++++++++++++++++++++++++++++++
 tests/io/abinit/test_pseudos.py |   43 +
 2 files changed, 3189 insertions(+)
 create mode 100644 tests/files/io/abinit/28ni.paw

diff --git a/tests/files/io/abinit/28ni.paw b/tests/files/io/abinit/28ni.paw
new file mode 100644
index 00000000000..5f24f121ac4
--- /dev/null
+++ b/tests/files/io/abinit/28ni.paw
@@ -0,0 +1,3146 @@
+Paw atomic data for element Ni - Generated by AtomPAW (N. Holzwarth) + AtomPAW2Abinit v3.0.5
+  28.000  18.000 20061204               : zatom,zion,pspdat
+  7  7  2 0   350 0.                    : pspcod,pspxc,lmax,lloc,mmax,r2well
+ paw3 1305                              : pspfmt,creatorID
+  5 13                                  : basis_size,lmn_size
+ 0 0 1 1 2                              : orbitals
+ 3                                      : number_of_meshes
+ 1 3  350 1.1803778368E-05 3.5000000000E-02 : mesh 1, type,size,rad_step[,log_step]
+ 2 1  921 2.500000000000E-03                : mesh 2, type,size,rad_step[,log_step]
+ 3 3  391 1.1803778368E-05 3.5000000000E-02 : mesh 3, type,size,rad_step[,log_step]
+  2.3000000000                          : r_cut(SPH)
+ 2 0.                                   : shape_type,rshape
+===== PHI 1 ===== #phi(r), for phi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  3.4758619505875597E-04  3.5997821193192026E-04
+  3.7281243107710585E-04  3.8610466150889629E-04  3.9987127952253478E-04
+  4.1412924919920614E-04  4.2889614366300934E-04  4.4419016711792997E-04
+  4.6003017769415610E-04  4.7643571113433272E-04  4.9342700535148179E-04
+  5.1102502589162556E-04  5.2925149233541897E-04  5.4812890567450202E-04
+  5.6768057669969341E-04  5.8793065543962073E-04  6.0890416168995348E-04
+  6.3062701667503335E-04  6.5312607588532089E-04  6.7642916313594408E-04
+  7.0056510589334802E-04  7.2556377191908630E-04  7.5145610728168534E-04
+  7.7827417578968383E-04  8.0605119990108680E-04  8.3482160316676298E-04
+  8.6462105426768896E-04  8.9548651270844083E-04  9.2745627623189457E-04
+  9.6057003002283719E-04  9.9486889777101908E-04  1.0303954946670705E-03
+  1.0671939824079088E-03  1.1053101262913563E-03  1.1447913544831566E-03
+  1.1856868195430316E-03  1.2280474623001527E-03  1.2719260781721617E-03
+  1.3173773860259909E-03  1.3644580996828076E-03  1.4132270021738956E-03
+  1.4637450228587652E-03  1.5160753175216084E-03  1.5702833515671816E-03
+  1.6264369864424223E-03  1.6846065694155047E-03  1.7448650268497184E-03
+  1.8072879611155063E-03  1.8719537512900961E-03  1.9389436578006697E-03
+  2.0083419311736554E-03  2.0802359250597447E-03  2.1547162137115312E-03
+  2.2318767140982001E-03  2.3118148128495990E-03  2.3946314982302335E-03
+  2.4804314973522167E-03  2.5693234188450573E-03  2.6614199012093241E-03
+  2.7568377670907779E-03  2.8556981837213249E-03  2.9581268297834040E-03
+  3.0642540689648700E-03  3.1742151304823035E-03  3.2881502968618416E-03
+  3.4062050992780773E-03  3.5285305207633701E-03  3.6552832076119325E-03
+  3.7866256893153596E-03  3.9227266073787997E-03  4.0637609533796743E-03
+  4.2099103166435862E-03  4.3613631419252034E-03  4.5183149974945477E-03
+  4.6809688540422455E-03  4.8495353748298593E-03  5.0242332175239584E-03
+  5.2052893481646561E-03  5.3929393677308399E-03  5.5874278517753359E-03
+  5.7890087036130333E-03  5.9979455215540840E-03  6.2145119806816806E-03
+  6.4389922296799584E-03  6.6716813032213331E-03  6.9128855504244427E-03
+  7.1629230798924736E-03  7.4221242218373909E-03  7.6908320077874502E-03
+  7.9694026683626660E-03  8.2582061495853724E-03  8.5576266481693190E-03
+  8.8680631662004621E-03  9.1899300855843944E-03  9.5236577625882647E-03
+  9.8696931427476771E-03  1.0228500396340210E-02  1.0600561574544625E-02
+  1.0986377286307789E-02  1.1386467395826511E-02  1.1801371740417498E-02
+  1.2231650868392634E-02  1.2677886796375624E-02  1.3140683785286714E-02
+  1.3620669133981137E-02  1.4118493989249702E-02  1.4634834170572323E-02
+  1.5170391007651820E-02  1.5725892188340699E-02  1.6302092614100868E-02
+  1.6899775259598626E-02  1.7519752032426526E-02  1.8162864628251070E-02
+  1.8829985375900114E-02  1.9522018066015903E-02  2.0239898755895713E-02
+  2.0984596542007954E-02  2.1757114290392812E-02  2.2558489313714063E-02
+  2.3389793982104300E-02  2.4252136253117555E-02  2.5146660104045995E-02
+  2.6074545847546052E-02  2.7037010308921156E-02  2.8035306840492130E-02
+  2.9070725145213180E-02  3.0144590878020214E-02  3.1258264989281866E-02
+  3.2413142770111418E-02  3.3610652554130357E-02  3.4852254024488015E-02
+  3.6139436068465668E-02  3.7473714114746051E-02  3.8856626880322910E-02
+  4.0289732444959467E-02  4.1774603560971679E-02  4.3312822094785201E-02
+  4.4905972484060953E-02  4.6555634080048841E-02  4.8263372229043151E-02
+  5.0030727929187828E-02  5.1859205879207053E-02  5.3750260713677778E-02
+  5.5705281194963263E-02  5.7725572104592671E-02  5.9812333546387403E-02
+  6.1966637339635526E-02  6.4189400142705438E-02  6.6481352905228247E-02
+  6.8843006199865331E-02  7.1274610932171328E-02  7.3776113868550180E-02
+  7.6347107357104038E-02  7.8986772543537115E-02  8.1694262027009912E-02
+  8.4470266088112284E-02  8.7315946171162603E-02  9.0232494921667517E-02
+  9.3221145698639846E-02  9.6283184049746465E-02  9.9419961446150923E-02
+  1.0263291161619355E-01  1.0592356986166654E-01  1.0929359579052576E-01
+  1.1274479995608576E-01  1.1627917495578696E-01  1.1989893161330677E-01
+  1.2360654094700843E-01  1.2740478271647113E-01  1.3129680143824535E-01
+  1.3528617087325753E-01  1.3937696811283512E-01  1.4357385852966953E-01
+  1.4788218753799270E-01  1.5230644298634891E-01  1.5684753612533545E-01
+  1.6150548951219129E-01  1.6627989527606296E-01  1.7116985400340726E-01
+  1.7617390651990769E-01  1.8128995778075027E-01  1.8651519199453703E-01
+  1.9184597801003614E-01  1.9727776388833987E-01  2.0280495946466232E-01
+  2.0842099053519794E-01  2.1412100645408824E-01  2.1990185853455324E-01
+  2.2576016240973809E-01  2.3169224645527309E-01  2.3769416129492807E-01
+  2.4376169459939762E-01  2.4989039211608549E-01  2.5607555543730270E-01
+  2.6231083132205857E-01  2.6858724758358971E-01  2.7489473938542303E-01
+  2.8122222345649711E-01  2.8755753346177376E-01  2.9388735317348325E-01
+  3.0019740700590514E-01  3.0647328642765331E-01  3.1269981864865065E-01
+  3.1886081211209838E-01  3.2493904459654516E-01  3.3091615624961218E-01
+  3.3677190441986804E-01  3.4248442141335794E-01  3.4803052707840226E-01
+  3.5338572490389158E-01  3.5852409857257173E-01  3.6341826153675544E-01
+  3.6803950864520735E-01  3.7235784513999232E-01  3.7634152661888975E-01
+  3.7995710207285160E-01  3.8316988799928303E-01  3.8594377876713581E-01
+  3.8824090022168889E-01  3.9002228692027935E-01  3.9124774016388869E-01
+  3.9187537927406602E-01  3.9186257413777392E-01  3.9116551551182316E-01
+  3.8973928277897851E-01  3.8753865531319281E-01  3.8451729311028671E-01
+  3.8062897191676009E-01  3.7582697268284737E-01  3.7006494275674778E-01
+  3.6329679147539962E-01  3.5547729522447175E-01  3.4656218394424892E-01
+  3.3650888953847036E-01  3.2527646000234461E-01  3.1282669476544822E-01
+  2.9912389699550979E-01  2.8413601183813303E-01  2.6783495922994432E-01
+  2.5019705541944859E-01  2.3120399298463798E-01  2.1084335766854148E-01
+  1.8910917964627411E-01  1.6600282137800854E-01  1.4153370089500525E-01
+  1.1572000563010371E-01  8.8589436141044225E-02  6.0179964657116995E-02
+  3.0540605258405101E-02 -2.6785458715854931E-04 -3.2172151799112356E-02
+ -6.5085881024607620E-02 -9.8908877016575969E-02 -1.3352666010774042E-01
+ -1.6880997416617397E-01 -2.0461441653798193E-01 -2.4078015985811388E-01
+ -2.7713179244939956E-01 -3.1347834900628008E-01 -3.4961354842204356E-01
+ -3.8531602827589667E-01 -4.2035001967128965E-01 -4.5446605551539515E-01
+ -4.8740203131785331E-01 -5.1888440758764109E-01 -5.4862980219323498E-01
+ -5.7634671455774433E-01 -6.0173760491169814E-01 -6.2450123273658531E-01
+ -6.4433525581991513E-01 -6.6093909503933157E-01 -6.7401705485011398E-01
+ -6.8328167973268072E-01 -6.8845732156790918E-01 -6.8928388760574422E-01
+ -6.8552074135568264E-01 -6.7695071971687792E-01 -6.6338419831562490E-01
+ -6.4466318169178327E-01 -6.2066533537756963E-01 -5.9130790875316019E-01
+ -5.5655146966068181E-01 -5.1640337630607047E-01 -4.7092090326675118E-01
+ -4.2021393583245087E-01 -3.6444714652702359E-01 -3.0384155072692920E-01
+ -2.3867538263905969E-01 -1.6928417450521444E-01 -9.6059998595742838E-02
+ -1.9449795997968207E-02  6.0047242300941099E-02  1.4188326361073728E-01
+  2.2546630731167078E-01  3.1016579367948305E-01  3.9531891356117382E-01
+  4.8023784909852385E-01  5.6421775559645782E-01  6.4654542585178665E-01
+  7.2650853557807671E-01  8.0340536662357975E-01  8.7655485533277200E-01
+  9.4530679908665316E-01  1.0090520034354418E+00  1.0672321296081202E+00
+  1.1193489732694484E+00  1.1649729078499083E+00  1.2037502277346082E+00
+  1.2354091561491070E+00  1.2597643204934357E+00  1.2767195462003045E+00
+  1.2862688785086418E+00  1.2884958015469892E+00  1.2835706850305419E+00
+  1.2717465472137830E+00  1.2533532745762401E+00  1.2287904818410953E+00
+  1.1985192303177934E+00  1.1630528446809065E+00  1.1229470804405943E+00
+  1.0787898958148150E+00  1.0311910747112596E+00  9.8077193182034328E-01
+  9.2815531147105823E-01  8.7395606693646666E-01  8.1877218148767628E-01
+  7.6317666539955364E-01  7.0771033776382986E-01  6.5287557668466234E-01
+  5.9913109893997396E-01  5.4688780832639816E-01  4.9650573199015163E-01
+  4.4829204475586687E-01  4.0250016288528218E-01  3.5932987018510992E-01
+  3.1892842113817582E-01  2.8139254763148280E-01  2.4677127844178059E-01
+  2.1506946463028734E-01  1.8625189022635691E-01  1.6024783705211512E-01
+  1.3695596612372538E-01  1.1624937635788331E-01  9.7980704549539790E-02
+  8.1987138527639725E-02  6.8095227456564489E-02  5.6125388514332054E-02
+  4.5896026669974416E-02  3.7227203042303959E-02
+===== PHI 2 ===== #phi(r), for phi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  3.6123854535272722E-05  3.7411727855766806E-05
+  3.8745558134900286E-05  4.0126988356988640E-05  4.1557720461695676E-05
+  4.3039517475037788E-05  4.4574205718504979E-05  4.6163677099240728E-05
+  4.7809891484329556E-05  4.9514879162372027E-05  5.1280743395643793E-05
+  5.3109663066271793E-05  5.5003895419992671E-05  5.6965778911204132E-05
+  5.8997736153166519E-05  6.1102276977365372E-05  6.3282001606208623E-05
+  6.5539603943401471E-05  6.7877874986510466E-05  7.0299706366422818E-05
+  7.2808094018584311E-05  7.5406141991111932E-05  7.8097066395073163E-05
+  8.0884199502450103E-05  8.3770993997527956E-05  8.6761027387685834E-05
+  8.9858006579814133E-05  9.3065772628842623E-05  9.6388305665128733E-05
+  9.9829730007741210E-05  1.0339431947096735E-04  1.0708650287167277E-04
+  1.1091086974547579E-04  1.1487217628001971E-04  1.1897535147398593E-04
+  1.2322550353085113E-04  1.2762792649677782E-04  1.3218810715241941E-04
+  1.3691173216884810E-04  1.4180469553823704E-04  1.4687310629039503E-04
+  1.5212329650671587E-04  1.5756182964360804E-04  1.6319550917798440E-04
+  1.6903138758793407E-04  1.7507677568226191E-04  1.8133925229316767E-04
+  1.8782667434695806E-04  1.9454718732831640E-04  2.0150923615433228E-04
+  2.0872157647518260E-04  2.1619328641908408E-04  2.2393377879989699E-04
+  2.3195281380653868E-04  2.4026051219419088E-04  2.4886736899813375E-04
+  2.5778426779192340E-04  2.6702249551254994E-04  2.7659375787616081E-04
+  2.8651019540893092E-04  2.9678440011867205E-04  3.0742943283384002E-04
+  3.1845884123768523E-04  3.2988667862641959E-04  3.4172752342143266E-04
+  3.5399649946678084E-04  3.6670929714439703E-04  3.7988219534071800E-04
+  3.9353208429970468E-04  4.0767648939853178E-04  4.2233359588354422E-04
+  4.3752227460539932E-04  4.5326210879368067E-04  4.6957342191258260E-04
+  4.8647730664062719E-04  5.0399565501868299E-04  5.2215118981185340E-04
+  5.4096749713206224E-04  5.6046906036935303E-04  5.8068129548106799E-04
+  6.0163058768908579E-04  6.2334432963624480E-04  6.4585096105384502E-04
+  6.6918000999275013E-04  6.9336213567100546E-04  7.1842917299107820E-04
+  7.4441417877968755E-04  7.7135147980274591E-04  7.9927672260709473E-04
+  8.2822692523939622E-04  8.5824053089072322E-04  8.8935746351293465E-04
+  9.2161918544977732E-04  9.5506875712168880E-04  9.8975089879839310E-04
+  1.0257120544874228E-03  1.0630004579595537E-03  1.1016662009235728E-03
+  1.1417613033527214E-03  1.1833397859532381E-03  1.2264577447515168E-03
+  1.2711734277601997E-03  1.3175473136647178E-03  1.3656421924500644E-03
+  1.4155232478625555E-03  1.4672581415725566E-03  1.5209170988711757E-03
+  1.5765729956961961E-03  1.6343014467394706E-03  1.6941808943389271E-03
+  1.7562926978025074E-03  1.8207212227479793E-03  1.8875539299706299E-03
+  1.9568814632693536E-03  2.0287977355694614E-03  2.1034000125763107E-03
+  2.1807889930761039E-03  2.2610688848674525E-03  2.3443474751575432E-03
+  2.4307361940880956E-03  2.5203501698665060E-03  2.6133082737639598E-03
+  2.7097331530023540E-03  2.8097512492821215E-03  2.9134928004002809E-03
+  3.0210918220682460E-03  3.1326860666577622E-03  3.2484169551759740E-03
+  3.3684294782918116E-03  3.4928720616993533E-03  3.6218963905031319E-03
+  3.7556571866379580E-03  3.8943119325834325E-03  4.0380205337916877E-03
+  4.1869449113056990E-03  4.3412485149934817E-03  4.5010957466475182E-03
+  4.6666512808849880E-03  4.8380792703168500E-03  5.0155424198148873E-03
+  5.1992009128759460E-03  5.3892111710401331E-03  5.5857244250400191E-03
+  5.7888850738143849E-03  5.9988288046823749E-03  6.2156804448088394E-03
+  6.4395515105618957E-03  6.6705374174278074E-03  6.9087143087606271E-03
+  7.1541354567527232E-03  7.4068271835610522E-03  7.6667842444491504E-03
+  7.9339646080359497E-03  8.2082835612011257E-03  8.4896534470535207E-03
+  8.7781463091213176E-03  9.0738831427550470E-03  9.3769882103191451E-03
+  9.6875900315959527E-03  1.0005822578306402E-02  1.0331826703608028E-02
+  1.0665751841824844E-02  1.1007758018300891E-02  1.1358018214474828E-02
+  1.1716721139114573E-02  1.2084074463203471E-02  1.2460308583315712E-02
+  1.2845680986552669E-02  1.3240481299335877E-02  1.3645037112683287E-02
+  1.4059720688161062E-02  1.4484956661647553E-02  1.4921230876528515E-02
+  1.5369099925212966E-02  1.5829031467761510E-02  1.6301121850520784E-02
+  1.6785375284246500E-02  1.7281751456283450E-02  1.7790159202479575E-02
+  1.8310449443452368E-02  1.8842407303585190E-02  1.9385743322166093E-02
+  1.9940083656132292E-02  2.0504959162840973E-02  2.1079793239032460E-02
+  2.1663907478822381E-02  2.2256802775956187E-02  2.2858157122437588E-02
+  2.3467624514631236E-02  2.4084829649397586E-02  2.4709368966574975E-02
+  2.5340812247076343E-02  2.5978704864641131E-02  2.6622567625308739E-02
+  2.7271750169645993E-02  2.7925330814679523E-02  2.8582275346361923E-02
+  2.9241444840199152E-02  2.9901589055705696E-02  3.0561339613511269E-02
+  3.1219229775834377E-02  3.1873779941862336E-02  3.2523432537185697E-02
+  3.3166525852722416E-02  3.3801292969375507E-02  3.4425850724625576E-02
+  3.5038121782572214E-02  3.5635861852385188E-02  3.6216692662903609E-02
+  3.6778101753333334E-02  3.7317431244313234E-02  3.7831872383162740E-02
+  3.8318482275233261E-02  3.8774187125435247E-02  3.9195733527332299E-02
+  3.9579693087993632E-02  3.9922512742076310E-02  4.0220494494153158E-02
+  4.0469758411928229E-02  4.0666314451631901E-02  4.0806047152746612E-02
+  4.0884667659384553E-02  4.0897812163537023E-02  4.0840995802057183E-02
+  4.0709619094246322E-02  4.0499053062528670E-02  4.0204551541202713E-02
+  3.9821380604468694E-02  3.9344752766288030E-02  3.8769916293176949E-02
+  3.8092142530048237E-02  3.7306787577642178E-02  3.6409299274939369E-02
+  3.5395293306384093E-02  3.4260541470700616E-02  3.3001087711762321E-02
+  3.1613218687577493E-02  3.0093579324457768E-02  2.8439203351842926E-02
+  2.6647552938035841E-02  2.4716616081886734E-02  2.2644955080428079E-02
+  2.0431758252568853E-02  1.8076926146854699E-02  1.5581140034780361E-02
+  1.2945928935128539E-02  1.0173739252601118E-02  7.2680054635123753E-03
+  4.2332215227657410E-03  1.0750078552161492E-03 -2.1998250298911498E-03
+ -5.5832168642641639E-03 -9.0658031676824225E-03 -1.2636867328984043E-02
+ -1.6284302048480349E-02 -1.9994579894438414E-02 -2.3752732760288105E-02
+ -2.7542342692953477E-02 -3.1345550967261444E-02 -3.5143086662236173E-02
+ -3.8914293464179586E-02 -4.2637198330598397E-02 -4.6288581166241329E-02
+ -4.9844076403186423E-02 -5.3278285264938184E-02 -5.6564922092612019E-02
+ -5.9676968998282953E-02 -6.2586859633192021E-02 -6.5266681815622674E-02
+ -6.7688398256654528E-02 -6.9824084862864691E-02 -7.1646184576571417E-02
+ -7.3127773777301688E-02 -7.4242837789355712E-02 -7.4966551611335280E-02
+ -7.5275562218530448E-02 -7.5148267890652695E-02 -7.4565087938784858E-02
+ -7.3508719314373361E-02 -7.1964372756771339E-02 -6.9919983195733004E-02
+ -6.7366387579729889E-02 -6.4297463986408149E-02 -6.0710225517902207E-02
+ -5.6604862844536065E-02 -5.1984729804365241E-02 -4.6856265470005022E-02
+ -4.1228851022795547E-02 -3.5114594780472574E-02 -2.8528046703209201E-02
+ -2.1485840915693357E-02 -1.4006269326679659E-02 -6.1087912376665996E-03
+  2.1865132306605273E-03  1.0859535094280748E-02  1.9890762063927821E-02
+  2.9261922574249959E-02  3.8956633156391675E-02  4.8961033735841750E-02
+  5.9264394758116214E-02  6.9859681247538274E-02  8.0744057104501110E-02
+  9.1919313576985698E-02  1.0339220402249669E-01  1.1517466698763047E-01
+  1.2728391928816826E-01  1.3974240226246135E-01  1.5257756621247265E-01
+  1.6582148156518636E-01  1.7951026944324408E-01  1.9368334934144393E-01
+  2.0838250704780747E-01  2.2365079172245628E-01  2.3953125668898470E-01
+  2.5606556415901749E-01  2.7329247925291883E-01  2.9124628336328434E-01
+  3.0995514105287508E-01  3.2943945798646440E-01  3.4971026998901972E-01
+  3.7076770500112610E-01  3.9259956044603206E-01  4.1518003816237220E-01
+  4.3846867762450875E-01  4.6240952541980546E-01  4.8693057492068775E-01
+  5.1194350466045357E-01  5.3734373713945760E-01  5.6301083176845323E-01
+  5.8880921659085761E-01  6.1458925372588546E-01  6.4018862359056727E-01
+  6.6543400354658444E-01  6.9014300832090170E-01  7.1412635307989658E-01
+  7.3719019586417589E-01  7.5913861451642517E-01  7.7977617414274381E-01
+  7.9891054395238770E-01  8.1635512614356209E-01  8.3193166313837585E-01
+  8.4547279190595404E-01  8.5682451458982867E-01  8.6584855312255826E-01
+  8.7242455251834994E-01  8.7645209418211178E-01  8.7785247814272693E-01
+  8.7657023275055490E-01  8.7257431277457820E-01
+===== PHI 3 ===== #phi(r), for phi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00 -1.3280945903791293E-05 -1.3751242759728414E-05
+ -1.4238091463581038E-05 -1.4742067154014561E-05 -1.5263764416904873E-05
+ -1.5803797903529114E-05 -1.6362802965467781E-05 -1.6941436306429305E-05
+ -1.7540376651212652E-05 -1.8160325431976803E-05 -1.8802007491983237E-05
+ -1.9466171806938332E-05 -2.0153592224043065E-05 -2.0865068218817291E-05
+ -2.1601425669732720E-05 -2.2363517650652224E-05 -2.3152225241024587E-05
+ -2.3968458353732002E-05 -2.4813156580451056E-05 -2.5687290054302289E-05
+ -2.6591860329531008E-05 -2.7527901277861112E-05 -2.8496480001114769E-05
+ -2.9498697759588228E-05 -3.0535690915593494E-05 -3.1608631891475112E-05
+ -3.2718730141305646E-05 -3.3867233135344112E-05 -3.5055427356225110E-05
+ -3.6284639305702351E-05 -3.7556236520626622E-05 -3.8871628596693836E-05
+ -4.0232268218301793E-05 -4.1639652192704016E-05 -4.3095322486427400E-05
+ -4.4600867261726450E-05 -4.6157921910606448E-05 -4.7768170083723372E-05
+ -4.9433344711186420E-05 -5.1155229012035024E-05 -5.2935657488840709E-05
+ -5.4776516903588351E-05 -5.6679747230640913E-05 -5.8647342582231771E-05
+ -6.0681352101548151E-05 -6.2783880818057433E-05 -6.4957090459302058E-05
+ -6.7203200212913509E-05 -6.9524487432127383E-05 -7.1923288277549017E-05
+ -7.4401998287384867E-05 -7.6963072867777948E-05 -7.9609027694274516E-05
+ -8.2342439014819241E-05 -8.5165943844006832E-05 -8.8082240037612062E-05
+ -9.1094086235691797E-05 -9.4204301661792057E-05 -9.7415765764991634E-05
+ -1.0073141769069042E-04 -1.0415425556520200E-04 -1.0768733557832228E-04
+ -1.1133377084714463E-04 -1.1509673004347066E-04 -1.1897943576621520E-04
+ -1.2298516263925671E-04 -1.2711723511422171E-04 -1.3137902495673478E-04
+ -1.3577394839371724E-04 -1.4030546289838913E-04 -1.4497706358873710E-04
+ -1.4979227921436625E-04 -1.5475466770585583E-04 -1.5986781126006507E-04
+ -1.6513531093421101E-04 -1.7056078072109600E-04 -1.7614784107755681E-04
+ -1.8190011187809330E-04 -1.8782120476577214E-04 -1.9391471487289973E-04
+ -2.0018421188470933E-04 -2.0663323042041600E-04 -2.1326525970760359E-04
+ -2.2008373252799823E-04 -2.2709201341543762E-04 -2.3429338609028122E-04
+ -2.4169104011879402E-04 -2.4928805679125130E-04 -2.5708739421884623E-04
+ -2.6509187165703704E-04 -2.7330415307199360E-04 -2.8172672997742653E-04
+ -2.9036190358160027E-04 -2.9921176629895362E-04 -3.0827818269779249E-04
+ -3.1756276997531085E-04 -3.2706687807407107E-04 -3.3679156958049721E-04
+ -3.4673759957632095E-04 -3.5690539564881788E-04 -3.6729503830564795E-04
+ -3.7790624208585105E-04 -3.8873833771072377E-04 -3.9979025567781330E-04
+ -4.1106051176896226E-04 -4.2254719502029083E-04 -4.3424795878935912E-04
+ -4.4616001565378623E-04 -4.5828013698778389E-04 -4.7060465818997963E-04
+ -4.8312949067937707E-04 -4.9585014193834220E-04 -5.0876174506437428E-04
+ -5.2185909949861481E-04 -5.3513672483141437E-04 -5.4858892984692453E-04
+ -5.6220989926312581E-04 -5.7599380095487113E-04 -5.8993491681975658E-04
+ -6.0402780086482122E-04 -6.1826746856165392E-04 -6.3264962204450347E-04
+ -6.4717091631722888E-04 -6.6182927229789849E-04 -6.7662424327298392E-04
+ -6.9155744216575007E-04 -7.0663303795606247E-04 -7.2185833063304235E-04
+ -7.3724441523080522E-04 -7.5280694680530534E-04 -7.6856701967321851E-04
+ -7.8455217586975397E-04 -8.0079755961121914E-04 -8.1734723659235829E-04
+ -8.3425569923266710E-04 -8.5158958153764858E-04 -8.6942961009099716E-04
+ -8.8787282087615942E-04 -9.0703507517866889E-04 -9.2705391178640566E-04
+ -9.4809177713063152E-04 -9.7033967994875471E-04 -9.9402132255859777E-04
+ -1.0193977669784866E-03 -1.0467727009799465E-03 -1.0764983768006215E-03
+ -1.1089823037636482E-03 -1.1446947855456050E-03 -1.1841774034190627E-03
+ -1.2280525585907311E-03 -1.2770341998992376E-03 -1.3319398777799770E-03
+ -1.3937042817176611E-03 -1.4633944365785086E-03 -1.5421146071178977E-03
+ -1.6306141023848823E-03 -1.7295560354885341E-03 -1.8396288176131806E-03
+ -1.9615448405525364E-03 -2.0960386915657211E-03 -2.2438648254108199E-03
+ -2.4057946076026875E-03 -2.5826126315214594E-03 -2.7751121991744804E-03
+ -2.9840898410216032E-03 -3.2103387341275392E-03 -3.4546408597992597E-03
+ -3.7177577215721999E-03 -4.0004194216700355E-03 -4.3033118685945762E-03
+ -4.6270618599868916E-03 -4.9722197529844725E-03 -5.3392393985874920E-03
+ -5.7284563545966193E-03 -6.1404759589717721E-03 -6.5768585740555692E-03
+ -7.0394446580530129E-03 -7.5302406727973592E-03 -8.0514355926228649E-03
+ -8.6054191363106030E-03 -9.1948019063841369E-03 -9.8224376400024745E-03
+ -1.0491447797849022E-02 -1.1205248741987216E-02 -1.1967581780911731E-02
+ -1.2782500186380759E-02 -1.3653693202987215E-02 -1.4584491603317408E-02
+ -1.5578351628710145E-02 -1.6638867508948073E-02 -1.7769768401839622E-02
+ -1.8974913643090008E-02 -2.0258286020683986E-02 -2.1623990558885336E-02
+ -2.3076612726981142E-02 -2.4621461975614031E-02 -2.6264178242055437E-02
+ -2.8010708815499115E-02 -2.9867319886870514E-02 -3.1840607765747764E-02
+ -3.3937449165057372E-02 -3.6164802221645635E-02 -3.8529845978273379E-02
+ -4.1040030670317348E-02 -4.3703069909850338E-02 -4.6526958758127165E-02
+ -4.9520173140859332E-02 -5.2691580322091161E-02 -5.6050331872167236E-02
+ -5.9605845829938962E-02 -6.3367837292876719E-02 -6.7346323651325535E-02
+ -7.1551532077494165E-02 -7.5993863287404817E-02 -8.0684020287038777E-02
+ -8.5632965192892097E-02 -9.0851728391097328E-02 -9.6351445543906525E-02
+ -1.0214344847289966E-01 -1.0823899090723670E-01 -1.1464926038130382E-01
+ -1.2138549553482952E-01 -1.2845862115269030E-01 -1.3587935545272564E-01
+ -1.4365814217126185E-01 -1.5180482129974568E-01 -1.6032886465223603E-01
+ -1.6923889690410837E-01 -1.7854285420189275E-01 -1.8824763180890644E-01
+ -1.9835906334590228E-01 -2.0888165422216293E-01 -2.1981849180572552E-01
+ -2.3117092720370555E-01 -2.4293854257765859E-01 -2.5511869857807679E-01
+ -2.6770655644431024E-01 -2.8069462447246829E-01 -2.9407258220149446E-01
+ -3.0782707430294326E-01 -3.2194131618078253E-01 -3.3639486055599838E-01
+ -3.5116335476137406E-01 -3.6621818808244111E-01 -3.8152620042388030E-01
+ -3.9704940009655859E-01 -4.1274467857101776E-01 -4.2856352863928276E-01
+ -4.4445176859757662E-01 -4.6034929068340757E-01 -4.7618983218861599E-01
+ -4.9190077312986930E-01 -5.0740296692309172E-01 -5.2261061085272775E-01
+ -5.3743116811737723E-01 -5.5176534373625397E-01 -5.6550711711896884E-01
+ -5.7854384277967075E-01 -5.9075644403592398E-01 -6.0201970676358585E-01
+ -6.1220261292001266E-01 -6.2116884936380301E-01 -6.2877737290422542E-01
+ -6.3488312631278987E-01 -6.3933784762199075E-01 -6.4199104087463177E-01
+ -6.4269103932914085E-01 -6.4128622117814027E-01 -6.3762634980531285E-01
+ -6.3156403809820072E-01 -6.2295633561058350E-01 -6.1166643205111304E-01
+ -5.9756546722625681E-01 -5.8053443551205997E-01 -5.6046617143715949E-01
+ -5.3726740050177313E-01 -5.1086083126603021E-01 -4.8118727444533871E-01
+ -4.4820774930863733E-01 -4.1190556214679203E-01 -3.7228831304336490E-01
+ -3.2938979670329649E-01 -2.8327175775072738E-01 -2.3402545502451760E-01
+ -1.8177298889404525E-01 -1.2666834471568503E-01 -6.8898093527492293E-02
+ -8.6817219007297754E-03  5.3728479086101573E-02  1.1804798343517782E-01
+  1.8396110200077984E-01  2.5112257349163342E-01  3.1915968548509316E-01
+  3.8767492272855986E-01  4.5624912702306436E-01  5.2444515457819474E-01
+  5.9181200100060216E-01  6.5788936937458420E-01  7.2221265582985683E-01
+  7.8431831596395152E-01  8.4374957213792345E-01  9.0006238886466183E-01
+  9.5283162709553737E-01  1.0016572514166131E+00  1.0461704433752002E+00
+  1.0860394524322099E+00  1.1209750135124696E+00  1.1507351603490370E+00
+  1.1751292807746705E+00  1.1940212831973298E+00  1.2073317736247504E+00
+  1.2150391783238237E+00  1.2171797846292414E+00  1.2138467097331651E+00
+  1.2051878433806547E+00  1.1914028419227158E+00  1.1727392772671208E+00
+  1.1494880648104926E+00  1.1219783070584799E+00  1.0905716960510274E+00
+  1.0556566173978639E+00  1.0176420932836869E+00  9.7695169108301250E-01
+  9.3401751176416936E-01  8.8927435675524868E-01  8.4315415703933905E-01
+  7.9608073310592598E-01  7.4846494146412379E-01  7.0070025152935700E-01
+  6.5315878772614300E-01  6.0618786393757618E-01  5.6010703174740339E-01
+  5.1520565902276838E-01  4.7174105098727681E-01  4.2993712110054183E-01
+  3.8998361347978094E-01  3.5203587166443268E-01  3.1621514017768221E-01
+  2.8260937579241263E-01  2.5127453506289527E-01  2.2223629435194991E-01
+  1.9549214908818102E-01  1.7101383120888641E-01  1.4874997830445949E-01
+  1.2862898520359092E-01  1.1056196859889762E-01  9.4445777460167316E-02
+  8.0165985920227445E-02  6.7599810525776211E-02
+===== PHI 4 ===== #phi(r), for phi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00 -1.8296813487854995E-06 -1.8944729182152341E-06
+ -1.9615447921861368E-06 -2.0309762060161292E-06 -2.1028490742116946E-06
+ -2.1772480756341834E-06 -2.2542607409683815E-06 -2.3339775425224348E-06
+ -2.4164919863888013E-06 -2.5019007069895212E-06 -2.5903035640286621E-06
+ -2.6818037418694474E-06 -2.7765078513508430E-06 -2.8745260340528726E-06
+ -2.9759720690153696E-06 -3.0809634819098233E-06 -3.1896216566573151E-06
+ -3.3020719494783990E-06 -3.4184438053557226E-06 -3.5388708768784137E-06
+ -3.6634911454327831E-06 -3.7924470446899611E-06 -3.9258855863344086E-06
+ -4.0639584879630420E-06 -4.2068223030736675E-06 -4.3546385530475628E-06
+ -4.5075738610164483E-06 -4.6658000874877363E-06 -4.8294944675857873E-06
+ -4.9988397497471631E-06 -5.1740243356879760E-06 -5.3552424214416180E-06
+ -5.5426941392379937E-06 -5.7365856999746081E-06 -5.9371295359994527E-06
+ -6.1445444438987991E-06 -6.3590557269499453E-06 -6.5808953368680055E-06
+ -6.8103020144369976E-06 -7.0475214285804929E-06 -7.2928063133827719E-06
+ -7.5464166025307290E-06 -7.8086195605984346E-06 -8.0796899105466623E-06
+ -8.3599099567573503E-06 -8.6495697028660943E-06 -8.9489669635972022E-06
+ -9.2584074697402763E-06 -9.5782049653428096E-06 -9.9086812961198861E-06
+ -1.0250166488008470E-05 -1.0602998814714278E-05 -1.0967524853015058E-05
+ -1.1344099524497345E-05 -1.1733086122311439E-05 -1.2134856321432203E-05
+ -1.2549790170812924E-05 -1.2978276065714566E-05 -1.3420710698382540E-05
+ -1.3877498985129430E-05 -1.4349053967765472E-05 -1.4835796687195984E-05
+ -1.5338156026881032E-05 -1.5856568523725529E-05 -1.6391478143837057E-05
+ -1.6943336020458132E-05 -1.7512600151247158E-05 -1.8099735051950240E-05
+ -1.8705211363375571E-05 -1.9329505408454065E-05 -1.9973098696047022E-05
+ -2.0636477368045297E-05 -2.1320131586194543E-05 -2.2024554854988044E-05
+ -2.2750243276882957E-05 -2.3497694736034372E-05 -2.4267408006699413E-05
+ -2.5059881782448249E-05 -2.5875613622337325E-05 -2.6715098810255497E-05
+ -2.7578829123756884E-05 -2.8467291508847121E-05 -2.9380966657411655E-05
+ -3.0320327484262348E-05 -3.1285837501158752E-05 -3.2277949085633071E-05
+ -3.3297101643039149E-05 -3.4343719660963756E-05 -3.5418210656011507E-05
+ -3.6520963014015112E-05 -3.7652343725966348E-05 -3.8812696023426117E-05
+ -4.0002336918896754E-05 -4.1221554658654608E-05 -4.2470606097887826E-05
+ -4.3749714010711732E-05 -4.5059064350785005E-05 -4.6398803481890395E-05
+ -4.7769035402029862E-05 -4.9169818989391742E-05 -5.0601165304055030E-05
+ -5.2063034985597135E-05 -5.3555335793959341E-05 -5.5077920349122788E-05
+ -5.6630584134474411E-05 -5.8213063839344184E-05 -5.9825036128229237E-05
+ -6.1466116937865001E-05 -6.3135861418757802E-05 -6.4833764655278990E-05
+ -6.6559263318186114E-05 -6.8311738425761730E-05 -7.0090519414952714E-05
+ -7.1894889752301377E-05 -7.3724094346471608E-05 -7.5577349060220247E-05
+ -7.7453852660228683E-05 -7.9352801588834760E-05 -8.1273407992985986E-05
+ -8.3214921503349342E-05 -8.5176655321204947E-05 -8.7158017243357656E-05
+ -8.9158546336754865E-05 -9.1177956065835249E-05 -9.3216184778013931E-05
+ -9.5273454567423193E-05 -9.7350339665513362E-05 -9.9447845650977641E-05
+ -1.0156750093248836E-04 -1.0371146213790508E-04 -1.0588263524515634E-04
+ -1.0808481451538078E-04 -1.1032284154088300E-04 -1.1260278700208434E-04
+ -1.1493215804233697E-04 -1.1732013452102295E-04 -1.1977783779800130E-04
+ -1.2231863614090992E-04 -1.2495849133631275E-04 -1.2771635163203845E-04
+ -1.3061459674777812E-04 -1.3367954137132439E-04 -1.3694200431677595E-04
+ -1.4043795136755476E-04 -1.4420922077113809E-04 -1.4830434140507195E-04
+ -1.5277945480742801E-04 -1.5769935357310157E-04 -1.6313865007547455E-04
+ -1.6918309109794261E-04 -1.7593103577050087E-04 -1.8349511622398263E-04
+ -1.9200410262198688E-04 -2.0160499673396430E-04 -2.1244993104624249E-04
+ -2.2464213757723871E-04 -2.3827297389208708E-04 -2.5343728324574367E-04
+ -2.7023321314343594E-04 -2.8876196947861366E-04 -3.0912749589696691E-04
+ -3.3143606654606944E-04 -3.5579577879700725E-04 -3.8231593075779629E-04
+ -4.1110626641570981E-04 -4.4227606902138184E-04 -4.7593308083338816E-04
+ -5.1218222454634151E-04 -5.5112409859310336E-04 -5.9285321500329626E-04
+ -6.3745594457212341E-04 -6.8500812969681554E-04 -7.3557232031849990E-04
+ -7.8919477275336152E-04 -8.4595891578971853E-04 -9.0607975861577844E-04
+ -9.6981090538226285E-04 -1.0374288372711237E-03 -1.1092351878074496E-03
+ -1.1855592556676820E-03 -1.2667607803847540E-03 -1.3532330091035902E-03
+ -1.4454060855938328E-03 -1.5437507961137678E-03 -1.6487827104768118E-03
+ -1.7610603961142615E-03 -1.8810923011572812E-03 -2.0093375228350287E-03
+ -2.1462724753175690E-03 -2.2923926182748257E-03 -2.4482120396829743E-03
+ -2.6142628063749668E-03 -2.7910940430262016E-03 -2.9792717711763011E-03
+ -3.1794282812398567E-03 -3.3922957025253587E-03 -3.6186517854026579E-03
+ -3.8593167237906713E-03 -4.1151547588413190E-03 -4.3870757382494883E-03
+ -4.6760282933065583E-03 -4.9829724800313007E-03 -5.3088989920443705E-03
+ -5.6548361029283454E-03 -6.0218486164157550E-03 -6.4110403936653163E-03
+ -6.8235819132436721E-03 -7.2606979579288482E-03 -7.7236528912635275E-03
+ -8.2137482515976731E-03 -8.7323270696508838E-03 -9.2807746834878552E-03
+ -9.8605060179391395E-03 -1.0472960675254871E-02 -1.1119620833603355E-02
+ -1.1802005409360735E-02 -1.2521643837060580E-02 -1.3280081341072574E-02
+ -1.4078891669319724E-02 -1.4919639419504829E-02 -1.5803881897127385E-02
+ -1.6733185550553722E-02 -1.7709075878307539E-02 -1.8733052519180393E-02
+ -1.9806580217863176E-02 -2.0931043772686422E-02 -2.2107780897318047E-02
+ -2.3338016645139840E-02 -2.4622885710730277E-02 -2.5963384420179432E-02
+ -2.7360368396589178E-02 -2.8814516481553889E-02 -3.0326318985075387E-02
+ -3.1896034626631924E-02 -3.3523686746951380E-02 -3.5209001914882340E-02
+ -3.6951413785246946E-02 -3.8750001700177221E-02 -4.0603467515734015E-02
+ -4.2510108286372451E-02 -4.4467763224741969E-02 -4.6473782803524231E-02
+ -4.8524996612645477E-02 -5.0617666229655973E-02 -5.2747446546124205E-02
+ -5.4909348376372472E-02 -5.7097700677412815E-02 -5.9306113250329959E-02
+ -6.1527440266817376E-02 -6.3753747083877460E-02 -6.5976280101768689E-02
+ -6.8185440161897759E-02 -7.0370760324294707E-02 -7.2520888903522249E-02
+ -7.4623579307556698E-02 -7.6665686928749074E-02 -7.8633173403320933E-02
+ -8.0511119719954422E-02 -8.2283751431618535E-02 -8.3934476806945033E-02
+ -8.5445929745241705E-02 -8.6800035482655205E-02 -8.7978083022053663E-02
+ -8.8960816767422235E-02 -8.9728539540989541E-02 -9.0261235795185649E-02
+ -9.0538705708719538E-02 -9.0540717864933021E-02 -9.0247176553473613E-02
+ -8.9638303378780745E-02 -8.8694832732601370E-02 -8.7398219970573093E-02
+ -8.5730860689339480E-02 -8.3676319235602620E-02 -8.1219564400505595E-02
+ -7.8347209921181798E-02 -7.5047756334695181E-02 -7.1311832245020482E-02
+ -6.7132429403074276E-02 -6.2505129707744120E-02 -5.7428318212970647E-02
+ -5.1903377764562698E-02 -4.5934860240444519E-02 -3.9530628705858002E-02
+ -3.2701964872094549E-02 -2.5463636263897142E-02 -1.7833916064638265E-02
+ -9.8345528307442597E-03 -1.4906818894038735E-03  7.1693227078072769E-03
+  1.6114060045154192E-02  2.5309378709367728E-02  3.4718717332351622E-02
+  4.4303506999008077E-02  5.4023631314345261E-02  6.3837939891903894E-02
+  7.3704808905572808E-02  8.3582743021521091E-02  9.3431013045691319E-02
+  1.0321032260794874E-01  1.1288349718093434E-01  1.2241618520193698E-01
+  1.3177755939147459E-01  1.4094100219643446E-01  1.4988475690445577E-01
+  1.5859252351070999E-01  1.6705397813534026E-01  1.7526519496620219E-01
+  1.8322895182684837E-01  1.9095490337358353E-01  1.9845960975029214E-01
+  2.0576641298244019E-01  2.1290515817127700E-01  2.1991176130685261E-01
+  2.2682763026941438E-01  2.3369894984218653E-01  2.4057584529313872E-01
+  2.4751144227603844E-01  2.5456084314523314E-01  2.6178004148403050E-01
+  2.6922479760045270E-01  2.7694949808534192E-01  2.8500602217084708E-01
+  2.9344263690132710E-01  3.0230294179215017E-01  3.1162488203337763E-01
+  3.2143984722611757E-01  3.3177187032673544E-01  3.4263693878368395E-01
+  3.5404242699613031E-01  3.6598665613600129E-01  3.7845858427437656E-01
+  3.9143762674764770E-01  4.0489360402218055E-01  4.1878681218763508E-01
+  4.3306820984924238E-01  4.4767971472724832E-01  4.6255460372134438E-01
+  4.7761801137171522E-01  4.9278752319085212E-01  5.0797386172563130E-01
+  5.2308166391493371E-01  5.3801034788310553E-01  5.5265506558574473E-01
+  5.6690773482757784E-01  5.8065814054636933E-01  5.9379509151497434E-01
+  6.0620761540788204E-01  6.1778617303164796E-01
+===== PHI 5 ===== #phi(r), for phi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  6.1713451086991819E-08  6.3893064001270863E-08
+  6.6148969184970700E-08  6.8483787062224114E-08  7.0900224404386458E-08
+  7.3401076904055901E-08  7.5989231805011891E-08  7.8667670587472400E-08
+  8.1439471708026801E-08  8.4307813393212414E-08  8.7275976485605166E-08
+  9.0347347340950570E-08  9.3525420774644744E-08  9.6813803055518625E-08
+  1.0021621494456433E-07  1.0373649477590267E-07  1.0737860157686752E-07
+  1.1114661822363196E-07  1.1504475462844949E-07  1.1907735095389920E-07
+  1.2324888084919067E-07  1.2756395470278769E-07  1.3202732290515926E-07
+  1.3664387911464625E-07  1.4141866351876019E-07  1.4635686608241533E-07
+  1.5146382977373985E-07  1.5674505375716283E-07  1.6220619654253002E-07
+  1.6785307907787574E-07  1.7369168777233716E-07  1.7972817743455489E-07
+  1.8596887411039244E-07  1.9242027780260593E-07  1.9908906505340375E-07
+  2.0598209136932443E-07  2.1310639346602419E-07  2.2046919130882831E-07
+  2.2807788992276527E-07  2.3594008094384530E-07  2.4406354388092021E-07
+  2.5245624705520031E-07  2.6112634818185511E-07  2.7008219455540772E-07
+  2.7933232279775268E-07  2.8888545812452409E-07  2.9875051308232949E-07
+  3.0893658570579419E-07  3.1945295703982669E-07  3.3030908796851862E-07
+  3.4151461528807152E-07  3.5307934695680020E-07  3.6501325645067046E-07
+  3.7732647614807849E-07  3.9002928966253357E-07  4.0313212303657690E-07
+  4.1664553470476372E-07  4.3058020412775335E-07  4.4494691899348443E-07
+  4.5975656087510896E-07  4.7502008922888009E-07  4.9074852360835109E-07
+  5.0695292396428664E-07  5.2364436889250778E-07  5.4083393168445887E-07
+  5.5853265402779063E-07  5.7675151719656535E-07  5.9550141056296275E-07
+  6.1479309725456831E-07  6.3463717677358259E-07  6.5504404438663314E-07
+  6.7602384708643534E-07  6.9758643591924677E-07  7.1974131446544441E-07
+  7.4249758325410089E-07  7.6586387988697510E-07  7.8984831464260384E-07
+  8.1445840132749700E-07  8.3970098313917858E-07  8.6558215330502882E-07
+  8.9210717026213009E-07  9.1928036714663990E-07  9.4710505536749734E-07
+  9.7558342204834698E-07  1.0047164211346753E-06  1.0345036579802340E-06
+  1.0649432672491468E-06  1.0960317839979344E-06  1.1277640078363718E-06
+  1.1601328601082054E-06  1.1931292340838389E-06  1.2267418382179945E-06
+  1.2609570325979145E-06  1.2957586587931954E-06  1.3311278634188114E-06
+  1.3670429158404070E-06  1.4034790205875625E-06  1.4404081251994527E-06
+  1.4777987244106641E-06  1.5156156617964798E-06  1.5538199302401420E-06
+  1.5923684728638700E-06  1.6312139863849797E-06  1.6703047292239833E-06
+  1.7095843371084917E-06  1.7489916493918169E-06  1.7884605498456267E-06
+  1.8279198263000473E-06  1.8672930542013494E-06  1.9064985099470852E-06
+  1.9454491207526755E-06  1.9840524588148202E-06  2.0222107886800413E-06
+  2.0598211780170827E-06  2.0967756834478500E-06  2.1329616247327660E-06
+  2.1682619624554284E-06  2.2025557964329804E-06  2.2357190044205090E-06
+  2.2676250433110987E-06  2.2981459379924348E-06  2.3271534863447970E-06
+  2.3545207125968171E-06  2.3801236054427258E-06  2.4038431820213244E-06
+  2.4255679241225468E-06  2.4451966388886127E-06  2.4626418028876615E-06
+  2.4778334558412517E-06  2.4907237185751180E-06  2.5012920190379560E-06
+  2.5095511206101710E-06  2.5155540585307260E-06  2.5194021032476077E-06
+  2.5212538840039314E-06  2.5213358221834106E-06  2.5199540420518269E-06
+  2.5175079467634899E-06  2.5145056700964248E-06  2.5115816396076595E-06
+  2.5095165150615104E-06  2.5092597974143046E-06  2.5119554387114748E-06
+  2.5189708223823085E-06  2.5319295270658398E-06  2.5527483357820950E-06
+  2.5836790065480132E-06  2.6273553810629175E-06  2.6868464755620572E-06
+  2.7657162731456821E-06  2.8680910207110564E-06  2.9987349270197549E-06
+  3.1631352625059362E-06  3.3675979773777609E-06  3.6188190748356335E-06
+  3.9220392269304484E-06  4.2823610930447514E-06  4.7053190451405330E-06
+  5.1969142530226455E-06  5.7636526198568667E-06  6.4125858083073252E-06
+  7.1513556150139154E-06  7.9882419733971726E-06  8.9322148890503052E-06
+  9.9929906384447956E-06  1.1181092590543805E-05  1.2507917042413990E-05
+  1.3985804494301708E-05  1.5628116827166261E-05  1.7449320886644809E-05
+  1.9465079022190136E-05  2.1692347179039520E-05  2.4149481194139160E-05
+  2.6856357850205206E-05  2.9836258866079933E-05  3.3119042650695285E-05
+  3.6738577501301350E-05  4.0732587416922147E-05  4.5143089572497068E-05
+  5.0016881098886543E-05  5.5406080694405630E-05  6.1368731210289162E-05
+  6.7969470037875510E-05  7.5280274886951889E-05  8.3381293391107856E-05
+  9.2361482223998463E-05  1.0231525736786958E-04  1.1334342036268024E-04
+  1.2555712342204954E-04  1.3907905303357470E-04  1.5404464363901501E-04
+  1.7060342083118215E-04  1.8892048804538685E-04  2.0917817133523668E-04
+  2.3157779818128377E-04  2.5634168452622920E-04  2.8371541191873342E-04
+  3.1397030088615269E-04  3.4740614553572131E-04  3.8435424221656695E-04
+  4.2517912881763709E-04  4.7027671432807878E-04  5.2008187721333803E-04
+  5.7507415407761109E-04  6.3578240523805697E-04  7.0278906678096877E-04
+  7.7672923306489549E-04  8.5829910139885890E-04  9.4826545540210524E-04
+  1.0474728132785201E-03  1.1568440153986179E-03  1.2773842337515627E-03
+  1.4101982449373851E-03  1.5565005694768365E-03  1.7176140157801100E-03
+  1.8949808259082850E-03  2.0901847144977545E-03  2.3049559428023900E-03
+  2.5411723410889019E-03  2.8008905499403995E-03  3.0863547367800423E-03
+  3.3999973400754089E-03  3.7444776745788628E-03  4.1226839752804782E-03
+  4.5377494751538058E-03  4.9930893186568726E-03  5.4923937572598190E-03
+  6.0396769153933782E-03  6.6392765755740281E-03  7.2958933446597681E-03
+  8.0146047069644608E-03  8.8008976331419159E-03  9.6606880243796048E-03
+  1.0600357001136625E-02  1.1626765827465196E-02  1.2747301676108245E-02
+  1.3969887767654492E-02  1.5303028205350361E-02  1.6755831323795215E-02
+  1.8338034763704696E-02  2.0060042825038572E-02  2.1932950782641382E-02
+  2.3968568557400583E-02  2.6179450174337170E-02  2.8578916607601548E-02
+  3.1181075508338662E-02  3.4000838254016931E-02  3.7053933419265134E-02
+  4.0356915984896963E-02  4.3927170606222268E-02  4.7782908538731496E-02
+  5.1943157405687883E-02  5.6427742804093801E-02  6.1257260711107410E-02
+  6.6453039393874508E-02  7.2037090060005887E-02  7.8032045377358597E-02
+  8.4461084517280349E-02  9.1347842979227517E-02  9.8716306489464792E-02
+  1.0659069021186089E-01  1.1499529803664325E-01  1.2395436498207876E-01
+  1.3349187982802149E-01  1.4363138792825425E-01  1.5439577379139244E-01
+  1.6580702265844174E-01  1.7788596098340820E-01  1.9065197605992740E-01
+  2.0412271468850471E-01  2.1831376141225536E-01  2.3323829731843057E-01
+  2.4890674075087141E-01  2.6532637165233924E-01  2.8250094149768867E-01
+  3.0043027210781292E-01  3.1910984881582172E-01  3.3853040779406146E-01
+  3.5867753018073711E-01  3.7953124258260934E-01  4.0106563621474856E-01
+  4.2324851160896310E-01  4.4604105821276452E-01  4.6939757944142207E-01
+  4.9326527353731475E-01  5.1758408044505821E-01  5.4228660675733831E-01
+  5.6729813333247980E-01  5.9253671786211248E-01  6.1791339240723131E-01
+  6.4333246015536460E-01  6.6869188942883340E-01  6.9388380192000187E-01
+  7.1879505107271646E-01  7.4330788749003052E-01  7.6730071361487839E-01
+  7.9064893328792574E-01  8.1322590849342336E-01  8.3490403853138095E-01
+  8.5555597382664250E-01  8.7505596968841592E-01  8.9328136966973459E-01
+  9.1011419339122068E-01  9.2544278680068803E-01  9.3916348161032681E-01
+  9.5118220350832572E-01  9.6141596837549415E-01  9.6979420913151260E-01
+  9.7625988387697826E-01  9.8077032621941629E-01  9.8329781079527667E-01
+  9.8382981975420480E-01  9.8236900903165125E-01  9.7893288525698863E-01
+  9.7355321547408247E-01  9.6627520102610354E-01  9.5715645406510430E-01
+  9.4626582010249960E-01  9.3368209209208475E-01  9.1949266137958630E-01
+  9.0379214830717658E-01  8.8668105089386839E-01  8.6826444385501511E-01
+  8.4865075345155394E-01  8.2795062598900715E-01  8.0627590046677422E-01
+  7.8373868881706166E-01  7.6045056140542855E-01  7.3652182982370418E-01
+  7.1206091769842450E-01  6.8717380600944100E-01  6.6196354119017942E-01
+  6.3652979488559680E-01  6.1096846693406925E-01  5.8537132648760848E-01
+  5.5982568991598081E-01  5.3441413764254575E-01  5.0921427479706916E-01
+  4.8429854208207823E-01  4.5973408318493564E-01  4.3558267341598772E-01
+  4.1190071123220484E-01  3.8873927048235940E-01  3.6614420727156477E-01
+  3.4415631201980479E-01  3.2281149513319374E-01  3.0214099399256827E-01
+  2.8217158964992328E-01  2.6292582341164705E-01
+===== TPHI 1 ===== #tphi(r), for tphi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  2.4083524265085625E-05  2.4941372586996643E-05
+  2.5829777230840207E-05  2.6749826604953103E-05  2.7702647886535606E-05
+  2.8689408402592448E-05  2.9711317060063026E-05  3.0769625826892739E-05
+  3.1865631265860149E-05  3.3000676123039103E-05  3.4176150972841860E-05
+  3.5393495921658778E-05  3.6654202372181728E-05  3.7959814850572773E-05
+  3.9311932898716763E-05  4.0712213033876129E-05  4.2162370778148758E-05
+  4.3664182760215403E-05  4.5219488891951535E-05  4.6830194622570525E-05
+  4.8498273273059640E-05  5.0225768453769077E-05  5.2014796568115939E-05
+  5.3867549405470694E-05  5.5786296826402735E-05  5.7773389543575006E-05
+  5.9831262001694839E-05  6.1962435360049281E-05  6.4169520581279339E-05
+  6.6455221630177047E-05  6.8822338786424911E-05  7.1273772075336139E-05
+  7.3812524820799033E-05  7.6441707324778713E-05  7.9164540677883964E-05
+  8.1984360705668249E-05  8.4904622055499557E-05  8.7928902429006457E-05
+  9.1060906965285981E-05  9.4304472780243567E-05  9.7663573667626643E-05
+  1.0114232496751159E-04  1.0474498860820922E-04  1.0847597832776565E-04
+  1.1233986508145659E-04  1.1634138264190005E-04  1.2048543339864864E-04
+  1.2477709436436782E-04  1.2922162339495800E-04  1.3382446563124311E-04
+  1.3859126017011622E-04  1.4352784697331712E-04  1.4864027402230657E-04
+  1.5393480472800330E-04  1.5941792560446229E-04  1.6509635421589711E-04
+  1.7097704740678181E-04  1.7706720982511861E-04  1.8337430274931142E-04
+  1.8990605322946285E-04  1.9667046355429369E-04  2.0367582105528431E-04
+  2.1093070826005064E-04  2.1844401340739489E-04  2.2622494133691512E-04
+  2.3428302476651518E-04  2.4262813597163347E-04  2.5127049888050082E-04
+  2.6022070160024548E-04  2.6948970938919504E-04  2.7908887809126884E-04
+  2.8902996804891848E-04  2.9932515851166915E-04  3.0998706255790911E-04
+  3.2102874254821579E-04  3.3246372612914706E-04  3.4430602280711097E-04
+  3.5657014111261862E-04  3.6927110637594723E-04  3.8242447913599897E-04
+  3.9604637420490415E-04  4.1015348041172924E-04  4.2476308104947978E-04
+  4.3989307505044954E-04  4.5556199891585590E-04  4.7178904942663435E-04
+  4.8859410716321208E-04  5.0599776086307372E-04  5.2402133264596573E-04
+  5.4268690413763533E-04  5.6201734352411264E-04  5.8203633356967424E-04
+  6.0276840063281452E-04  6.2423894471576443E-04  6.4647427058436857E-04
+  6.6950161999644023E-04  6.9334920507806933E-04  7.1804624288876028E-04
+  7.4362299121773863E-04  7.7011078565526585E-04  7.9754207798435795E-04
+  8.2595047593992830E-04  8.5537078438403824E-04  8.8583904794767082E-04
+  9.1739259519124086E-04  9.5007008433790495E-04  9.8391155063565889E-04
+  1.0189584554061936E-03  1.0552537368405507E-03  1.0928418626037436E-03
+  1.1317688843127094E-03  1.1720824939542606E-03  1.2138320823120578E-03
+  1.2570687994740649E-03  1.3018456174945085E-03  1.3482173952869582E-03
+  1.3962409458278726E-03  1.4459751057527687E-03  1.4974808074300716E-03
+  1.5508211536007111E-03  1.6060614946746608E-03  1.6632695087788027E-03
+  1.7225152846538797E-03  1.7838714075017077E-03  1.8474130478874080E-03
+  1.9132180538051025E-03  1.9813670460193454E-03  2.0519435167984769E-03
+  2.1250339321602185E-03  2.2007278377540124E-03  2.2791179685089794E-03
+  2.3603003621808860E-03  2.4443744769361759E-03  2.5314433131159429E-03
+  2.6216135393276616E-03  2.7149956230177112E-03  2.8117039656829659E-03
+  2.9118570428852525E-03  3.0155775492381183E-03  3.1229925485412283E-03
+  3.2342336292436784E-03  3.3494370654238333E-03  3.4687439834795975E-03
+  3.5923005347297558E-03  3.7202580741337314E-03  3.8527733453442227E-03
+  3.9900086723143663E-03  4.1321321576884770E-03  4.2793178882131848E-03
+  4.4317461474135400E-03  4.5896036357868019E-03  4.7530836987749450E-03
+  4.9223865627854146E-03  5.0977195795383528E-03  5.2792974846527820E-03
+  5.4673426801491428E-03  5.6620854931308893E-03  5.8637644520153657E-03
+  6.0726265784244362E-03  6.2889276894516214E-03  6.5129327106736102E-03
+  6.7449160002866987E-03  6.9851616847622765E-03  7.2339640064292198E-03
+  7.4916276834053660E-03  7.7584682823150361E-03  8.0348126042448162E-03
+  8.3209990844056898E-03  8.6173782059858674E-03  8.9243129286955877E-03
+  9.2421791325225967E-03  9.5713660772350356E-03  9.9122768781870711E-03
+  1.0265328998933241E-02  1.0630954740710453E-02  1.1009601734996773E-02
+  1.1401733522367098E-02  1.1807830122523150E-02  1.2228388617591006E-02
+  1.2663923755777863E-02  1.3114968576066212E-02  1.3582075054642572E-02
+  1.4065814773776959E-02  1.4566779613888137E-02  1.5085582469549011E-02
+  1.5622857992560494E-02  1.6179263394511825E-02  1.6755479241106513E-02
+  1.7352210249461115E-02  1.7970186137669812E-02  1.8610162504282719E-02
+  1.9272921737895795E-02  1.9959273957791370E-02  2.0670057986218324E-02
+  2.1406142336587768E-02  2.2168426240902685E-02  2.2957840742027290E-02
+  2.3775349804307479E-02  2.4621951459367134E-02  2.5498678989739336E-02
+  2.6406602155225167E-02  2.7346828468649026E-02  2.8320504490741607E-02
+  2.9328817172556587E-02  3.0372995244399056E-02  3.1454310647927232E-02
+  3.2574080008184771E-02  3.3733666159123377E-02  3.4934479716172709E-02
+  3.6177980693880958E-02  3.7465680174223845E-02  3.8799142023026097E-02
+  4.0179984651879809E-02  4.1609882832577827E-02  4.3090569562602321E-02
+  4.4623837980894324E-02  4.6211543334029687E-02  4.7855604994688876E-02
+  4.9558008531153969E-02  5.1320807822198201E-02  5.3146127224322333E-02
+  5.5036163787996813E-02  5.6993189514643716E-02  5.9019553664130073E-02
+  6.1117685101522948E-02  6.3290094679312695E-02  6.5539377663839202E-02
+  6.7868216181287577E-02  7.0279381701758542E-02  7.2775737533836635E-02
+  7.5360241340846498E-02  7.8035947657059235E-02  8.0806010406864998E-02
+  8.3673685404114823E-02  8.6642332836268959E-02  8.9715419697732904E-02
+  9.2896522185671654E-02  9.6189328010980277E-02  9.9597638628187199E-02
+  1.0312537135540599E-01  1.0677656134988639E-01  1.1055536342646018E-01
+  1.1446605368258977E-01  1.1851303088790033E-01  1.2270081760749285E-01
+  1.2703406101343012E-01  1.3151753333454866E-01  1.3615613188998574E-01
+  1.4095487864513612E-01  1.4591891922347097E-01  1.5105352129846528E-01
+  1.5636407228168747E-01  1.6185607621402123E-01  1.6753514975683628E-01
+  1.7340701716973717E-01  1.7947750414778665E-01  1.8575253037694131E-01
+  1.9223810065302616E-01  1.9894029439879790E-01  2.0586525339385484E-01
+  2.1301916748453917E-01  2.2040825809488315E-01  2.2803875923831823E-01
+  2.3591689580029063E-01  2.4404885875239793E-01  2.5244077702305323E-01
+  2.6109868560981658E-01  2.7002848959357578E-01  2.7923592361793542E-01
+  2.8872650637687253E-01  2.9850548962268492E-01  3.0857780116829808E-01
+  3.1894798131816726E-01  3.2962011212168896E-01  3.4059773879879035E-01
+  3.5188378266051695E-01  3.6348044483720238E-01  3.7538909997874004E-01
+  3.8761017927538827E-01  4.0014304187437610E-01  4.1298583396495431E-01
+  4.2613533469207071E-01  4.3958678809770690E-01  4.5333372033472813E-01
+  4.6736774144288523E-01  4.8167833105684144E-01  4.9625260761049872E-01
+  5.1107508058369844E-01  5.2612738583796825E-01  5.4138800407090359E-01
+  5.5683196298738757E-01  5.7243052411822415E-01  5.8815085578957749E-01
+  6.0395569438328589E-01  6.1980299676961037E-01  6.3564558782174430E-01
+  6.5143080787915764E-01  6.6710016634514402E-01  6.8258900908194042E-01
+  6.9782620879549728E-01  7.1273388966204643E-01  7.2722719922047230E-01
+  7.4121414307087263E-01  7.5459550010897769E-01  7.6726483871702167E-01
+  7.7910865666712192E-01  7.9000667026861204E-01  7.9983228034376730E-01
+  8.0845324465289892E-01  8.1573258775739288E-01  8.2152977954957729E-01
+  8.2570221305236402E-01  8.2810700942277371E-01  8.2860317370323910E-01
+  8.2705411751022251E-01  8.2333055467555738E-01  8.1731376200757566E-01
+  8.0889917945624090E-01  7.9800030203479211E-01  7.8455278967414788E-01
+  7.6851869131870265E-01  7.4989064686821272E-01  7.2869589663766987E-01
+  7.0499989502045857E-01  6.7890929617512230E-01  6.5057405855745087E-01
+  6.2018840641385398E-01  5.8799039474079129E-01  5.5425985402700417E-01
+  5.1931454619091788E-01  4.8350444508420137E-01  4.4720416321923384E-01
+  4.1080367656213440E-01  3.7469764324890453E-01  3.3927375749907340E-01
+  3.0490071155700660E-01  2.7191643878444344E-01  2.4061736337423814E-01
+  2.1124937336579536E-01  1.8400115623776808E-01  1.5900039141566102E-01
+  1.3631309093805433E-01  1.1594613565864133E-01  9.7852791252859034E-02
+  8.1940727839677721E-02  6.8081826785480776E-02  5.6122848895829067E-02
+  4.5895863891576093E-02  3.7227203042303959E-02
+===== TPHI 2 ===== #tphi(r), for tphi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00 -9.4739533889106639E-06 -9.8114130185532127E-06
+ -1.0160892874135572E-05 -1.0522821113486131E-05 -1.0897641145353885E-05
+ -1.1285812172646307E-05 -1.1687809755017581E-05 -1.2104126391496359E-05
+ -1.2535272123866951E-05 -1.2981775161543166E-05 -1.3444182528700395E-05
+ -1.3923060734458841E-05 -1.4418996466938916E-05 -1.4932597312039254E-05
+ -1.5464492497817945E-05 -1.6015333665388984E-05 -1.6585795667278481E-05
+ -1.7176577394218794E-05 -1.7788402631393527E-05 -1.8422020945182533E-05
+ -1.9078208601493341E-05 -1.9757769516804198E-05 -2.0461536243083916E-05
+ -2.1190370987795343E-05 -2.1945166670232121E-05 -2.2726848015483043E-05
+ -2.3536372687364347E-05 -2.4374732461708081E-05 -2.5242954441444098E-05
+ -2.6142102314964374E-05 -2.7073277659311656E-05 -2.8037621289788933E-05
+ -2.9036314657643526E-05 -3.0070581297538294E-05 -3.1141688326583386E-05
+ -3.2250947996765423E-05 -3.3399719302676073E-05 -3.4589409646510151E-05
+ -3.5821476562373089E-05 -3.7097429502010781E-05 -3.8418831684149694E-05
+ -3.9787302009713188E-05 -4.1204517045261017E-05 -4.2672213077081913E-05
+ -4.4192188238456648E-05 -4.5766304712697656E-05 -4.7396491014664954E-05
+ -4.9084744353553858E-05 -5.0833133079849562E-05 -5.2643799219447293E-05
+ -5.4518961098042598E-05 -5.6460916059008005E-05 -5.8472043278086320E-05
+ -6.0554806678349326E-05 -6.2711757948993936E-05 -6.4945539671674911E-05
+ -6.7258888558204797E-05 -6.9654638803588878E-05 -7.2135725558503306E-05
+ -7.4705188525471910E-05 -7.7366175683148277E-05 -8.0121947143266676E-05
+ -8.2975879144987845E-05 -8.5931468191534913E-05 -8.8992335334187655E-05
+ -9.2162230608885113E-05 -9.5445037630872964E-05 -9.8844778353026201E-05
+ -1.0236561799367701E-04 -1.0601187013998750E-04 -1.0978800203312040E-04
+ -1.1369864004168329E-04 -1.1774857533015495E-04 -1.2194276972923846E-04
+ -1.2628636181533521E-04 -1.3078467320658857E-04 -1.3544321508321289E-04
+ -1.4026769494009735E-04 -1.4526402357995763E-04 -1.5043832235560643E-04
+ -1.5579693067021468E-04 -1.6134641374475437E-04 -1.6709357066214004E-04
+ -1.7304544269792553E-04 -1.7920932194776071E-04 -1.8559276026218136E-04
+ -1.9220357849967688E-04 -1.9904987610937130E-04 -2.0614004105505958E-04
+ -2.1348276009275347E-04 -2.2108702941432906E-04 -2.2896216567031257E-04
+ -2.3711781738530591E-04 -2.4556397678003448E-04 -2.5431099201449436E-04
+ -2.6336957986719474E-04 -2.7275083886602058E-04 -2.8246626288679365E-04
+ -2.9252775523618311E-04 -3.0294764323620624E-04 -3.1373869332817085E-04
+ -3.2491412671454986E-04 -3.3648763555792910E-04 -3.4847339975685102E-04
+ -3.6088610431908163E-04 -3.7374095735355235E-04 -3.8705370870298480E-04
+ -4.0084066923998257E-04 -4.1511873085018497E-04 -4.2990538712691062E-04
+ -4.4521875480257986E-04 -4.6107759594310384E-04 -4.7750134093235160E-04
+ -4.9451011227475935E-04 -5.1212474924514171E-04 -5.3036683341578625E-04
+ -5.4925871509196910E-04 -5.6882354068813000E-04 -5.8908528107807286E-04
+ -6.1006876095373228E-04 -6.3179968922825688E-04 -6.5430469052040537E-04
+ -6.7761133775855816E-04 -7.0174818594397048E-04 -7.2674480711427936E-04
+ -7.5263182654970620E-04 -7.7944096026586753E-04 -8.0720505383861799E-04
+ -8.3595812260794282E-04 -8.6573539330951654E-04 -8.9657334718422322E-04
+ -9.2850976461766269E-04 -9.6158377136344253E-04 -9.9583588640588883E-04
+ -1.0313080715196904E-03 -1.0680437825859557E-03 -1.1060880227261418E-03
+ -1.1454873973173905E-03 -1.1862901709549178E-03 -1.2285463264292910E-03
+ -1.2723076257886432E-03 -1.3176276735582086E-03 -1.3645619821918754E-03
+ -1.4131680398329000E-03 -1.4635053804633782E-03 -1.5156356565246092E-03
+ -1.5696227140930693E-03 -1.6255326706993329E-03 -1.6834339958800000E-03
+ -1.7433975945553896E-03 -1.8054968933285519E-03 -1.8698079298039741E-03
+ -1.9364094450272046E-03 -2.0053829791494750E-03 -2.0768129751535282E-03
+ -2.1507868986373837E-03 -2.2273953333782548E-03 -2.3067320873078859E-03
+ -2.3888943071560900E-03 -2.4739825971605944E-03 -2.5621011419865230E-03
+ -2.6533578340037045E-03 -2.7478644050751870E-03 -2.8457365630156087E-03
+ -2.9470941328835210E-03 -3.0520612032774114E-03 -3.1607662778109433E-03
+ -3.2733424319489933E-03 -3.3899274753921905E-03 -3.5106641202040439E-03
+ -3.6357001548813564E-03 -3.7651886245753420E-03 -3.8992880176778543E-03
+ -4.0381624589365950E-03 -4.1819818920640550E-03 -4.3309222567797520E-03
+ -4.4851657299587394E-03 -4.6449009506158035E-03 -4.8103232469877133E-03
+ -4.9816348713529459E-03 -5.1590452428249643E-03 -5.3427711983592167E-03
+ -5.5330372522175899E-03 -5.7300758641373557E-03 -5.9341277164543698E-03
+ -6.1454420024129120E-03 -6.3642767525064195E-03 -6.5908991414836736E-03
+ -6.8255857850011616E-03 -7.0686230669086310E-03 -7.3203074779003190E-03
+ -7.5809459652073511E-03 -7.8508562936121969E-03 -8.1303674177540305E-03
+ -8.4198198519659061E-03 -8.7195660566755599E-03 -9.0299708623035237E-03
+ -9.3514118909856780E-03 -9.6842799896324234E-03 -1.0028979675909724E-02
+ -1.0385929600588881E-02 -1.0755563031183850E-02 -1.1138328330657884E-02
+ -1.1534689454376782E-02 -1.1945126463672845E-02 -1.2370136052411936E-02
+ -1.2810232083040428E-02 -1.3265946142553950E-02 -1.3737828112138049E-02
+ -1.4226446747921281E-02 -1.4732390276627613E-02 -1.5256267002914860E-02
+ -1.5798705925101408E-02 -1.6360357364280560E-02 -1.6941893604555749E-02
+ -1.7544009542375262E-02 -1.8167423343912581E-02 -1.8812877111151489E-02
+ -1.9481137554215263E-02 -2.0172996663497179E-02 -2.0889272386731463E-02
+ -2.1630809306615217E-02 -2.2398479309947338E-02 -2.3193182256101782E-02
+ -2.4015846633014332E-02 -2.4867430195810756E-02 -2.5748920594876032E-02
+ -2.6661335969058966E-02 -2.7605725519945213E-02 -2.8583170040173980E-02
+ -2.9594782404945681E-02 -3.0641708005192270E-02 -3.1725125124009407E-02
+ -3.2846245233928560E-02 -3.4006313218256957E-02 -3.5206607482248770E-02
+ -3.6448439965579046E-02 -3.7733156011176189E-02 -3.9062134093256456E-02
+ -4.0436785377100881E-02 -4.1858553078101685E-02 -4.3328911608098493E-02
+ -4.4849365475265274E-02 -4.6421447898650423E-02 -4.8046719109438675E-02
+ -4.9726764297463671E-02 -5.1463191157959373E-02 -5.3257626989563399E-02
+ -5.5111715288891486E-02 -5.7027111782679357E-02 -5.9005479830600123E-02
+ -6.1048485124990379E-02 -6.3157789606117454E-02 -6.5335044503117348E-02
+ -6.7581882402336771E-02 -6.9899908233231445E-02 -7.2290689050153942E-02
+ -7.4755742477408307E-02 -7.7296523676647744E-02 -7.9914410679183617E-02
+ -8.2610687883522688E-02 -8.5386527571261861E-02 -8.8242969183931722E-02
+ -9.1180896172256026E-02 -9.4201010130447765E-02 -9.7303801992223743E-02
+ -1.0048951993885909E-01 -1.0375813374460156E-01 -1.0710929519972225E-01
+ -1.1054229423857609E-01 -1.1405601037784106E-01 -1.1764885904222713E-01
+ -1.2131873232621415E-01 -1.2506293371219171E-01 -1.2887810623463319E-01
+ -1.3276015356675297E-01 -1.3670415350991891E-01 -1.4070426324234081E-01
+ -1.4475361587268665E-01 -1.4884420760706887E-01 -1.5296677504389666E-01
+ -1.5711066202932003E-01 -1.6126367556886151E-01 -1.6541193036354099E-01
+ -1.6953968161412725E-01 -1.7362914584982592E-01 -1.7766030976231351E-01
+ -1.8161072705569381E-01 -1.8545530384638589E-01 -1.8916607318961445E-01
+ -1.9271195991005088E-01 -1.9605853730046974E-01 -1.9916777787343032E-01
+ -2.0199780104151221E-01 -2.0450262140047659E-01 -2.0663190236898155E-01
+ -2.0833072096153279E-01 -2.0953935084465045E-01 -2.1019307235917148E-01
+ -2.1022201977883501E-01 -2.0955107816833057E-01 -2.0809984402178536E-01
+ -2.0578266637482456E-01 -2.0250878726420943E-01 -1.9818260302696236E-01
+ -1.9270407015329158E-01 -1.8596928195788007E-01 -1.7787124407466717E-01
+ -1.6830087833053115E-01 -1.5714828523337818E-01 -1.4430429461412977E-01
+ -1.2966233204139554E-01 -1.1312062427167473E-01 -9.4584760382235511E-02
+ -7.3970615071721285E-02 -5.1207626905214951E-02 -2.6242406113669275E-02
+  9.5737646852459772E-04  3.0398895661968808E-02  6.2059982604162317E-02
+  9.5884986073737619E-02  1.3178087066285196E-01  1.6961377854548584E-01
+  2.0920631957438937E-01  2.5033588545011143E-01  2.9273430225544561E-01
+  3.3608913540986834E-01  3.8004693496760961E-01  4.2421865067976200E-01
+  4.6818734933145612E-01  5.1151822865725027E-01  5.5377074268661119E-01
+  5.9451243840464407E-01  6.3333386456116569E-01  6.6986366899462790E-01
+  7.0378277583156834E-01  7.3483635983100415E-01  7.6284224831946612E-01
+  7.8769442224725239E-01  8.0936050245320079E-01  8.2787254596486959E-01
+  8.4331119639487362E-01  8.5578428544564145E-01  8.6540239017943277E-01
+  8.7225552520682181E-01  8.7639673407395047E-01  8.7783892843352174E-01
+  8.7656898816319029E-01  8.7257431277457820E-01
+===== TPHI 3 ===== #tphi(r), for tphi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  1.1679131619091125E-07  1.2092632526982877E-07
+  1.2520681035177783E-07  1.2963782248696726E-07  1.3422458322858221E-07
+  1.3897249003092148E-07  1.4388712179171395E-07  1.4897424454026883E-07
+  1.5423981727314444E-07  1.5968999793858841E-07  1.6533114957096754E-07
+  1.7116984657603893E-07  1.7721288116772682E-07  1.8346726995669537E-07
+  1.8994026069069556E-07  1.9663933914632031E-07  2.0357223617135236E-07
+  2.1074693487640535E-07  2.1817167797421330E-07  2.2585497526413586E-07
+  2.3380561125913691E-07  2.4203265295156363E-07  2.5054545771359811E-07
+  2.5935368132730339E-07  2.6846728613844200E-07  2.7789654932731719E-07
+  2.8765207128890844E-07  2.9774478411347728E-07  3.0818596015773862E-07
+  3.1898722069537255E-07  3.3016054463432291E-07  3.4171827728700321E-07
+  3.5367313917771854E-07  3.6603823487022859E-07  3.7882706179633971E-07
+  3.9205351906463722E-07  4.0573191622625360E-07  4.1987698197251318E-07
+  4.3450387273670314E-07  4.4962818116989231E-07  4.6526594445776719E-07
+  4.8143365244274746E-07  4.9814825551242271E-07  5.1542717221205858E-07
+  5.3328829653542958E-07  5.5175000484446206E-07  5.7083116236426638E-07
+  5.9055112919578867E-07  6.1092976578400885E-07  6.3198743777474557E-07
+  6.5374502018822663E-07  6.7622390083229454E-07  6.9944598287253008E-07
+  7.2343368647079070E-07  7.4820994939753668E-07  7.7379822651683857E-07
+  8.0022248803629666E-07  8.2750721640710546E-07  8.5567740175217488E-07
+  8.8475853569263220E-07  9.1477660343527229E-07  9.4575807397533956E-07
+  9.7772988826076923E-07  1.0107194451555248E-06  1.0447545850309337E-06
+  1.0798635708051893E-06  1.1160750662423109E-06  1.1534181113130265E-06
+  1.1919220944112454E-06  1.2316167212112125E-06  1.2725319799421140E-06
+  1.3146981028490421E-06  1.3581455236017456E-06  1.4029048304062117E-06
+  1.4490067145681876E-06  1.4964819142533990E-06  1.5453611531861157E-06
+  1.5956750740262960E-06  1.6474541661663851E-06  1.7007286876920029E-06
+  1.7555285812570616E-06  1.8118833836333790E-06  1.8698221287088413E-06
+  1.9293732437264660E-06  1.9905644385809884E-06  2.0534225880199145E-06
+  2.1179736066340140E-06  2.1842423165685200E-06  2.2522523079426658E-06
+  2.3220257920325137E-06  2.3935834473525351E-06  2.4669442588662766E-06
+  2.5421253506683543E-06  2.6191418126108337E-06  2.6980065214996098E-06
+  2.7787299576636888E-06  2.8613200179052750E-06  2.9457818260755064E-06
+  3.0321175427932358E-06  3.1203261761374214E-06  3.2104033955025467E-06
+  3.3023413512171715E-06  3.3961285029943771E-06  3.4917494608174620E-06
+  3.5891848424726606E-06  3.6884111526322808E-06  3.7894006891769837E-06
+  3.8921214833364420E-06  3.9965372812364016E-06  4.1026075755818070E-06
+  4.2102876974961986E-06  4.3195289799955781E-06  4.4302790062203192E-06
+  4.5424819574043377E-06  4.6560790776520498E-06  4.7710092749486880E-06
+  4.8872098804801777E-06  5.0046175913201169E-06  5.1231696248927688E-06
+  5.2428051173864773E-06  5.3634668025202900E-06  5.4851030118126589E-06
+  5.6076700428257784E-06  5.7311349478302870E-06  5.8554788020285341E-06
+  5.9807005179749072E-06  6.1068212812328207E-06  6.2338896917147905E-06
+  6.3619877056817362E-06  6.4912374851600512E-06  6.6218092747153789E-06
+  6.7539304402622941E-06  6.8878958210686128E-06  7.0240795645329296E-06
+  7.1629486338969801E-06  7.3050782020494880E-06  7.4511691702616380E-06
+  7.6020680793746405E-06  7.7587897129797978E-06  7.9225427278727968E-06
+  8.0947586869515308E-06  8.2771249142335459E-06  8.4716216413211157E-06
+  8.6805639700248891E-06  8.9066492376222365E-06  9.1530104400988691E-06
+  9.4232764455085197E-06  9.7216398151822945E-06  1.0052933145925486E-05
+  1.0422714952664401E-05  1.0837366229484598E-05  1.1304198959008183E-05
+  1.1831577987118743E-05  1.2429057843856730E-05  1.3106548538161726E-05
+  1.3870865046222253E-05  1.4728098674807886E-05  1.5684603823789855E-05
+  1.6746991743939449E-05  1.7922120834454935E-05  1.9217082896044933E-05
+  2.0639184669136391E-05  2.2195923896146867E-05  2.3894959044899131E-05
+  2.5744071715831325E-05  2.7751120627183761E-05  2.9923985928167176E-05
+  3.2270502428393534E-05  3.4798380150515872E-05  3.7515110409789610E-05
+  4.0427855396570963E-05  4.3543318982762601E-05  4.6867596187720920E-05
+  5.0406010481156224E-05  5.4166541812577425E-05  5.8165859368110205E-05
+  6.2423452803770074E-05  6.6960676923306494E-05  7.1800944476419732E-05
+  7.6969939576756406E-05  8.2495853979481154E-05  8.8409648703412236E-05
+  9.4745343754854431E-05  1.0154033901233202E-04  1.0883576966672506E-04
+  1.1667648656883474E-04  1.2510511526873041E-04  1.3416222553650409E-04
+  1.4389079495140376E-04  1.5433646959268693E-04  1.6554770223517945E-04
+  1.7757589423976518E-04  1.9047554069917687E-04  2.0430444311409131E-04
+  2.1912692968069968E-04  2.3501615054731227E-04  2.5205111508869394E-04
+  2.7031683638261192E-04  2.8990480019456573E-04  3.1091347181030232E-04
+  3.3344817298836958E-04  3.5761935405661052E-04  3.8354468053958729E-04
+  4.1135019444359057E-04  4.4117090281954580E-04  4.7315155626740648E-04
+  5.0744841060756344E-04  5.4422959566588752E-04  5.8367547314743180E-04
+  6.2597951785034890E-04  6.7134893743631152E-04  7.2000547794425222E-04
+  7.7218685929810295E-04  8.2814796481279031E-04  8.8816221154514887E-04
+  9.5252288738563310E-04  1.0215444799793062E-03  1.0955641459112406E-03
+  1.1749432620682583E-03  1.2600692654181731E-03  1.3513575276415787E-03
+  1.4492533388315348E-03  1.5542340845196520E-03  1.6668114863816748E-03
+  1.7875340479384279E-03  1.9169897331432725E-03  2.0558087012212578E-03
+  2.2046663881855858E-03  2.3642866472292725E-03  2.5354452350656574E-03
+  2.7189734475883609E-03  2.9157620721416816E-03  3.1267655519687442E-03
+  3.3530065029236415E-03  3.5955804437995888E-03  3.8556609733213648E-03
+  4.1345051420120264E-03  4.4334593288945703E-03  4.7539654195186461E-03
+  5.0975673887663411E-03  5.4659183828809892E-03  5.8607882002491259E-03
+  6.2840712475822347E-03  6.7377950463358618E-03  7.2241292499174714E-03
+  7.7453952157168016E-03  8.3040761654988842E-03  8.9028279604387549E-03
+  9.5444905189920569E-03  1.0232099895589283E-02  1.0968901047145077E-02
+  1.1758361310882636E-02  1.2604184613589295E-02  1.3510326429438555E-02
+  1.4481009495227680E-02  1.5520740294746642E-02  1.6634326320403951E-02
+  1.7826894106366967E-02  1.9103907998579622E-02  2.0471189629797062E-02
+  2.1934938161477249E-02  2.3501751055303999E-02  2.5178645493593742E-02
+  2.6973080202258051E-02  2.8892977692917706E-02  3.0946746615088342E-02
+  3.3143304223431334E-02  3.5492098590964000E-02  3.8003130360448258E-02
+  4.0686973721686275E-02  4.3554796229622543E-02  4.6618377014203065E-02
+  4.9890122860699639E-02  5.3383081555339718E-02  5.7110951802523256E-02
+  6.1088088886174854E-02  6.5329505084486150E-02  6.9850863914585920E-02
+  7.4668466755779261E-02  7.9799230674022281E-02  8.5260655724149106E-02
+  9.1070780004682522E-02  9.7248120476979144E-02  1.0381159731758005E-01
+  1.1078043934922732E-01  1.1817406784836101E-01  1.2601195570748366E-01
+  1.3431345884235360E-01  1.4309761623364084E-01  1.5238291502381990E-01
+  1.6218701670609945E-01  1.7252644038368123E-01  1.8341619896983574E-01
+  1.9486938422294395E-01  2.0689669665733640E-01  2.1950591664032201E-01
+  2.3270131353777840E-01  2.4648299050194961E-01  2.6084616357873153E-01
+  2.7578037525486931E-01  2.9126864447627471E-01  3.0728655754767759E-01
+  3.2380130736618690E-01  3.4077069207028637E-01  3.5814208864222546E-01
+  3.7585142207229061E-01  3.9382215680455535E-01  4.1196434380412134E-01
+  4.3017376407794683E-01  4.4833121754808497E-01  4.6630201431037449E-01
+  4.8393573371824261E-01  5.0106632415364127E-01  5.1751262290975131E-01
+  5.3307937956891838E-01  5.4755886732622050E-01  5.6073316323525191E-01
+  5.7237716886555179E-01  5.8226242634413738E-01  5.9016175941672677E-01
+  5.9585473411979317E-01  5.9913388805005274E-01  5.9981162147731815E-01
+  5.9772757825172096E-01  5.9275627285047350E-01  5.8481464560098417E-01
+  5.7386915766001478E-01  5.5994197816253133E-01  5.4311577776468190E-01
+  5.2353663522147198E-01  5.0141459652285847E-01  4.7702150681052663E-01
+  4.5068586764714852E-01  4.2278465433507267E-01  3.9373225084405217E-01
+  3.6396690701208095E-01  3.3393537033932247E-01  3.0407656433295510E-01
+  2.7480534741179463E-01  2.4649746423012414E-01  2.1947677689935854E-01
+  1.9400572991642123E-01  1.7027976586471419E-01  1.4842608522480860E-01
+  1.2850675407010009E-01  1.1052572596535964E-01  9.4438867010489438E-02
+  8.0165550852098005E-02  6.7599810525776211E-02
+===== TPHI 4 ===== #tphi(r), for tphi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00 -5.5098597413811703E-08 -5.7049369312994369E-08
+ -5.9068772389887007E-08 -6.1159189577970783E-08 -6.3323084248957784E-08
+ -6.5563002759476075E-08 -6.7881577065774570E-08 -7.0281527407228306E-08
+ -7.2765665059439459E-08 -7.5336895157524594E-08 -7.7998219590163359E-08
+ -8.0752739964810220E-08 -8.3603660644382918E-08 -8.6554291855564573E-08
+ -8.9608052868709017E-08 -9.2768475249177125E-08 -9.6039206179719384E-08
+ -9.9424011853291532E-08 -1.0292678093552755E-07 -1.0655152809572253E-07
+ -1.1030239760503144E-07 -1.1418366700015142E-07 -1.1819975081054029E-07
+ -1.2235520434677525E-07 -1.2665472754730608E-07 -1.3110316888041780E-07
+ -1.3570552929775751E-07 -1.4046696623526218E-07 -1.4539279765681549E-07
+ -1.5048850613533728E-07 -1.5575974296538450E-07 -1.6121233230071479E-07
+ -1.6685227530941114E-07 -1.7268575433851200E-07 -1.7871913707913087E-07
+ -1.8495898072221022E-07 -1.9141203609401146E-07 -1.9808525175947023E-07
+ -2.0498577808032707E-07 -2.1212097121384236E-07 -2.1949839703651454E-07
+ -2.2712583497594069E-07 -2.3501128173244127E-07 -2.4316295487051639E-07
+ -2.5158929625855350E-07 -2.6029897533342738E-07 -2.6930089216479065E-07
+ -2.7860418029179956E-07 -2.8821820930299452E-07 -2.9815258712775339E-07
+ -3.0841716200542666E-07 -3.1902202409576839E-07 -3.2997750669163840E-07
+ -3.4129418699222482E-07 -3.5298288639214546E-07 -3.6505467023873052E-07
+ -3.7752084700664276E-07 -3.9039296683569796E-07 -4.0368281937428256E-07
+ -4.1740243086719878E-07 -4.3156406042309750E-07 -4.4618019539280550E-07
+ -4.6126354578595492E-07 -4.7682703764931901E-07 -4.9288380532613753E-07
+ -5.0944718251159201E-07 -5.2653069201540998E-07 -5.4414803413840389E-07
+ -5.6231307356561090E-07 -5.8103982467464222E-07 -6.0034243515393784E-07
+ -6.2023516782190031E-07 -6.4073238053436344E-07 -6.6184850406483374E-07
+ -6.8359801783914486E-07 -7.0599542340411467E-07 -7.2905521550832025E-07
+ -7.5279185067245310E-07 -7.7721971312709347E-07 -8.0235307799725453E-07
+ -8.2820607161601071E-07 -8.5479262885401440E-07 -8.8212644735831940E-07
+ -9.1022093860254654E-07 -9.3908917566188526E-07 -9.6874383764072942E-07
+ -9.9919715069868438E-07 -1.0304608256425234E-06 -1.0625459920782639E-06
+ -1.0954631291492929E-06 -1.1292219929244518E-06 -1.1638315405447513E-06
+ -1.1992998512901771E-06 -1.2356340447897736E-06 -1.2728401966701412E-06
+ -1.3109232520211509E-06 -1.3498869371543696E-06 -1.3897336702414812E-06
+ -1.4304644715485653E-06 -1.4720788741298452E-06 -1.5145748360138063E-06
+ -1.5579486551083319E-06 -1.6021948882726052E-06 -1.6473062762557400E-06
+ -1.6932736764891037E-06 -1.7400860060456190E-06 -1.7877301974497953E-06
+ -1.8361911704423607E-06 -1.8854518232792933E-06 -1.9354930476836100E-06
+ -1.9862937721771351E-06 -2.0378310392072802E-06 -2.0900801222601211E-06
+ -2.1430146900264632E-06 -2.1966070256742194E-06 -2.2508283103914479E-06
+ -2.3056489816148660E-06 -2.3610391777651622E-06 -2.4169692828915022E-06
+ -2.4734105864040292E-06 -2.5303360750679954E-06 -2.5877213766721887E-06
+ -2.6455458772963271E-06 -2.7037940369190983E-06 -2.7624569312662610E-06
+ -2.8215340513366270E-06 -2.8810353960070910E-06 -2.9409838975556898E-06
+ -3.0014182249092596E-06 -3.0623960149807556E-06 -3.1239975886794197E-06
+ -3.1863302151308750E-06 -3.2495329954187565E-06 -3.3137824458493260E-06
+ -3.3792988704509031E-06 -3.4463536232682081E-06 -3.5152773731283306E-06
+ -3.5864694970854200E-06 -3.6604087438571226E-06 -3.7376653254273316E-06
+ -3.8189146138073998E-06 -3.9049526409447772E-06 -3.9967136231920895E-06
+ -4.0952897578774859E-06 -4.2019535686557567E-06 -4.3181831088114327E-06
+ -4.4456903679101707E-06 -4.5864532675763839E-06 -4.7427516771844944E-06
+ -4.9172079304115274E-06 -5.1128323794930852E-06 -5.3330745863007701E-06
+ -5.5818808187374205E-06 -5.8637585982285427E-06 -6.1833831404288555E-06
+ -6.5439694857535185E-06 -6.9483912493265932E-06 -7.3996461495716734E-06
+ -7.9008530609688223E-06 -8.4552474340545920E-06 -9.0661748070332802E-06
+ -9.7370820926685887E-06 -1.0471506281364141E-05 -1.1273060153280727E-05
+ -1.2145414538349891E-05 -1.3092276602427622E-05 -1.4117363569806318E-05
+ -1.5224371215998555E-05 -1.6416936379148797E-05 -1.7698592642539097E-05
+ -1.9072718233222909E-05 -2.0542475061504455E-05 -2.2110737691278641E-05
+ -2.3780016570479332E-05 -2.5554075172185825E-05 -2.7440775904382382E-05
+ -2.9449311513912507E-05 -3.1589754387858631E-05 -3.3873147473178179E-05
+ -3.6311604919626555E-05 -3.8918423502105206E-05 -4.1708205994185334E-05
+ -4.4696997792879645E-05 -4.7902438237166259E-05 -5.1343928220868894E-05
+ -5.5042620804004218E-05 -5.9018617808819589E-05 -6.3291049665191489E-05
+ -6.7880181419187026E-05 -7.2807535562375436E-05 -7.8095957040398770E-05
+ -8.3769679982005521E-05 -8.9854395938490447E-05 -9.6377353932787567E-05
+ -1.0336887841275405E-04 -1.1086345106473572E-04 -1.1889831371785856E-04
+ -1.2751353609117503E-04 -1.3675223648008632E-04 -1.4666082023012783E-04
+ -1.5728892017757108E-04 -1.6868857791873260E-04 -1.8091522904951007E-04
+ -1.9402825058655501E-04 -2.0809123732802945E-04 -2.2317236699283263E-04
+ -2.3934522477595649E-04 -2.5668897707441474E-04 -2.7528854011851740E-04
+ -2.9523499297744475E-04 -3.1662586166677679E-04 -3.3956549237273244E-04
+ -3.6416573031096297E-04 -3.9054647618670289E-04 -4.1883631744272625E-04
+ -4.4917315225037987E-04 -4.8170481655326945E-04 -5.1658976144475601E-04
+ -5.5399776371447532E-04 -5.9411079552704161E-04 -6.3712388805569329E-04
+ -6.8324603636220826E-04 -7.3270122639184959E-04 -7.8572945335596506E-04
+ -8.4258784633835725E-04 -9.0355191748369660E-04 -9.6891678762568332E-04
+ -1.0389986273686041E-03 -1.1141360645346248E-03 -1.1946917919262903E-03
+ -1.2810542047557889E-03 -1.3736392015029296E-03 -1.4728920532187898E-03
+ -1.5792894503017941E-03 -1.6933416023746574E-03 -1.8155945771750612E-03
+ -1.9466326580737977E-03 -2.0870809689855479E-03 -2.2376081852290642E-03
+ -2.3989294049785769E-03 -2.5718092471797918E-03 -2.7570650782715788E-03
+ -2.9555704170499968E-03 -3.1682585641986845E-03 -3.3961264066447276E-03
+ -3.6402384153657531E-03 -3.9017308451803228E-03 -4.1818161376155861E-03
+ -4.4817875280568058E-03 -4.8030238483524820E-03 -5.1469945218606218E-03
+ -5.5152647432303243E-03 -5.9095008305093330E-03 -6.3314757326834534E-03
+ -6.7830746667869686E-03 -7.2663008588185274E-03 -7.7832813572894623E-03
+ -8.3362728742512153E-03 -8.9276675823746054E-03 -9.5599987962444975E-03
+ -1.0235946539140386E-02 -1.0958342750070947E-02 -1.1730176172514902E-02
+ -1.2554596666335462E-02 -1.3434918893307054E-02 -1.4374625061228693E-02
+ -1.5377366660055175E-02 -1.6446964819728849E-02 -1.7587409045976433E-02
+ -1.8802854003021223E-02 -2.0097613951457635E-02 -2.1476154396645644E-02
+ -2.2943080444268928E-02 -2.4503121292825916E-02 -2.6161110223362094E-02
+ -2.7921959344668758E-02 -2.9790628231648179E-02 -3.1772085646591772E-02
+ -3.3871263147973237E-02 -3.6092999603740718E-02 -3.8441975239276588E-02
+ -4.0922633872396717E-02 -4.3539091824954558E-02 -4.6295031866446311E-02
+ -4.9193580437559802E-02 -5.2237166293001791E-02 -5.5427358574505731E-02
+ -5.8764682355857974E-02 -6.2248409526398298E-02 -6.5876323047925026E-02
+ -6.9644452601232545E-02 -7.3546779861688866E-02 -7.7574911909849303E-02
+ -8.1717721704277560E-02 -8.5960955122353022E-02 -9.0286804862834830E-02
+ -9.4673452533573954E-02 -9.9094581548075433E-02 -1.0351886511118238E-01
+ -1.0790943554569758E-01 -1.1222334371962796E-01 -1.1641102010569741E-01
+ -1.2041575248965303E-01 -1.2417319910669004E-01 -1.2761096042973641E-01
+ -1.3064823744633591E-01 -1.3319560956322959E-01 -1.3515497035870169E-01
+ -1.3641966466716554E-01 -1.3687487533314005E-01 -1.3639831170375660E-01
+ -1.3486125461910831E-01 -1.3213001276091060E-01 -1.2806784277175512E-01
+ -1.2253737867952551E-01 -1.1540360461856616E-01 -1.0653738712511580E-01
+ -9.5819558390390441E-02 -8.3145509409916663E-02 -6.8430211292049431E-02
+ -5.1613534654638846E-02 -3.2665682186180822E-02 -1.1592490747255730E-02
+  1.1559699610491246E-02  3.6699965744890026E-02  6.3689907802118029E-02
+  9.2342359275954189E-02  1.2242210849312757E-01  1.5364899077591082E-01
+  1.8570361571321081E-01  2.1823584867447854E-01  2.5087597039429926E-01
+  2.8324820032988057E-01  3.1498600294896340E-01  3.4574832347265178E-01
+  3.7523564917075530E-01  4.0320459685841692E-01  4.2947962024438352E-01
+  4.5396044327482626E-01  4.7662398504964992E-01  4.9751987207847553E-01
+  5.1675915906960357E-01  5.3449662717297808E-01  5.5090802188189969E-01
+  5.6616481370946803E-01  5.8041035288445686E-01  5.9374212303662088E-01
+  6.0620389086447490E-01  6.1778617303164796E-01
+===== TPHI 5 ===== #tphi(r), for tphi(r)/r*Ylm)
+ 1  : radial mesh index
+  0.0000000000000000E+00  4.2451746957069491E-10  4.3951024465844401E-10
+  4.5502777387523428E-10  4.7108807860914760E-10  4.8770977389923518E-10
+  5.0491208611800258E-10  5.2271487103679772E-10  5.4113863226984952E-10
+  5.6020454009239364E-10  5.7993445062564504E-10  6.0035092538068505E-10
+  6.2147725115095612E-10  6.4333746024155921E-10  6.6595635102107466E-10
+  6.8935950877945951E-10  7.1357332687321850E-10  7.3862502813611212E-10
+  7.6454268653055751E-10  7.9135524901243339E-10  8.1909255757726754E-10
+  8.4778537145349156E-10  8.7746538940291530E-10  9.0816527208547773E-10
+  9.3991866443964464E-10  9.7276021802518053E-10  1.0067256132693763E-09
+  1.0418515815519164E-09  1.0781759270569770E-09  1.1157375483146406E-09
+  1.1545764593459219E-09  1.1947338103178033E-09  1.2362519076067768E-09
+  1.2791742331589491E-09  1.3235454630264364E-09  1.3694114849481002E-09
+  1.4168194148321994E-09  1.4658176119858445E-09  1.5164556929241178E-09
+  1.5687845435769517E-09  1.6228563296983298E-09  1.6787245052655832E-09
+  1.7364438186409368E-09  1.7960703162491172E-09  1.8576613435060478E-09
+  1.9212755427137254E-09  1.9869728476149119E-09  2.0548144742790489E-09
+  2.1248629079660927E-09  2.1971818855905227E-09  2.2718363733801007E-09
+  2.3488925392961312E-09  2.4284177197519202E-09  2.5104803801343348E-09
+  2.5951500686004772E-09  2.6824973625865545E-09  2.7725938074291099E-09
+  2.8655118464606697E-09  2.9613247419017696E-09  3.0601064858293198E-09
+  3.1619317004575485E-09  3.2668755269228802E-09  3.3750135017166816E-09
+  3.4864214198615661E-09  3.6011751838771165E-09  3.7193506375293492E-09
+  3.8410233833061059E-09  3.9662685825072610E-09  4.0951607367848314E-09
+  4.2277734499138785E-09  4.3641791685211689E-09  4.5044489004452202E-09
+  4.6486519093494312E-09  4.7968553841590091E-09  4.9491240818460805E-09
+  5.1055199420419670E-09  5.2661016719172041E-09  5.4309242997362136E-09
+  5.6000386954671243E-09  5.7734910568104923E-09  5.9513223590039553E-09
+  6.1335677667671107E-09  6.3202560067722263E-09  6.5114086990680991E-09
+  6.7070396459451279E-09  6.9071540768180166E-09  7.1117478478181665E-09
+  7.3208065949392323E-09  7.5343048397686678E-09  7.7522050470742743E-09
+  7.9744566338018862E-09  8.2009949293891433E-09  8.4317400877161699E-09
+  8.6665959515101210E-09  8.9054488706056044E-09  9.1481664761504461E-09
+  9.3945964136510604E-09  9.6445650386873580E-09  9.8978760802147105E-09
+  1.0154309277627053E-08  1.0413618999205477E-08  1.0675532851244396E-08
+  1.0939750289062813E-08  1.1205941243300439E-08  1.1473744777406606E-08
+  1.1742767795091039E-08  1.2012583819766412E-08  1.2282731871722479E-08
+  1.2552715472987187E-08  1.2822001814614211E-08  1.3090021126559355E-08
+  1.3356166296448794E-08  1.3619792790488534E-08  1.3880218937615322E-08
+  1.4136726646853434E-08  1.4388562637844299E-08  1.4634940275791786E-08
+  1.4875042114770208E-08  1.5108023267645169E-08  1.5333015736950372E-08
+  1.5549133859160145E-08  1.5755481035134926E-08  1.5951157942362239E-08
+  1.6135272450263126E-08  1.6306951488615667E-08  1.6465355151430465E-08
+  1.6609693354808780E-08  1.6739245407880722E-08  1.6853382901367975E-08
+  1.6951596369212856E-08  1.7033526235696304E-08  1.7098998624237702E-08
+  1.7148066675417081E-08  1.7181058101560626E-08  1.7198629794460320E-08
+  1.7201830402545688E-08  1.7192171905299643E-08  1.7171711337261048E-08
+  1.7143143953083857E-08  1.7109909280498345E-08  1.7076311681504349E-08
+  1.7047657235790363E-08  1.7030408976520970E-08  1.7032362749833375E-08
+  1.7062846238486804E-08  1.7132943990293172E-08  1.7255751626757919E-08
+  1.7446662780710203E-08  1.7723692727976406E-08  1.8107843142219262E-08
+  1.8623512919341263E-08  1.9298960594359797E-08  2.0166824516103142E-08
+  2.1264707660903884E-08  2.2635834763967055E-08  2.4326191479330095E-08
+  2.6372153312420564E-08  2.8809351862709449E-08  3.1676524257818969E-08
+  3.5015775898977446E-08  3.8872865671425713E-08  4.3297515625533775E-08
+  4.8343747296020460E-08  5.4070247026393669E-08  6.0540762884611785E-08
+  6.7824535995918398E-08  7.5996769381921278E-08  8.5139137683589297E-08
+  9.5340341462493328E-08  1.0669671012211794E-07  1.1931285787255658E-07
+  1.3330239758078659E-07  1.4878871780880468E-07  1.6590582884735751E-07
+  1.8479932804455082E-07  2.0564062731505783E-07  2.2865087207870396E-07
+  2.5408173355396330E-07  2.8221435153933319E-07  3.1336274072108755E-07
+  3.4787758549914909E-07  3.8615046720575034E-07  4.2861857251267282E-07
+  4.7576993729343181E-07  5.2814928628801421E-07  5.8636453567765527E-07
+  6.5109252489407831E-07  7.2306381064094488E-07  8.0307049509757110E-07
+  8.9199054512048440E-07  9.9079769541345680E-07  1.1005719262172416E-06
+  1.2225110911929029E-06  1.3579438221004008E-06  1.5083440853657420E-06
+  1.6753581859367497E-06  1.8608301668310465E-06  2.0668101242301085E-06
+  2.2955759203210289E-06  2.5496584686820881E-06  2.8318698244565073E-06
+  3.1453318641542300E-06  3.4935022164728643E-06  3.8802182188024023E-06
+  4.3097414635507922E-06  4.7868047186118695E-06  5.3166644989308189E-06
+  5.9051622991519030E-06  6.5587877958845070E-06  7.2847489766046008E-06
+  8.0910515960774837E-06  8.9865854718707372E-06  9.9812212485625021E-06
+  1.1085921340554000E-05  1.2312860861119741E-05  1.3675560594672961E-05
+  1.5189035915343592E-05  1.6869963115841190E-05  1.8736861453374744E-05
+  2.0810294540360183E-05  2.3113099594618462E-05  2.5670637092487669E-05
+  2.8511066325991816E-05  3.1665659051486971E-05  3.5169138685120383E-05
+  3.9060060607114327E-05  4.3381238840317170E-05  4.8180207306130422E-05
+  5.3509748109665815E-05  5.9428461061742524E-05  6.6001409844864230E-05
+  7.3300827767830618E-05  8.1406909457266359E-05  9.0408680959656168E-05
+  1.0040497439867233E-04  1.1150549569627642E-04  1.2383202660412970E-04
+  1.3751973568534731E-04  1.5271865254506273E-04  1.6959528974972061E-04
+  1.8833443882308268E-04  2.0914117216349576E-04  2.3224305151634965E-04
+  2.5789257271653236E-04  2.8636988143226953E-04  3.1798577636228150E-04
+  3.5308503282488024E-04  3.9205008151002157E-04  4.3530507926172721E-04
+  4.8332041290296749E-04  5.3661767885733469E-04  5.9577518765328852E-04
+  6.6143404672392369E-04  7.3430487966279993E-04  8.1517524545538238E-04
+  9.0491782565866165E-04  1.0044994556510974E-03  1.1149910836275219E-03
+  1.2375787463230587E-03  1.3735756509179486E-03  1.5244354634259150E-03
+  1.6917669495489899E-03  1.8773500242463661E-03  2.0831534049609115E-03
+  2.3113539478177062E-03  2.5643578640741089E-03  2.8448239016473005E-03
+  3.1556887279780687E-03  3.5001946178198993E-03  3.8819196378626665E-03
+  4.3048105041706974E-03  4.7732182823253940E-03  5.2919370983789240E-03
+  5.8662460241920896E-03  6.5019542912393702E-03  7.2054499764178728E-03
+  7.9837522643131757E-03  8.8445673240478660E-03  9.7963479387507130E-03
+  1.0848356699861259E-02  1.2010732820540207E-02  1.3294562264766054E-02
+  1.4711950913331513E-02  1.6276100314362291E-02  1.8001385378159887E-02
+  1.9903433183733492E-02  2.1999201823565535E-02  2.4307057834676262E-02
+  2.6846850636544919E-02  2.9639981660527743E-02  3.2709465739641369E-02
+  3.6079981539963203E-02  3.9777907332534453E-02  4.3831337680606916E-02
+  4.8270075873629831E-02  5.3125596145178131E-02  5.8430968698989456E-02
+  6.4220739747669134E-02  7.0530757709778236E-02  7.7397935684918082E-02
+  8.4859939475366158E-02  9.2954789345682104E-02  1.0172036326064848E-01
+  1.1119378862065370E-01  1.2141070961437665E-01  1.3240441757616456E-01
+  1.4420483301233247E-01  1.5683732972370340E-01  1.7032139472794680E-01
+  1.8466912201965188E-01  1.9988354422244031E-01  2.1595681417743010E-01
+  2.3286825837830591E-01  2.5058233647838873E-01  2.6904655556371537E-01
+  2.8818940470950033E-01  3.0791839396722204E-01  3.2811830193772001E-01
+  3.4864975639075052E-01  3.6934829162684701E-01  3.9002404251118938E-01
+  4.1046224591874625E-01  4.3042472273358878E-01  4.4965250445550287E-01
+  4.6786974414403776E-01  4.8478900910509209E-01  5.0011798955657427E-01
+  5.1356757283138144E-01  5.2486112707813082E-01  5.3374471631106979E-01
+  5.3999783666793288E-01  5.4344413340198783E-01  5.4396144333959562E-01
+  5.4149042544713932E-01  5.3604101025639161E-01  5.2769593340192245E-01
+  5.1661073084363918E-01  5.0300976793564856E-01  4.8717814625681005E-01
+  4.6944966611573108E-01  4.5019139528620356E-01  4.2978577683569463E-01
+  4.0861156991226988E-01  3.8702522644200166E-01  3.6534452884627366E-01
+  3.4383639452000175E-01  3.2271058485016263E-01  3.0212042863997313E-01
+  2.8217019763709345E-01  2.6292582341164705E-01
+===== TPROJECTOR 1 ===== #p(r), for p(r)/r*Ylm) )
+ 2  : radial mesh index
+  0.0000000000000000E+00  1.3483172267044530E-02  2.6965468292090781E-02
+  4.0446011924317085E-02  5.3923927195242811E-02  6.7398338409867933E-02
+  8.0868370237776002E-02  9.4333147804187431E-02  1.0779179678095178E-01
+  1.2124344347746586E-01  1.3468721493150582E-01  1.4812223899996083E-01
+  1.6154764444945660E-01  1.7496256104685537E-01  1.8836611964962166E-01
+  2.0175745229603984E-01  2.1513569229527318E-01  2.2849997431725089E-01
+  2.4184943448237164E-01  2.5518321045101122E-01  2.6850044151282254E-01
+  2.8180026867581531E-01  2.9508183475520483E-01  3.0834428446201534E-01
+  3.2158676449142964E-01  3.3480842361086904E-01  3.4800841274779537E-01
+  3.6118588507722049E-01  3.7433999610891333E-01  3.8746990377429236E-01
+  4.0057476851299062E-01  4.1365375335908389E-01  4.2670602402696717E-01
+  4.3973074899687231E-01  4.5272709960001123E-01  4.6569425010333615E-01
+  4.7863137779390214E-01  4.9153766306282592E-01  5.0441228948882433E-01
+  5.1725444392132525E-01  5.3006331656313554E-01  5.4283810105266073E-01
+  5.5557799454566026E-01  5.6828219779653022E-01  5.8094991523910100E-01
+  5.9358035506694229E-01  6.0617272931315835E-01  6.1872625392967295E-01
+  6.3124014886598101E-01  6.4371363814736815E-01  6.5614594995257880E-01
+  6.6853631669092950E-01  6.8088397507885290E-01  6.9318816621586132E-01
+  7.0544813565992537E-01  7.1766313350225108E-01  7.2983241444145219E-01
+  7.4195523785710193E-01  7.5403086788265605E-01  7.6605857347774264E-01
+  7.7803762849980196E-01  7.8996731177507040E-01  8.0184690716890028E-01
+  8.1367570365540376E-01  8.2545299538641326E-01  8.3717808175975050E-01
+  8.4885026748678993E-01  8.6046886265931655E-01  8.7203318281566211E-01
+  8.8354254900611195E-01  8.9499628785758090E-01  9.0639373163753634E-01
+  9.1773421831717894E-01  9.2901709163385282E-01  9.4024170115269190E-01
+  9.5140740232749021E-01  9.6251355656078252E-01  9.7355953126314021E-01
+  9.8454469991165749E-01  9.9546844210764307E-01  1.0063301436334842E+00
+  1.0171291965086979E+00  1.0278649990451534E+00  1.0385369559014508E+00
+  1.0491444781364678E+00  1.0596869832620504E+00  1.0701638952948505E+00
+  1.0805746448072995E+00  1.0909186689777199E+00  1.1011954116395533E+00
+  1.1114043233297153E+00  1.1215448613360590E+00  1.1316164897439516E+00
+  1.1416186794819501E+00  1.1515509083665731E+00  1.1614126611461693E+00
+  1.1712034295438656E+00  1.1809227122996004E+00  1.1905700152112375E+00
+  1.2001448511747408E+00  1.2096467402234283E+00  1.2190752095662809E+00
+  1.2284297936253121E+00  1.2377100340719929E+00  1.2469154798627260E+00
+  1.2560456872733645E+00  1.2651002199327765E+00  1.2740786488554472E+00
+  1.2829805524731155E+00  1.2918055166654450E+00  1.3005531347897221E+00
+  1.3092230077095819E+00  1.3178147438227572E+00  1.3263279590878450E+00
+  1.3347622770500975E+00  1.3431173288662224E+00  1.3513927533282002E+00
+  1.3595881968861125E+00  1.3677033136699788E+00  1.3757377655106022E+00
+  1.3836912219594208E+00  1.3915633603073629E+00  1.3993538656027071E+00
+  1.4070624306679433E+00  1.4146887561156360E+00  1.4222325503632895E+00
+  1.4296935296472078E+00  1.4370714180353570E+00  1.4443659474392290E+00
+  1.4515768576247001E+00  1.4587038962218883E+00  1.4657468187340117E+00
+  1.4727053885452437E+00  1.4795793769275711E+00  1.4863685630466452E+00
+  1.4930727339666408E+00  1.4996916846541135E+00  1.5062252179808606E+00
+  1.5126731447257835E+00  1.5190352835757595E+00  1.5253114611255159E+00
+  1.5315015118765158E+00  1.5376052782348530E+00  1.5436226105081585E+00
+  1.5495533669015193E+00  1.5553974135124224E+00  1.5611546243247045E+00
+  1.5668248812015342E+00  1.5724080738774173E+00  1.5779040999492211E+00
+  1.5833128648662398E+00  1.5886342819192867E+00  1.5938682722288255E+00
+  1.5990147647321409E+00  1.6040736961695541E+00  1.6090450110696890E+00
+  1.6139286617337822E+00  1.6187246082190578E+00  1.6234328183211593E+00
+  1.6280532675556405E+00  1.6325859391385378E+00  1.6370308239659987E+00
+  1.6413879205930104E+00  1.6456572352111909E+00  1.6498387816256850E+00
+  1.6539325812311438E+00  1.6579386629868098E+00  1.6618570633907028E+00
+  1.6656878264529178E+00  1.6694310036680420E+00  1.6730866539866882E+00
+  1.6766548437861615E+00  1.6801356468402588E+00  1.6835291442882085E+00
+  1.6868354246027613E+00  1.6900545835574265E+00  1.6931867241928780E+00
+  1.6962319567825259E+00  1.6991903987972568E+00  1.7020621748693645E+00
+  1.7048474167556613E+00  1.7075462632997918E+00  1.7101588603937441E+00
+  1.7126853609385848E+00  1.7151259248043942E+00  1.7174807187894445E+00
+  1.7197499165786072E+00  1.7219336987009979E+00  1.7240322524868847E+00
+  1.7260457720238420E+00  1.7279744581121801E+00  1.7298185182196506E+00
+  1.7315781664354362E+00  1.7332536234234284E+00  1.7348451163748180E+00
+  1.7363528789599871E+00  1.7377771512797244E+00  1.7391181798157751E+00
+  1.7403762173807189E+00  1.7415515230672050E+00  1.7426443621965408E+00
+  1.7436550062666443E+00  1.7445837328993794E+00  1.7454308257872704E+00
+  1.7461965746396149E+00  1.7468812751280047E+00  1.7474852288312541E+00
+  1.7480087431797626E+00  1.7484521313993064E+00  1.7488157124542785E+00
+  1.7490998109903826E+00  1.7493047572767924E+00  1.7494308871477913E+00
+  1.7494785419438907E+00  1.7494480684524520E+00  1.7493398188478146E+00
+  1.7491541506309387E+00  1.7488914265685809E+00  1.7485520146320055E+00
+  1.7481362879352518E+00  1.7476446246729520E+00  1.7470774080577292E+00
+  1.7464350262571775E+00  1.7457178723304314E+00  1.7449263441643432E+00
+  1.7440608444092716E+00  1.7431217804145036E+00  1.7421095641633073E+00
+  1.7410246122076372E+00  1.7398673456024973E+00  1.7386381898399779E+00
+  1.7373375747829716E+00  1.7359659345985838E+00  1.7345237076912481E+00
+  1.7330113366355593E+00  1.7314292681088297E+00  1.7297779528233865E+00
+  1.7280578454586215E+00  1.7262694045927935E+00  1.7244130926346166E+00
+  1.7224893757546191E+00  1.7204987238163025E+00  1.7184416103071127E+00
+  1.7163185122692204E+00  1.7141299102301346E+00  1.7118762881331582E+00
+  1.7095581332676915E+00  1.7071759361994026E+00  1.7047301907002697E+00
+  1.7022213936785120E+00  1.6996500451084133E+00  1.6970166479600606E+00
+  1.6943217081289941E+00  1.6915657343657948E+00  1.6887492382056122E+00
+  1.6858727338976414E+00  1.6829367383345706E+00  1.6799417709819986E+00
+  1.6768883538078423E+00  1.6737770112117418E+00  1.6706082699544693E+00
+  1.6673826590873622E+00  1.6641007098817859E+00  1.6607629557586376E+00
+  1.6573699322178996E+00  1.6539221767682586E+00  1.6504202288567962E+00
+  1.6468646297987650E+00  1.6432559227074606E+00  1.6395946524241960E+00
+  1.6358813654483930E+00  1.6321166098678026E+00  1.6283009352888553E+00
+  1.6244348927671686E+00  1.6205190347382001E+00  1.6165539149480770E+00
+  1.6125400883845999E+00  1.6084781112084328E+00  1.6043685406844925E+00
+  1.6002119351135469E+00  1.5960088537640214E+00  1.5917598568040452E+00
+  1.5874655052337279E+00  1.5831263608176793E+00  1.5787429860177888E+00
+  1.5743159439262682E+00  1.5698457981989693E+00  1.5653331129889863E+00
+  1.5607784528805455E+00  1.5561823828232040E+00  1.5515454680663539E+00
+  1.5468682740940454E+00  1.5421513665601421E+00  1.5373953112238081E+00
+  1.5326006738853466E+00  1.5277680203223836E+00  1.5228979162264227E+00
+  1.5179909271397627E+00  1.5130476183927977E+00  1.5080685550417028E+00
+  1.5030543018065141E+00  1.4980054230096076E+00  1.4929224825145977E+00
+  1.4878060436656362E+00  1.4826566692271546E+00  1.4774749213240215E+00
+  1.4722613613821547E+00  1.4670165500695693E+00  1.4617410472378825E+00
+  1.4564354118642806E+00  1.4511002019939474E+00  1.4457359746829719E+00
+  1.4403432859417360E+00  1.4349226906787844E+00  1.4294747426451910E+00
+  1.4239999943794224E+00  1.4184989971527091E+00  1.4129723009149227E+00
+  1.4074204542409767E+00  1.4018440042777414E+00  1.3962434966914932E+00
+  1.3906194756158938E+00  1.3849724836005077E+00  1.3793030615598669E+00
+  1.3736117487230786E+00  1.3678990825839890E+00  1.3621655988519072E+00
+  1.3564118314028888E+00  1.3506383122315857E+00  1.3448455714036727E+00
+  1.3390341370088452E+00  1.3332045351143975E+00  1.3273572897193848E+00
+  1.3214929227093755E+00  1.3156119538117903E+00  1.3097149005518378E+00
+  1.3038022782090506E+00  1.2978745997744205E+00  1.2919323759081383E+00
+  1.2859761148979392E+00  1.2800063226180656E+00  1.2740235024888347E+00
+  1.2680281554368267E+00  1.2620207798556891E+00  1.2560018715675680E+00
+  1.2499719237851477E+00  1.2439314270743331E+00  1.2378808693175456E+00
+  1.2318207356776543E+00  1.2257515085625359E+00  1.2196736675902633E+00
+  1.2135876895549345E+00  1.2074940483931305E+00  1.2013932151510085E+00
+  1.1952856579520383E+00  1.1891718419653690E+00  1.1830522293748376E+00
+  1.1769272793486187E+00  1.1707974480095102E+00  1.1646631884058598E+00
+  1.1585249504831341E+00  1.1523831810561282E+00  1.1462383237818112E+00
+  1.1400908191328163E+00  1.1339411043715735E+00  1.1277896135250745E+00
+  1.1216367773602838E+00  1.1154830233601860E+00  1.1093287757004715E+00
+  1.1031744552268585E+00  1.0970204794330529E+00  1.0908672624393443E+00
+  1.0847152149718335E+00  1.0785647443422950E+00  1.0724162544286679E+00
+  1.0662701456561827E+00  1.0601268149791099E+00  1.0539866558631394E+00
+  1.0478500582683836E+00  1.0417174086330023E+00  1.0355890898574498E+00
+  1.0294654812893407E+00  1.0233469587089290E+00  1.0172338943152073E+00
+  1.0111266567126103E+00  1.0050256108983338E+00  9.9893111825025471E-01
+  9.9284353651545898E-01  9.8676321979936710E-01  9.8069051855545863E-01
+  9.7462577957559204E-01  9.6856934598091338E-01  9.6252155721335841E-01
+  9.5648274902773300E-01  9.5045325348438270E-01  9.4443339894243217E-01
+  9.3842351005360725E-01  9.3242390775662087E-01  9.2643490927213290E-01
+  9.2045682809826557E-01  9.1448997400668519E-01  9.0853465303923664E-01
+  9.0259116750512591E-01  8.9665981597865774E-01  8.9074089329750661E-01
+  8.8483469056153441E-01  8.7894149513213904E-01  8.7306159063213307E-01
+  8.6719525694614696E-01  8.6134277022155659E-01  8.5550440286992180E-01
+  8.4968042356894291E-01  8.4387109726491938E-01  8.3807668517571032E-01
+  8.3229744479419610E-01  8.2653362989222889E-01  8.2078549052507255E-01
+  8.1505327303632324E-01  8.0933722006330600E-01  8.0363757054294971E-01
+  7.9795455971812101E-01  7.9228841914442494E-01  7.8663937669746020E-01
+  7.8100765658052729E-01  7.7539347933277869E-01  7.6979706183781382E-01
+  7.6421861733270746E-01  7.5865835541746363E-01  7.5311648206490356E-01
+  7.4759319963095860E-01  7.4208870686538841E-01  7.3660319892289761E-01
+  7.3113686737465988E-01  7.2568990022023450E-01  7.2026248189987541E-01
+  7.1485479330722224E-01  7.0946701180237459E-01  7.0409931122533509E-01
+  6.9875186190982019E-01  6.9342483069743621E-01  6.8811838095220723E-01
+  6.8283267257545643E-01  6.7756786202102526E-01  6.7232410231083894E-01
+  6.6710154305079816E-01  6.6190033044700081E-01  6.5672060732228121E-01
+  6.5156251313306734E-01  6.4642618398654361E-01  6.4131175265812101E-01
+  6.3621934860919704E-01  6.3114909800521513E-01  6.2610112373400273E-01
+  6.2107554542439214E-01  6.1607247946511368E-01  6.1109203902395481E-01
+  6.0613433406718420E-01  6.0119947137922958E-01  5.9628755458260385E-01
+  5.9139868415807684E-01  5.8653295746508616E-01  5.8169046876237918E-01
+  5.7687130922887986E-01  5.7207556698477890E-01  5.6730332711283649E-01
+  5.6255467167989548E-01  5.5782967975859632E-01  5.5312842744929203E-01
+  5.4845098790215097E-01  5.4379743133944869E-01  5.3916782507804084E-01
+  5.3456223355200527E-01  5.2998071833546034E-01  5.2542333816554121E-01
+  5.2089014896553720E-01  5.1638120386817954E-01  5.1189655323907557E-01
+  5.0743624470028559E-01  5.0300032315403531E-01  4.9858883080655664E-01
+  4.9420180719205514E-01  4.8983928919679637E-01  4.8550131108330802E-01
+  4.8118790451468596E-01  4.7689909857900964E-01  4.7263491981385275E-01
+  4.6839539223088716E-01  4.6418053734057529E-01  4.5999037417694505E-01
+  4.5582491932244290E-01  4.5168418693285811E-01  4.4756818876231796E-01
+  4.4347693418834100E-01  4.3941043023695281E-01  4.3536868160785086E-01
+  4.3135169069962032E-01  4.2735945763499128E-01  4.2339198028613528E-01
+  4.1944925429999508E-01  4.1553127312364591E-01  4.1163802802967714E-01
+  4.0776950814159796E-01  4.0392570045925719E-01  4.0010658988427339E-01
+  3.9631215924547275E-01  3.9254238932432806E-01  3.8879725888039757E-01
+  3.8507674467675507E-01  3.8138082150541253E-01  3.7770946221272433E-01
+  3.7406263772477699E-01  3.7044031707275266E-01  3.6684246741826609E-01
+  3.6326905407867466E-01  3.5972004055234774E-01  3.5619538854390193E-01
+  3.5269505798939399E-01  3.4921900708146364E-01  3.4576719229443076E-01
+  3.4233956840933844E-01  3.3893608853893736E-01  3.3555670415261046E-01
+  3.3220136510123544E-01  3.2887001964197560E-01  3.2556261446300577E-01
+  3.2227909470815808E-01  3.1901940400149592E-01  3.1578348447180249E-01
+  3.1257127677698937E-01  3.0938272012841717E-01  3.0621775231512438E-01
+  3.0307630972796706E-01  2.9995832738366063E-01  2.9686373894872264E-01
+  2.9379247676331566E-01  2.9074447186498503E-01  2.8771965401229066E-01
+  2.8471795170832775E-01  2.8173929222413696E-01  2.7878360162199955E-01
+  2.7585080477861484E-01  2.7294082540815889E-01  2.7005358608522068E-01
+  2.6718900826761371E-01  2.6434701231906232E-01  2.6152751753175857E-01
+  2.5873044214878749E-01  2.5595570338642010E-01  2.5320321745627222E-01
+  2.5047289958732388E-01  2.4776466404780209E-01  2.4507842416692086E-01
+  2.4241409235648020E-01  2.3977158013231908E-01  2.3715079813562229E-01
+  2.3455165615408044E-01  2.3197406314289876E-01  2.2941792724565607E-01
+  2.2688315581501056E-01  2.2436965543325038E-01  2.2187733193268966E-01
+  2.1940609041590764E-01  2.1695583527582832E-01  2.1452647021564084E-01
+  2.1211789826856006E-01  2.0973002181742290E-01  2.0736274261412332E-01
+  2.0501596179888157E-01  2.0268957991934933E-01  2.0038349694954680E-01
+  1.9809761230863374E-01  1.9583182487951245E-01  1.9358603302725946E-01
+  1.9136013461738960E-01  1.8915402703394890E-01  1.8696760719743424E-01
+  1.8480077158254279E-01  1.8265341623574777E-01  1.8052543679270108E-01
+  1.7841672849546136E-01  1.7632718620954815E-01  1.7425670444082100E-01
+  1.7220517735218266E-01  1.7017249878010651E-01  1.6815856225098913E-01
+  1.6616326099732390E-01  1.6418648797370017E-01  1.6222813587262400E-01
+  1.6028809714016215E-01  1.5836626399140835E-01  1.5646252842577316E-01
+  1.5457678224209473E-01  1.5270891705357217E-01  1.5085882430252276E-01
+  1.4902639527495889E-01  1.4721152111499028E-01  1.4541409283904588E-01
+  1.4363400134992085E-01  1.4187113745064384E-01  1.4012539185816958E-01
+  1.3839665521689246E-01  1.3668481811198516E-01  1.3498977108255947E-01
+  1.3331140463465294E-01  1.3164960925403721E-01  1.3000427541885340E-01
+  1.2837529361207139E-01  1.2676255433377487E-01  1.2516594811327172E-01
+  1.2358536552103169E-01  1.2202069718045065E-01  1.2047183377944221E-01
+  1.1893866608185670E-01  1.1742108493873003E-01  1.1591898129936069E-01
+  1.1443224622221713E-01  1.1296077088567531E-01  1.1150444659858715E-01
+  1.1006316481068147E-01  1.0863681712279723E-01  1.0722529529695002E-01
+  1.0582849126623205E-01  1.0444629714454866E-01  1.0307860523618834E-01
+  1.0172530804523110E-01  1.0038629828479279E-01  9.9061468886109116E-02
+  9.7750713007456927E-02  9.6453924042917152E-02  9.5170995630977792E-02
+  9.3901821662978766E-02  9.2646296291399796E-02  9.1404313937992171E-02
+  9.0175769301754985E-02  8.8960557366756787E-02  8.7758573409805279E-02
+  8.6569713007963150E-02  8.5393872045913796E-02  8.4230946723176686E-02
+  8.3080833561173684E-02  8.1943429410147511E-02  8.0818631455932585E-02
+  7.9706337226581228E-02  7.8606444598844499E-02  7.7518851804509348E-02
+  7.6443457436594475E-02  7.5380160455402925E-02  7.4328860194436533E-02
+  7.3289456366170500E-02  7.2261849067690259E-02  7.1245938786191690E-02
+  7.0241626404346280E-02  6.9248813205531515E-02  6.8267400878929060E-02
+  6.7297291524489974E-02  6.6338387657770642E-02  6.5390592214638193E-02
+  6.4453808555848771E-02  6.3527940471498096E-02  6.2612892185346547E-02
+  6.1708568359020027E-02  6.0814874096087740E-02  5.9931714946017532E-02
+  5.9058996908010739E-02  5.8196626434718020E-02  5.7344510435836493E-02
+  5.6502556281589851E-02  5.5670671806093475E-02  5.4848765310604675E-02
+  5.4036745566659883E-02  5.3234521819099795E-02  5.2442003788984698E-02
+  5.1659101676399262E-02  5.0885726163150305E-02  5.0121788415357624E-02
+  4.9367200085938541E-02  4.8621873316989146E-02  4.7885720742062161E-02
+  4.7158655488343158E-02  4.6440591178726003E-02  4.5731441933789758E-02
+  4.5031122373677283E-02  4.4339547619877004E-02  4.3656633296909678E-02
+  4.2982295533921015E-02  4.2316450966180856E-02  4.1659016736491514E-02
+  4.1009910496505063E-02  4.0369050407951773E-02  3.9736355143780634E-02
+  3.9111743889213284E-02  3.8495136342712309E-02  3.7886452716865256E-02
+  3.7285613739186173E-02  3.6692540652834650E-02  3.6107155217255091E-02
+  3.5529379708735841E-02  3.4959136920890921E-02  3.4396350165064198E-02
+  3.3840943270658307E-02  3.3292840585388749E-02  3.2751966975464453E-02
+  3.2218247825696524E-02  3.1691609039535974E-02  3.1171977039040882E-02
+  3.0659278764775675E-02  3.0153441675642562E-02  2.9654393748646448E-02
+  2.9162063478594465E-02  2.8676379877731726E-02  2.8197272475313759E-02
+  2.7724671317117221E-02  2.7258506964889479E-02  2.6798710495738988E-02
+  2.6345213501466559E-02  2.5897948087839573E-02  2.5456846873809377E-02
+  2.5021842990673407E-02  2.4592870081183181E-02  2.4169862298598806E-02
+  2.3752754305691525E-02  2.3341481273694682E-02  2.2935978881205139E-02
+  2.2536183313034936E-02  2.2142031259015347E-02  2.1753459912753632E-02
+  2.1370406970343710E-02  2.0992810629031571E-02  2.0620609585836905E-02
+  2.0253743036131228E-02  1.9892150672173918E-02  1.9535772681606989E-02
+  1.9184549745909718E-02  1.8838423038813692E-02  1.8497334224679335E-02
+  1.8161225456835278E-02  1.7830039375880766E-02  1.7503719107952401E-02
+  1.7182208262956203E-02  1.6865450932765549E-02  1.6553391689386264E-02
+  1.6245975583089083E-02  1.5943148140511267E-02  1.5644855362727219E-02
+  1.5351043723289718E-02  1.5061660166242368E-02  1.4776652104103536E-02
+  1.4495967415823558E-02  1.4219554444715317E-02  1.3947361996359106E-02
+  1.3679339336482674E-02  1.3415436188817218E-02  1.3155602732929955E-02
+  1.2899789602034254E-02  1.2647947880777645E-02  1.2400029103009060E-02
+  1.2155985249525388E-02  1.1915768745798548E-02  1.1679332459683561E-02
+  1.1446629699108209E-02  1.1217614209745297E-02  1.0992240172667957E-02
+  1.0770462201988655E-02  1.0552235342482603E-02  1.0337515067196429E-02
+  1.0126257275042296E-02  9.9184182883785780E-03  9.7139548505774040E-03
+  9.5128241235798942E-03  9.3149836854393812E-03  9.1203915278536777E-03
+  8.9290060536865654E-03  8.7407860744792166E-03  8.5556908079522393E-03
+  8.3736798754988854E-03  8.1947132996695992E-03  8.0187515016490688E-03
+  7.8457552987258976E-03  7.6756859017554557E-03  7.5085049126165830E-03
+  7.3441743216625579E-03  7.1826565051668640E-03  7.0239142227641995E-03
+  6.8679106148872250E-03  6.7146092001996839E-03  6.5639738730260558E-03
+  6.4159689007785379E-03  6.2705589213815621E-03  6.1277089406943704E-03
+  5.9873843299321529E-03  5.8495508230861273E-03  5.7141745143429127E-03
+  5.5812218555036869E-03  5.4506596534035501E-03  5.3224550673315009E-03
+  5.1965756064512427E-03  5.0729891272234505E-03  4.9516638308297672E-03
+  4.8325682605987689E-03  4.7156712994345235E-03  4.6009421672478842E-03
+  4.4883504183908804E-03  4.3778659390946943E-03  4.2694589449114367E-03
+  4.1630999781599592E-03  4.0587599053763385E-03  3.9564099147688624E-03
+  3.8560215136783254E-03  3.7575665260435676E-03  3.6610170898727216E-03
+  3.5663456547204105E-03  3.4735249791711022E-03  3.3825281283290619E-03
+  3.2933284713149739E-03  3.2058996787696276E-03  3.1202157203648086E-03
+  3.0362508623218072E-03  2.9539796649375493E-03  2.8733769801187964E-03
+  2.7944179489245474E-03  2.7170779991168032E-03  2.6413328427200376E-03
+  2.5671584735895269E-03  2.4945311649886772E-03  2.4234274671756347E-03
+  2.3538242049993504E-03  2.2856984755052819E-03  2.2190276455508512E-03
+  2.1537893494309392E-03  2.0899614865135304E-03  2.0275222188856799E-03
+  1.9664499690098887E-03  1.9067234173912111E-03  1.8483215002551095E-03
+  1.7912234072361916E-03  1.7354085790780682E-03  1.6808567053443787E-03
+  1.6275477221411386E-03  1.5754618098505935E-03  1.5245793908765532E-03
+  1.4748811274014754E-03  1.4263479191553318E-03  1.3789609011963962E-03
+  1.3327014417039824E-03  1.2875511397833336E-03  1.2434918232827070E-03
+  1.2005055466226850E-03  1.1585745886379367E-03  1.1176814504313428E-03
+  1.0778088532407224E-03  1.0389397363180799E-03  1.0010572548215958E-03
+  9.6414477772026970E-04  9.2818588571140709E-04  8.9316436915093790E-04
+  8.5906422599664001E-04  8.2586965976427535E-04  7.9356507749677797E-04
+  7.6213508774646064E-04  7.3156449857027564E-04  7.0183831553821869E-04
+  6.7294173975488390E-04  6.4486016589415576E-04  6.1757918024715839E-04
+  5.9108455878337652E-04  5.6536226522507218E-04  5.4039844913492151E-04
+  5.1617944401695468E-04  4.9269176543078599E-04  4.6992210911911262E-04
+  4.4785734914855340E-04  4.2648453606376405E-04  4.0579089505487229E-04
+  3.8576382413820415E-04  3.6639089235032397E-04  3.4765983795535446E-04
+  3.2955856666557756E-04  3.1207514987531440E-04  2.9519782290803921E-04
+  2.7891498327674638E-04  2.6321518895754229E-04  2.4808715667640755E-04
+  2.3351976020915052E-04  2.1950202869450839E-04  2.0602314496036920E-04
+  1.9307244386306942E-04  1.8063941063976822E-04  1.6871367927384106E-04
+  1.5728503087326126E-04  1.4634339206193289E-04  1.3587883338394519E-04
+  1.2588156772070158E-04  1.1634194872086787E-04  1.0725046924312772E-04
+  9.8597759811663014E-05  9.0374587084341833E-05  8.2571852333556902E-05
+  7.5180589939649061E-05  6.8191965896888132E-05  6.1597276331947775E-05
+  5.5387946034822180E-05  4.9555527002122269E-05  4.4091696992709467E-05
+  3.8988258095601504E-05  3.4237135310082757E-05  2.9830375137987606E-05
+  2.5760144188055946E-05  2.2018727792339007E-05  1.8598528634563076E-05
+  1.5492065390405157E-05  1.2691971379609271E-05  1.0190993229875203E-05
+  7.9819895524622684E-06  6.0579296294318401E-06  4.4118921124668619E-06
+  3.0370637331966757E-06  1.9267380249604197E-06  1.0743140559368848E-06
+  4.7329517357139773E-07  1.1728776022883872E-07  1.4952994921632898E-34
+===== TPROJECTOR 2 ===== #p(r), for p(r)/r*Ylm) )
+ 2  : radial mesh index
+  0.0000000000000000E+00 -2.1951320375915219E-02 -4.3900174139903096E-02
+ -6.5844094993472657E-02 -8.7780617264960462E-02 -1.0970727622283322E-01
+ -1.3162160838885553E-01 -1.5352115185107967E-01 -1.7540344657661158E-01
+ -1.9726603472410886E-01 -2.1910646095596784E-01 -2.4092227275015066E-01
+ -2.6271102071161395E-01 -2.8447025888328953E-01 -3.0619754505657654E-01
+ -3.2789044108129800E-01 -3.4954651317507812E-01 -3.7116333223209963E-01
+ -3.9273847413119023E-01 -4.1426952004320150E-01 -4.3575405673763079E-01
+ -4.5718967688844653E-01 -4.7857397937906970E-01 -4.9990456960647112E-01
+ -5.2117905978433943E-01 -5.4239506924527392E-01 -5.6355022474196748E-01
+ -5.8464216074732445E-01 -6.0566851975348324E-01 -6.2662695256969003E-01
+ -6.4751511861898858E-01 -6.6833068623367642E-01 -6.8907133294949940E-01
+ -7.0973474579852114E-01 -7.3031862160064598E-01 -7.5082066725373997E-01
+ -7.7123860002231459E-01 -7.9157014782473145E-01 -8.1181304951888678E-01
+ -8.3196505518633002E-01 -8.5202392641478564E-01 -8.7198743657902589E-01
+ -8.9185337112006879E-01 -9.1161952782264266E-01 -9.3128371709089341E-01
+ -9.5084376222229239E-01 -9.7029749967969459E-01 -9.8964277936152267E-01
+ -1.0088774648700292E+00 -1.0279994337775993E+00 -1.0470065778910596E+00
+ -1.0658968035139529E+00 -1.0846680317067430E+00 -1.1033181985448985E+00
+ -1.1218452553748492E+00 -1.1402471690677478E+00 -1.1585219222710130E+00
+ -1.1766675136576221E+00 -1.1946819581731032E+00 -1.2125632872802123E+00
+ -1.2303095492012388E+00 -1.2479188091579216E+00 -1.2653891496089260E+00
+ -1.2827186704848641E+00 -1.2999054894208066E+00 -1.3169477419862738E+00
+ -1.3338435819126475E+00 -1.3505911813179927E+00 -1.3671887309292503E+00
+ -1.3836344403017575E+00 -1.3999265380360904E+00 -1.4160632719921602E+00
+ -1.4320429095005689E+00 -1.4478637375711763E+00 -1.4635240630988420E+00
+ -1.4790222130663344E+00 -1.4943565347443490E+00 -1.5095253958886365E+00
+ -1.5245271849341882E+00 -1.5393603111864740E+00 -1.5540232050096763E+00
+ -1.5685143180119205E+00 -1.5828321232274651E+00 -1.5969751152958094E+00
+ -1.6109418106377305E+00 -1.6247307476281885E+00 -1.6383404867660887E+00
+ -1.6517696108408753E+00 -1.6650167250959471E+00 -1.6780804573888397E+00
+ -1.6909594583481864E+00 -1.7036524015274093E+00 -1.7161579835551339E+00
+ -1.7284749242823008E+00 -1.7406019669259445E+00 -1.7525378782096479E+00
+ -1.7642814485006109E+00 -1.7758314919433480E+00 -1.7871868465899823E+00
+ -1.7983463745271104E+00 -1.8093089619992420E+00 -1.8200735195287780E+00
+ -1.8306389820325049E+00 -1.8410043089346220E+00 -1.8511684842762488E+00
+ -1.8611305168214112E+00 -1.8708894401595051E+00 -1.8804443128042014E+00
+ -1.8897942182887961E+00 -1.8989382652579747E+00 -1.9078755875560087E+00
+ -1.9166053443113287E+00 -1.9251267200175066E+00 -1.9334389246106025E+00
+ -1.9415411935428910E+00 -1.9494327878529440E+00 -1.9571129942320566E+00
+ -1.9645811250870215E+00 -1.9718365185992341E+00 -1.9788785387801280E+00
+ -1.9857065755229202E+00 -1.9923200446506806E+00 -1.9987183879607076E+00
+ -2.0049010732651995E+00 -2.0108675944282264E+00 -2.0166174713990035E+00
+ -2.0221502502414563E+00 -2.0274655031600561E+00 -2.0325628285219790E+00
+ -2.0374418508755014E+00 -2.0421022209647317E+00 -2.0465436157405832E+00
+ -2.0507657383680629E+00 -2.0547683182298244E+00 -2.0585511109260319E+00
+ -2.0621138982704803E+00 -2.0654564882830524E+00 -2.0685787151784236E+00
+ -2.0714804393511068E+00 -2.0741615473567818E+00 -2.0766219518899320E+00
+ -2.0788615917578128E+00 -2.0808804318507224E+00 -2.0826784631086279E+00
+ -2.0842557024840982E+00 -2.0856121929016052E+00 -2.0867480032131667E+00
+ -2.0876632281503555E+00 -2.0883579882726915E+00 -2.0888324299124039E+00
+ -2.0890867251155885E+00 -2.0891210715797941E+00 -2.0889356925880032E+00
+ -2.0885308369390612E+00 -2.0879067788745433E+00 -2.0870638180020986E+00
+ -2.0860022792152391E+00 -2.0847225126096580E+00 -2.0832248933960247E+00
+ -2.0815098218093215E+00 -2.0795777230147174E+00 -2.0774290470099936E+00
+ -2.0750642685245593E+00 -2.0724838869150561E+00 -2.0696884260575690E+00
+ -2.0666784342365045E+00 -2.0634544840300886E+00 -2.0600171721925662E+00
+ -2.0563671195330953E+00 -2.0525049707913596E+00 -2.0484313945099304E+00
+ -2.0441470829033963E+00 -2.0396527517242857E+00 -2.0349491401258040E+00
+ -2.0300370105214194E+00 -2.0249171484413147E+00 -2.0195903623857236E+00
+ -2.0140574836752076E+00 -2.0083193662978682E+00 -2.0023768867535332E+00
+ -1.9962309438949610E+00 -1.9898824587660640E+00 -1.9833323744372044E+00
+ -1.9765816558375762E+00 -1.9696312895847143E+00 -1.9624822838111566E+00
+ -1.9551356679882916E+00 -1.9475924927474204E+00 -1.9398538296980681E+00
+ -1.9319207712435884E+00 -1.9237944303940575E+00 -1.9154759405765485E+00
+ -1.9069664554427601E+00 -1.8982671486740819E+00 -1.8893792137841090E+00
+ -1.8803038639186327E+00 -1.8710423316531659E+00 -1.8615958687880336E+00
+ -1.8519657461410390E+00 -1.8421532533377916E+00 -1.8321596985996778E+00
+ -1.8219864085295641E+00 -1.8116347278952283E+00 -1.8011060194105972E+00
+ -1.7904016635147955E+00 -1.7795230581490509E+00 -1.7684716185315295E+00
+ -1.7572487769300931E+00 -1.7458559824330442E+00 -1.7342947007179124E+00
+ -1.7225664138182801E+00 -1.7106726198887410E+00 -1.6986148329679969E+00
+ -1.6863945827401425E+00 -1.6740134142941923E+00 -1.6614728878818790E+00
+ -1.6487745786737733E+00 -1.6359200765137558E+00 -1.6229109856719188E+00
+ -1.6097489245958885E+00 -1.5964355256606559E+00 -1.5829724349169505E+00
+ -1.5693613118381775E+00 -1.5556038290659913E+00 -1.5417016721545449E+00
+ -1.5276565393134449E+00 -1.5134701411494642E+00 -1.4991442004070774E+00
+ -1.4846804517078322E+00 -1.4700806412886183E+00 -1.4553465267388928E+00
+ -1.4404798767368712E+00 -1.4254824707847729E+00 -1.4103560989431443E+00
+ -1.3951025615642922E+00 -1.3797236690249091E+00 -1.3642212414579087E+00
+ -1.3485971084835382E+00 -1.3328531089397802E+00 -1.3169910906121280E+00
+ -1.3010129099627827E+00 -1.2849204318592649E+00 -1.2687155293025625E+00
+ -1.2524000831548032E+00 -1.2359759818665201E+00 -1.2194451212035717E+00
+ -1.2028094039737327E+00 -1.1860707397530175E+00 -1.1692310446118002E+00
+ -1.1522922408407421E+00 -1.1352562566766013E+00 -1.1181250260279674E+00
+ -1.1009004882009354E+00 -1.0835845876248376E+00 -1.0661792735779883E+00
+ -1.0486864999135639E+00 -1.0311082247856176E+00 -1.0134464103753018E+00
+ -9.9570302261732857E-01 -9.7788003092671050E-01 -9.5997940792586134E-01
+ -9.4200312917204343E-01 -9.2395317288526790E-01 -9.0583151967664510E-01
+ -8.8764015227726945E-01 -8.6938105526763720E-01 -8.5105621480769877E-01
+ -8.3266761836754255E-01 -8.1421725445876891E-01 -7.9570711236660563E-01
+ -7.7713918188281872E-01 -7.5851545303941181E-01 -7.3983791584322423E-01
+ -7.2110856001142620E-01 -7.0232937470796430E-01 -6.8350234828100120E-01
+ -6.6462946800139577E-01 -6.4571271980226197E-01 -6.2675408801963894E-01
+ -6.0775555513432711E-01 -5.8871910151492357E-01 -5.6964670516210925E-01
+ -5.5054034145419384E-01 -5.3140198289400420E-01 -5.1223359885712216E-01
+ -4.9303715534152454E-01 -4.7381461471865871E-01 -4.5456793548599594E-01
+ -4.3529907202109619E-01 -4.1600997433722958E-01 -3.9670258784057655E-01
+ -3.7737885308905977E-01 -3.5804070555283940E-01 -3.3869007537649254E-01
+ -3.1932888714293051E-01 -2.9995905963908814E-01 -2.8058250562340359E-01
+ -2.6120113159514596E-01 -2.4181683756559055E-01 -2.2243151683111748E-01
+ -2.0304705574822290E-01 -1.8366533351051520E-01 -1.6428822192768777E-01
+ -1.4491758520653741E-01 -1.2555527973403002E-01 -1.0620315386245698E-01
+ -8.6863047696711840E-02 -6.7536792883705177E-02 -4.8226212403968072E-02
+ -2.8933120365441062E-02 -9.6593217995166562E-03  9.5933875406896737E-03
+  2.8823221379763092E-02  4.8028403117109104E-02  6.7207166021751572E-02
+  8.6357753424751757E-02  1.0547841890926418E-01  1.2456742649816743E-01
+  1.4362305083928831E-01  1.6264357738814822E-01  1.8162730258826187E-01
+  2.0057253404892283E-01  2.1947759072048253E-01  2.3834080306709199E-01
+  2.5716051323689482E-01  2.7593507522963484E-01  2.9466285506168560E-01
+  3.1334223092845914E-01  3.3197159336419818E-01  3.5054934539911792E-01
+  3.6907390271389490E-01  3.8754369379147979E-01  4.0595716006621857E-01
+  4.2431275607027924E-01  4.4260894957735347E-01  4.6084422174363554E-01
+  4.7901706724605864E-01  4.9712599441777727E-01  5.1516952538088867E-01
+  5.3314619617637649E-01  5.5105455689127236E-01  5.6889317178303067E-01
+  5.8666061940108627E-01  6.0435549270561895E-01  6.2197639918349545E-01
+  6.3952196096137637E-01  6.5699081491601707E-01  6.7438161278171260E-01
+  6.9169302125490806E-01  7.0892372209597110E-01  7.2607241222810437E-01
+  7.4313780383341754E-01  7.6011862444613909E-01  7.7701361704297101E-01
+  7.9382154013059558E-01  8.1054116783030972E-01  8.2717128995981204E-01
+  8.4371071211213078E-01  8.6015825573169047E-01  8.7651275818752461E-01
+  8.9277307284363927E-01  9.0893806912652697E-01  9.2500663258982296E-01
+  9.4097766497612911E-01  9.5685008427600060E-01  9.7262282478408602E-01
+  9.8829483715245603E-01  1.0038650884410953E+00  1.0193325621655909E+00
+  1.0346962583420032E+00  1.0499551935289431E+00  1.0651084008668548E+00
+  1.0801549301145164E+00  1.0950938476827643E+00  1.1099242366654536E+00
+  1.1246451968676703E+00  1.1392558448311949E+00  1.1537553138572358E+00
+  1.1681427540264471E+00  1.1824173322162344E+00  1.1965782321153695E+00
+  1.2106246542359251E+00  1.2245558159225371E+00  1.2383709513590246E+00
+  1.2520693115723605E+00  1.2656501644340292E+00  1.2791127946587706E+00
+  1.2924565038007401E+00  1.3056806102470881E+00  1.3187844492089864E+00
+  1.3317673727101151E+00  1.3446287495726243E+00  1.3573679654006008E+00
+  1.3699844225610363E+00  1.3824775401623479E+00  1.3948467540304350E+00
+  1.4070915166823250E+00  1.4192112972974005E+00  1.4312055816862541E+00
+  1.4430738722571661E+00  1.4548156879802503E+00  1.4664305643492737E+00
+  1.4779180533411744E+00  1.4892777233733134E+00  1.5005091592584581E+00
+  1.5116119621575486E+00  1.5225857495302484E+00  1.5334301550833171E+00
+  1.5441448287168156E+00  1.5547294364681861E+00  1.5651836604542109E+00
+  1.5755071988108953E+00  1.5856997656312841E+00  1.5957610909012403E+00
+  1.6056909204332204E+00  1.6154890157980619E+00  1.6251551542548148E+00
+  1.6346891286786398E+00  1.6440907474867983E+00  1.6533598345627778E+00
+  1.6624962291785497E+00  1.6714997859150109E+00  1.6803703745806311E+00
+  1.6891078801283284E+00  1.6977122025705984E+00  1.7061832568929400E+00
+  1.7145209729655928E+00  1.7227252954536045E+00  1.7307961837252976E+00
+  1.7387336117591023E+00  1.7465375680488457E+00  1.7542080555074799E+00
+  1.7617450913693076E+00  1.7691487070907119E+00  1.7764189482494444E+00
+  1.7835558744424673E+00  1.7905595591824193E+00  1.7974300897926945E+00
+  1.8041675673011903E+00  1.8107721063327484E+00  1.8172438350003095E+00
+  1.8235828947948252E+00  1.8297894404739343E+00  1.8358636399494648E+00
+  1.8418056741737634E+00  1.8476157370248951E+00  1.8532940351907394E+00
+  1.8588407880520139E+00  1.8642562275642551E+00  1.8695405981387876E+00
+  1.8746941565226960E+00  1.8797171716778636E+00  1.8846099246590651E+00
+  1.8893727084911751E+00  1.8940058280455085E+00  1.8985095999153154E+00
+  1.9028843522904826E+00  1.9071304248314460E+00  1.9112481685423530E+00
+  1.9152379456435078E+00  1.9191001294431260E+00  1.9228351042084282E+00
+  1.9264432650360890E+00  1.9299250177220935E+00  1.9332807786310116E+00
+  1.9365109745647211E+00  1.9396160426306164E+00  1.9425964301093228E+00
+  1.9454525943219443E+00  1.9481850024968792E+00  1.9507941316362318E+00
+  1.9532804683818270E+00  1.9556445088808931E+00  1.9578867586514002E+00
+  1.9600077324471168E+00  1.9620079541223783E+00  1.9638879564966187E+00
+  1.9656482812186844E+00  1.9672894786309552E+00  1.9688121076332921E+00
+  1.9702167355468565E+00  1.9715039379778045E+00  1.9726742986809047E+00
+  1.9737284094230736E+00  1.9746668698468917E+00  1.9754902873340978E+00
+  1.9761992768690915E+00  1.9767944609024797E+00  1.9772764692146740E+00
+  1.9776459387795793E+00  1.9779035136283816E+00  1.9780498447134836E+00
+  1.9780855897725691E+00  1.9780114131928705E+00  1.9778279858756178E+00
+  1.9775359851007228E+00  1.9771360943916998E+00  1.9766290033808560E+00
+  1.9760154076747714E+00  1.9752960087200915E+00  1.9744715136696396E+00
+  1.9735426352488969E+00  1.9725100916228453E+00  1.9713746062632054E+00
+  1.9701369078160877E+00  1.9687977299700750E+00  1.9673578113247627E+00
+  1.9658178952597631E+00  1.9641787298042104E+00  1.9624410675067587E+00
+  1.9606056653061263E+00  1.9586732844021746E+00  1.9566446901275456E+00
+  1.9545206518198992E+00  1.9523019426947250E+00  1.9499893397187802E+00
+  1.9475836234841719E+00  1.9450855780830569E+00  1.9424959909830297E+00
+  1.9398156529031829E+00  1.9370453576908619E+00  1.9341859021991197E+00
+  1.9312380861649203E+00  1.9282027120880454E+00  1.9250805851107966E+00
+  1.9218725128984206E+00  1.9185793055203568E+00  1.9152017753322368E+00
+  1.9117407368587287E+00  1.9081970066771770E+00  1.9045714033020746E+00
+  1.9008647470703903E+00  1.8970778600277476E+00  1.8932115658154598E+00
+  1.8892666895584527E+00  1.8852440577540766E+00  1.8811444981618100E+00
+  1.8769688396938784E+00  1.8727179123067861E+00  1.8683925468937870E+00
+  1.8639935751782819E+00  1.8595218296081686E+00  1.8549781432511465E+00
+  1.8503633496909828E+00  1.8456782829247549E+00  1.8409237772610749E+00
+  1.8361006672192881E+00  1.8312097874296791E+00  1.8262519725346795E+00
+  1.8212280570910728E+00  1.8161388754732275E+00  1.8109852617773352E+00
+  1.8057680497266972E+00  1.8004880725780179E+00  1.7951461630287515E+00
+  1.7897431531254877E+00  1.7842798741733801E+00  1.7787571566466334E+00
+  1.7731758301000398E+00  1.7675367230815715E+00  1.7618406630460450E+00
+  1.7560884762698481E+00  1.7502809877667358E+00  1.7444190212046915E+00
+  1.7385033988238785E+00  1.7325349413556497E+00  1.7265144679426536E+00
+  1.7204427960600048E+00  1.7143207414375576E+00  1.7081491179832353E+00
+  1.7019287377074694E+00  1.6956604106487150E+00  1.6893449448000464E+00
+  1.6829831460368432E+00  1.6765758180455776E+00  1.6701237622536578E+00
+  1.6636277777603805E+00  1.6570886612689664E+00  1.6505072070196753E+00
+  1.6438842067240027E+00  1.6372204494999631E+00  1.6305167218084600E+00
+  1.6237738073907215E+00  1.6169924872068213E+00  1.6101735393752821E+00
+  1.6033177391137348E+00  1.5964258586806652E+00  1.5894986673182210E+00
+  1.5825369311960817E+00  1.5755414133563939E+00  1.5685128736597724E+00
+  1.5614520687323445E+00  1.5543597519138470E+00  1.5472366732067875E+00
+  1.5400835792266245E+00  1.5329012131530166E+00  1.5256903146820786E+00
+  1.5184516199796929E+00  1.5111858616358300E+00  1.5038937686199041E+00
+  1.4965760662371352E+00  1.4892334760859323E+00  1.4818667160162733E+00
+  1.4744765000891027E+00  1.4670635385367001E+00  1.4596285377240625E+00
+  1.4521722001112602E+00  1.4446952242167732E+00  1.4371983045817935E+00
+  1.4296821317355048E+00  1.4221473921613170E+00  1.4145947682640529E+00
+  1.4070249383380780E+00  1.3994385765363799E+00  1.3918363528405757E+00
+  1.3842189330318466E+00  1.3765869786627918E+00  1.3689411470301918E+00
+  1.3612820911486814E+00  1.3536104597253229E+00  1.3459268971350640E+00
+  1.3382320433970745E+00  1.3305265341519763E+00  1.3228110006399181E+00
+  1.3150860696795292E+00  1.3073523636477113E+00  1.2996105004602900E+00
+  1.2918610935534829E+00  1.2841047518662132E+00  1.2763420798232379E+00
+  1.2685736773190814E+00  1.2608001397027815E+00  1.2530220577634295E+00
+  1.2452400177164924E+00  1.2374546011909142E+00  1.2296663852169976E+00
+  1.2218759422150325E+00  1.2140838399846856E+00  1.2062906416951353E+00
+  1.1984969058759407E+00  1.1907031864086386E+00  1.1829100325190511E+00
+  1.1751179887703169E+00  1.1673275950566124E+00  1.1595393865975663E+00
+  1.1517538939333705E+00  1.1439716429205378E+00  1.1361931547283517E+00
+  1.1284189458359632E+00  1.1206495280301307E+00  1.1128854084036015E+00
+  1.1051270893541294E+00  1.0973750685840999E+00  1.0896298391007846E+00
+  1.0818918892171783E+00  1.0741617025534469E+00  1.0664397580389515E+00
+  1.0587265299148527E+00  1.0510224877372789E+00  1.0433280963810505E+00
+  1.0356438160439587E+00  1.0279701022515833E+00  1.0203074058626398E+00
+  1.0126561730748438E+00  1.0050168454313040E+00  9.9738985982740569E-01
+  9.8977564851818922E-01  9.8217463912622782E-01  9.7458725464997531E-01
+  9.6701391347258081E-01  9.5945502937116678E-01  9.5191101152656510E-01
+  9.4438226453348373E-01  9.3686918841111522E-01  9.2937217861417909E-01
+  9.2189162604435948E-01  9.1442791706217286E-01  9.0698143349922755E-01
+  8.9955255267087397E-01  8.9214164738923674E-01  8.8474908597662871E-01
+  8.7737523227932679E-01  8.7002044568170356E-01  8.6268508112071374E-01
+  8.5536948910072330E-01  8.4807401570866436E-01  8.4079900262952612E-01
+  8.3354478716215630E-01  8.2631170223537298E-01  8.1910007642438121E-01
+  8.1191023396748296E-01  8.0474249478307192E-01  7.9759717448690071E-01
+  7.9047458440963414E-01  7.8337503161464694E-01  7.7629881891609531E-01
+  7.6924624489721716E-01  7.6221760392889104E-01  7.5521318618841471E-01
+  7.4823327767851844E-01  7.4127816024659376E-01  7.3434811160412783E-01
+  7.2744340534635266E-01  7.2056431097209128E-01  7.1371109390377829E-01
+  7.0688401550768309E-01  7.0008333311430382E-01  6.9330930003892799E-01
+  6.8656216560235506E-01  6.7984217515178436E-01  6.7314957008184551E-01
+  6.6648458785577891E-01  6.5984746202674494E-01  6.5323842225927564E-01
+  6.4665769435084142E-01  6.4010550025354496E-01  6.3358205809592261E-01
+  6.2708758220485272E-01  6.2062228312756984E-01  6.1418636765376977E-01
+  6.0778003883780873E-01  6.0140349602097787E-01  5.9505693485386968E-01
+  5.8874054731880288E-01  5.8245452175232626E-01  5.7619904286777979E-01
+  5.6997429177791414E-01  5.6378044601755917E-01  5.5761767956634489E-01
+  5.5148616287146168E-01  5.4538606287045377E-01  5.3931754301405077E-01
+  5.3328076328902729E-01  5.2727588024108063E-01  5.2130304699772656E-01
+  5.1536241329121724E-01  5.0945412548146074E-01  5.0357832657894608E-01
+  4.9773515626767562E-01  4.9192475092808757E-01  4.8614724365997852E-01
+  4.8040276430540430E-01  4.7469143947158016E-01  4.6901339255374769E-01
+  4.6336874375802961E-01  4.5775761012425903E-01  4.5218010554876725E-01
+  4.4663634080715303E-01  4.4112642357700743E-01  4.3565045846060219E-01
+  4.3020854700753092E-01  4.2480078773731067E-01  4.1942727616192904E-01
+  4.1408810480834524E-01  4.0878336324092696E-01  4.0351313808384148E-01
+  3.9827751304337528E-01  3.9307656893019932E-01  3.8791038368156461E-01
+  3.8277903238342892E-01  3.7768258729251464E-01  3.7262111785829699E-01
+  3.6759469074491230E-01  3.6260336985298880E-01  3.5764721634140556E-01
+  3.5272628864896050E-01  3.4784064251596269E-01  3.4299033100573578E-01
+  3.3817540452603856E-01  3.3339591085038950E-01  3.2865189513931042E-01
+  3.2394339996147303E-01  3.1927046531475067E-01  3.1463312864718046E-01
+  3.1003142487783014E-01  3.0546538641755816E-01  3.0093504318968584E-01
+  2.9644042265056736E-01  2.9198154981005453E-01  2.8755844725186547E-01
+  2.8317113515384706E-01  2.7881963130813714E-01  2.7450395114121989E-01
+  2.7022410773387495E-01  2.6598011184102688E-01  2.6177197191148038E-01
+  2.5759969410755557E-01  2.5346328232461229E-01  2.4936273821046573E-01
+  2.4529806118469683E-01  2.4126924845785361E-01  2.3727629505054260E-01
+  2.3331919381241029E-01  2.2939793544101822E-01  2.2551250850060886E-01
+  2.2166289944075906E-01  2.1784909261492680E-01  2.1407107029889036E-01
+  2.1032881270907308E-01  2.0662229802076548E-01  2.0295150238623580E-01
+  1.9931639995272982E-01  1.9571696288036691E-01  1.9215316135992766E-01
+  1.8862496363052944E-01  1.8513233599720463E-01  1.8167524284835948E-01
+  1.7825364667313928E-01  1.7486750807868121E-01  1.7151678580726445E-01
+  1.6820143675335786E-01  1.6492141598055957E-01  1.6167667673844016E-01
+  1.5846717047927905E-01  1.5529284687470229E-01  1.5215365383221788E-01
+  1.4904953751165578E-01  1.4598044234150398E-01  1.4294631103515068E-01
+  1.3994708460703006E-01  1.3698270238866872E-01  1.3405310204464038E-01
+  1.3115821958842741E-01  1.2829798939818696E-01  1.2547234423242679E-01
+  1.2268121524559099E-01  1.1992453200355697E-01  1.1720222249904123E-01
+  1.1451421316692052E-01  1.1186042889946683E-01  1.0924079306149771E-01
+  1.0665522750543925E-01  1.0410365258631189E-01  1.0158598717663309E-01
+  9.9102148681237803E-02  9.6652053052023040E-02  9.4235614802613624E-02
+  9.1852747022951070E-02  8.9503361393810446E-02  8.7187368201238610E-02
+  8.4904676350923317E-02  8.2655193382490180E-02  8.0438825483731061E-02
+  7.8255477504760418E-02  7.6105052972107068E-02  7.3987454102739991E-02
+  7.1902581818025710E-02  6.9850335757627072E-02  6.7830614293334562E-02
+  6.5843314542840967E-02  6.3888332383451804E-02  6.1965562465741482E-02
+  6.0074898227147649E-02  5.8216231905512165E-02  5.6389454552566304E-02
+  5.4594456047362259E-02  5.2831125109649553E-02  5.1099349313203167E-02
+  4.9399015099100142E-02  4.7730007788945129E-02  4.6092211598049514E-02
+  4.4485509648563577E-02  4.2909783982560068E-02  4.1364915575076044E-02
+  3.9850784347107225E-02  3.8367269178562313E-02  3.6914247921172427E-02
+  3.5491597411361014E-02  3.4099193483073512E-02  3.2736910980565588E-02
+  3.1404623771155472E-02  3.0102204757936294E-02  2.8829525892452582E-02
+  2.7586458187339558E-02  2.6372871728927907E-02  2.5188635689812989E-02
+  2.4033618341389763E-02  2.2907687066354925E-02  2.1810708371174339E-02
+  2.0742547898519349E-02  1.9703070439671403E-02  1.8692139946893234E-02
+  1.7709619545770262E-02  1.6755371547521134E-02  1.5829257461277935E-02
+  1.4931138006335110E-02  1.4060873124369764E-02  1.3218321991631888E-02
+  1.2403343031104663E-02  1.1615793924635342E-02  1.0855531625037142E-02
+  1.0122412368161854E-02  9.4162916849420599E-03  8.7370244134053199E-03
+  8.0844647106573121E-03  7.4584660648360718E-03  6.8588813070364386E-03
+  6.2855626232030696E-03  5.7383615659936426E-03  5.2171290666109729E-03
+  4.7217154466037276E-03  4.2519704296346021E-03  3.8077431532166335E-03
+  3.3888821804163851E-03  2.9952355115225220E-03  2.6266505956815248E-03
+  2.2829743424963031E-03  1.9640531335903149E-03  1.6697328341337624E-03
+  1.3998588043324393E-03  1.1542759108776749E-03  9.3282853835605615E-04
+  7.3536060061861334E-04  5.6171555210749098E-04  4.1173639913940632E-04
+  2.8526571114434734E-04  1.8214563185839163E-04  1.0221789046904681E-04
+  4.5323812711762403E-05  1.1304331916116085E-05  1.4504988400447902E-32
+===== TPROJECTOR 3 ===== #p(r), for p(r)/r*Ylm) )
+ 2  : radial mesh index
+  0.0000000000000000E+00  7.8893133048058090E-05  3.1556150588527585E-04
+  7.0997204146346939E-04  1.2620696176770566E-03  1.9717770768285401E-03
+  2.8389952388774681E-03  3.8636029184697740E-03  5.0454569457441924E-03
+  6.3843921909114568E-03  7.8802215926012699E-03  9.5327361899711742E-03
+  1.1341705158570747E-02  1.3306875849953681E-02  1.5427973835029666E-02
+  1.7704702951147032E-02  2.0136745352896591E-02  2.2723761566626095E-02
+  2.5465390548654130E-02  2.8361249747171528E-02  3.1410935167817344E-02
+  3.4614021442916233E-02  3.7970061904362626E-02  4.1478588660136900E-02
+  4.5139112674437834E-02  4.8951123851414639E-02  5.2914091122481730E-02
+  5.7027462537197864E-02  6.1290665357691052E-02  6.5703106156610333E-02
+  7.0264170918583377E-02  7.4973225145159902E-02  7.9829613963218984E-02
+  8.4832662236817680E-02  8.9981674682458976E-02  9.5275935987754273E-02
+  1.0071471093345663E-01  1.0629724451883976E-01  1.1202276209039715E-01
+  1.1789046947383425E-01  1.2389955310932776E-01  1.3004918019002307E-01
+  1.3633849880374291E-01  1.4276663807787662E-01  1.4933270832742163E-01
+  1.5603580120614635E-01  1.6287498986084370E-01  1.6984932908864331E-01
+  1.7695785549735110E-01  1.8419958766878258E-01  1.9157352632505700E-01
+  1.9907865449781850E-01  2.0671393770035007E-01  2.1447832410254286E-01
+  2.2237074470868948E-01  2.3039011353806105E-01  2.3853532780823311E-01
+  2.4680526812112361E-01  2.5519879865170259E-01  2.6371476733933896E-01
+  2.7235200608174204E-01  2.8110933093146062E-01  2.8998554229489798E-01
+  2.9897942513380504E-01  3.0808974916920717E-01  3.1731526908772789E-01
+  3.2665472475026236E-01  3.3610684140296365E-01  3.4567032989049523E-01
+  3.5534388687150842E-01  3.6512619503630223E-01  3.7501592332661737E-01
+  3.8501172715752657E-01  3.9511224864137057E-01  4.0531611681369822E-01
+  4.1562194786116446E-01  4.2602834535133893E-01  4.3653390046438140E-01
+  4.4713719222653453E-01  4.5783678774539172E-01  4.6863124244688725E-01
+  4.7951910031396472E-01  4.9049889412687780E-01  5.0156914570506861E-01
+  5.1272836615058326E-01  5.2397505609297113E-01  5.3530770593561927E-01
+  5.4672479610347524E-01  5.5822479729210817E-01  5.6980617071805661E-01
+  5.8146736837041602E-01  5.9320683326361434E-01  6.0502299969132700E-01
+  6.1691429348148019E-01  6.2887913225229120E-01  6.4091592566929712E-01
+  6.5302307570332097E-01  6.6519897688931984E-01  6.7744201658607528E-01
+  6.8975057523665861E-01  7.0212302662963688E-01  7.1455773816095725E-01
+  7.2705307109645878E-01  7.3960738083497046E-01  7.5221901717192907E-01
+  7.6488632456347772E-01  7.7760764239098989E-01  7.9038130522596362E-01
+  8.0320564309523990E-01  8.1607898174649107E-01  8.2899964291392980E-01
+  8.4196594458418228E-01  8.5497620126228335E-01  8.6802872423773025E-01
+  8.8112182185055743E-01  8.9425379975736896E-01  9.0742296119728738E-01
+  9.2062760725776016E-01  9.3386603714017924E-01  9.4713654842525941E-01
+  9.6043743733812592E-01  9.7376699901306052E-01  9.8712352775785983E-01
+  1.0005053173177478E+00  1.0139106611387998E+00  1.0273378526308281E+00
+  1.0407851854296741E+00  1.0542509536588620E+00  1.0677334521905668E+00
+  1.0812309769058448E+00  1.0947418249540770E+00  1.1082642950115804E+00
+  1.1217966875393397E+00  1.1353373050398088E+00  1.1488844523127348E+00
+  1.1624364367099607E+00  1.1759915683891580E+00  1.1895481605664417E+00
+  1.2031045297678249E+00  1.2166589960794636E+00  1.2302098833966499E+00
+  1.2437555196715042E+00  1.2572942371593268E+00  1.2708243726635615E+00
+  1.2843442677793273E+00  1.2978522691354790E+00  1.3113467286351435E+00
+  1.3248260036947035E+00  1.3382884574811758E+00  1.3517324591479440E+00
+  1.3651563840688079E+00  1.3785586140703077E+00  1.3919375376622800E+00
+  1.4052915502666088E+00  1.4186190544441282E+00  1.4319184601196469E+00
+  1.4451881848050399E+00  1.4584266538203907E+00  1.4716323005131264E+00
+  1.4848035664751207E+00  1.4979389017577309E+00  1.5110367650847132E+00
+  1.5240956240630155E+00  1.5371139553913755E+00  1.5500902450667171E+00
+  1.5630229885883009E+00  1.5759106911595939E+00  1.5887518678878318E+00
+  1.6015450439812382E+00  1.6142887549438696E+00  1.6269815467680593E+00
+  1.6396219761244231E+00  1.6522086105494065E+00  1.6647400286303351E+00
+  1.6772148201879515E+00  1.6896315864563911E+00  1.7019889402605963E+00
+  1.7142855061911249E+00  1.7265199207763289E+00  1.7386908326518837E+00
+  1.7507969027276422E+00  1.7628368043517848E+00  1.7748092234722495E+00
+  1.7867128587954155E+00  1.7985464219420211E+00  1.8103086376002850E+00
+  1.8219982436762345E+00  1.8336139914411855E+00  1.8451546456763943E+00
+  1.8566189848148253E+00  1.8680058010800467E+00  1.8793139006222235E+00
+  1.8905421036511894E+00  1.9016892445665841E+00  1.9127541720850538E+00
+  1.9237357493644767E+00  1.9346328541252180E+00  1.9454443787683993E+00
+  1.9561692304911573E+00  1.9668063313989037E+00  1.9773546186145512E+00
+  1.9878130443847064E+00  1.9981805761828284E+00  2.0084561968093246E+00
+  2.0186389044885957E+00  2.0287277129630086E+00  2.0387216515837947E+00
+  2.0486197653988785E+00  2.0584211152376044E+00  2.0681247777923910E+00
+  2.0777298456972795E+00  2.0872354276033924E+00  2.0966406482512929E+00
+  2.1059446485402376E+00  2.1151465855943332E+00  2.1242456328255890E+00
+  2.1332409799938690E+00  2.1421318332637336E+00  2.1509174152581978E+00
+  2.1595969651093778E+00  2.1681697385060463E+00  2.1766350077381031E+00
+  2.1849920617379506E+00  2.1932402061187948E+00  2.2013787632098660E+00
+  2.2094070720885695E+00  2.2173244886095742E+00  2.2251303854308491E+00
+  2.2328241520366436E+00  2.2404051947574399E+00  2.2478729367868708E+00
+  2.2552268181956179E+00  2.2624662959423030E+00  2.2695908438813852E+00
+  2.2765999527680667E+00  2.2834931302602328E+00  2.2902699009174272E+00
+  2.2969298061968866E+00  2.3034724044466386E+00  2.3098972708956884E+00
+  2.3162039976413058E+00  2.3223921936334144E+00  2.3284614846561342E+00
+  2.3344115133064540E+00  2.3402419389700833E+00  2.3459524377944776E+00
+  2.3515427026590827E+00  2.3570124431427879E+00  2.3623613854886316E+00
+  2.3675892725657661E+00  2.3726958638287083E+00  2.3776809352739035E+00
+  2.3825442793935978E+00  2.3872857051270842E+00  2.3919050378093085E+00
+  2.3964021191168716E+00  2.4007768070114590E+00  2.4050289756807128E+00
+  2.4091585154765691E+00  2.4131653328510962E+00  2.4170493502898514E+00
+  2.4208105062427769E+00  2.4244487550526848E+00  2.4279640668813265E+00
+  2.4313564276330988E+00  2.4346258388764017E+00  2.4377723177626747E+00
+  2.4407958969431540E+00  2.4436966244833669E+00  2.4464745637753857E+00
+  2.4491297934478977E+00  2.4516624072740876E+00  2.4540725140773900E+00
+  2.4563602376351312E+00  2.4585257165800782E+00  2.4605691042999567E+00
+  2.4624905688349399E+00  2.4642902927731596E+00  2.4659684731442559E+00
+  2.4675253213110127E+00  2.4689610628590981E+00  2.4702759374849563E+00
+  2.4714701988818728E+00  2.4725441146242431E+00  2.4734979660500964E+00
+  2.4743320481418904E+00  2.4750466694056139E+00  2.4756421517482483E+00
+  2.4761188303535846E+00  2.4764770535564797E+00  2.4767171827155425E+00
+  2.4768395920843096E+00  2.4768446686809407E+00  2.4767328121564618E+00
+  2.4765044346615990E+00  2.4761599607122311E+00  2.4756998270535107E+00
+  2.4751244825226659E+00  2.4744343879105339E+00  2.4736300158218665E+00
+  2.4727118505344290E+00  2.4716803878569347E+00  2.4705361349858572E+00
+  2.4692796103611361E+00  2.4679113435208464E+00  2.4664318749548224E+00
+  2.4648417559573170E+00  2.4631415484787000E+00  2.4613318249762450E+00
+  2.4594131682640401E+00  2.4573861713620495E+00  2.4552514373443781E+00
+  2.4530095791867588E+00  2.4506612196133046E+00  2.4482069909425630E+00
+  2.4456475349329052E+00  2.4429835026272815E+00  2.4402155541973971E+00
+  2.4373443587873109E+00  2.4343705943565221E+00  2.4312949475225687E+00
+  2.4281181134031682E+00  2.4248407954579387E+00  2.4214637053297459E+00
+  2.4179875626856830E+00  2.4144130950577529E+00  2.4107410376832581E+00
+  2.4069721333449481E+00  2.4031071322109487E+00  2.3991467916745206E+00
+  2.3950918761936610E+00  2.3909431571305979E+00  2.3867014125912034E+00
+  2.3823674272643620E+00  2.3779419922613201E+00  2.3734259049550501E+00
+  2.3688199688196785E+00  2.3641249932699768E+00  2.3593417935009842E+00
+  2.3544711903277564E+00  2.3495140100253096E+00  2.3444710841687546E+00
+  2.3393432494736759E+00  2.3341313476367813E+00  2.3288362251768464E+00
+  2.3234587332759800E+00  2.3179997276212592E+00  2.3124600682467413E+00
+  2.3068406193758917E+00  2.3011422492644580E+00  2.2953658300438167E+00
+  2.2895122375648125E+00  2.2835823512421385E+00  2.2775770538992535E+00
+  2.2714972316138931E+00  2.2653437735641857E+00  2.2591175718754037E+00
+  2.2528195214673676E+00  2.2464505199025484E+00  2.2400114672348699E+00
+  2.2335032658592509E+00  2.2269268203619097E+00  2.2202830373714475E+00
+  2.2135728254107412E+00  2.2067970947496751E+00  2.1999567572587151E+00
+  2.1930527262633674E+00  2.1860859163995352E+00  2.1790572434697917E+00
+  2.1719676243006005E+00  2.1648179766004998E+00  2.1576092188192666E+00
+  2.1503422700080854E+00  2.1430180496807489E+00  2.1356374776758873E+00
+  2.1282014740202784E+00  2.1207109587932220E+00  2.1131668519920281E+00
+  2.1055700733986109E+00  2.0979215424472288E+00  2.0902221780933625E+00
+  2.0824728986837777E+00  2.0746746218277590E+00  2.0668282642695535E+00
+  2.0589347417620250E+00  2.0509949689415428E+00  2.0430098592041137E+00
+  2.0349803245827705E+00  2.0269072756262458E+00  2.0187916212789188E+00
+  2.0106342687620695E+00  2.0024361234564418E+00  1.9941980887861397E+00
+  1.9859210661038429E+00  1.9776059545773852E+00  1.9692536510776852E+00
+  1.9608650500680445E+00  1.9524410434948238E+00  1.9439825206795169E+00
+  1.9354903682122080E+00  1.9269654698464460E+00  1.9184087063955293E+00
+  1.9098209556302141E+00  1.9012030921778571E+00  1.8925559874229860E+00
+  1.8838805094093267E+00  1.8751775227432739E+00  1.8664478884988256E+00
+  1.8576924641239680E+00  1.8489121033485436E+00  1.8401076560935778E+00
+  1.8312799683820975E+00  1.8224298822514182E+00  1.8135582356669253E+00
+  1.8046658624373357E+00  1.7957535921314627E+00  1.7868222499964628E+00
+  1.7778726568775871E+00  1.7689056291394243E+00  1.7599219785886544E+00
+  1.7509225123982917E+00  1.7419080330334322E+00  1.7328793381785108E+00
+  1.7238372206660535E+00  1.7147824684069295E+00  1.7057158643221111E+00
+  1.6966381862759352E+00  1.6875502070108503E+00  1.6784526940836866E+00
+  1.6693464098033901E+00  1.6602321111702771E+00  1.6511105498167662E+00
+  1.6419824719495970E+00  1.6328486182935418E+00  1.6237097240365925E+00
+  1.6145665187766252E+00  1.6054197264695429E+00  1.5962700653788771E+00
+  1.5871182480268651E+00  1.5779649811469776E+00  1.5688109656379066E+00
+  1.5596568965189983E+00  1.5505034628871242E+00  1.5413513478749976E+00
+  1.5322012286109135E+00  1.5230537761799132E+00  1.5139096555863674E+00
+  1.5047695257179627E+00  1.4956340393110985E+00  1.4865038429176740E+00
+  1.4773795768732525E+00  1.4682618752666245E+00  1.4591513659107189E+00
+  1.4500486703148896E+00  1.4409544036585502E+00  1.4318691747661481E+00
+  1.4227935860834802E+00  1.4137282336553303E+00  1.4046737071044189E+00
+  1.3956305896116594E+00  1.3865994578977145E+00  1.3775808822058329E+00
+  1.3685754262859591E+00  1.3595836473801128E+00  1.3506060962090187E+00
+  1.3416433169599769E+00  1.3326958472759696E+00  1.3237642182459834E+00
+  1.3148489543965423E+00  1.3059505736844370E+00  1.2970695874906455E+00
+  1.2882065006154160E+00  1.2793618112745184E+00  1.2705360110966515E+00
+  1.2617295851219759E+00  1.2529430118017792E+00  1.2441767629992504E+00
+  1.2354313039913598E+00  1.2267070934718207E+00  1.2180045835551254E+00
+  1.2093242197816489E+00  1.2006664411237948E+00  1.1920316799931854E+00
+  1.1834203622488602E+00  1.1748329072065005E+00  1.1662697276486382E+00
+  1.1577312298358509E+00  1.1492178135189295E+00  1.1407298719519945E+00
+  1.1322677919065620E+00  1.1238319536865304E+00  1.1154227311440925E+00
+  1.1070404916965362E+00  1.0986855963439430E+00  1.0903583996877533E+00
+  1.0820592499501958E+00  1.0737884889945613E+00  1.0655464523463067E+00
+  1.0573334692149787E+00  1.0491498625169451E+00  1.0409959488989073E+00
+  1.0328720387621970E+00  1.0247784362878356E+00  1.0167154394623334E+00
+  1.0086833401042334E+00  1.0006824238913679E+00  9.9271297038882589E-01
+  9.8477525307761093E-01  9.7686953938397880E-01  9.6899609070943593E-01
+  9.6115516246139676E-01  9.5334700408447037E-01  9.4557185909236874E-01
+  9.3782996510043715E-01  9.3012155385876205E-01  9.2244685128587367E-01
+  9.1480607750301535E-01  9.0719944686895859E-01  8.9962716801536735E-01
+  8.9208944388269029E-01  8.8458647175655858E-01  8.7711844330469002E-01
+  8.6968554461428205E-01  8.6228795622986920E-01  8.5492585319165337E-01
+  8.4759940507426823E-01  8.4030877602599019E-01  8.3305412480835705E-01
+  8.2583560483620710E-01  8.1865336421810642E-01  8.1150754579715589E-01
+  8.0439828719217443E-01  7.9732572083923592E-01  7.9028997403354984E-01
+  7.8329116897167073E-01  7.7632942279403416E-01  7.6940484762779393E-01
+  7.6251755062995352E-01  7.5566763403078419E-01  7.4885519517751187E-01
+  7.4208032657826006E-01  7.3534311594624446E-01  7.2864364624419720E-01
+  7.2198199572901833E-01  7.1535823799663822E-01  7.0877244202708145E-01
+  7.0222467222971507E-01  6.9571498848867985E-01  6.8924344620848943E-01
+  6.8281009635977929E-01  6.7641498552520596E-01  6.7005815594547635E-01
+  6.6373964556550791E-01  6.5745948808069277E-01  6.5121771298326980E-01
+  6.4501434560879001E-01  6.3884940718265915E-01  6.3272291486675891E-01
+  6.2663488180612681E-01  6.2058531717568644E-01  6.1457422622702584E-01
+  6.0860161033520588E-01  6.0266746704559293E-01  5.9677179012070514E-01
+  5.9091456958706812E-01  5.8509579178206061E-01  5.7931543940075392E-01
+  5.7357349154272441E-01  5.6786992375884260E-01  5.6220470809801470E-01
+  5.5657781315388610E-01  5.5098920411148500E-01  5.4543884279380173E-01
+  5.3992668770829833E-01  5.3445269409334240E-01  5.2901681396454492E-01
+  5.2361899616101115E-01  5.1825918639148760E-01  5.1293732728039743E-01
+  5.0765335841375947E-01  5.0240721638498442E-01  4.9719883484054067E-01
+  4.9202814452547988E-01  4.8689507332881887E-01  4.8179954632877364E-01
+  4.7674148583782955E-01  4.7172081144765321E-01  4.6673744007383156E-01
+  4.6179128600043418E-01  4.5688226092439499E-01  4.5201027399970645E-01
+  4.4717523188141767E-01  4.4237703876943285E-01  4.3761559645210996E-01
+  4.3289080434964194E-01  4.2820255955722986E-01  4.2355075688802912E-01
+  4.1893528891587628E-01  4.1435604601777992E-01  4.0981291641618228E-01
+  4.0530578622097629E-01  4.0083453947128195E-01  3.9639905817697307E-01
+  3.9199922235995321E-01  3.8763491009517020E-01  3.8330599755137595E-01
+  3.7901235903161828E-01  3.7475386701346519E-01  3.7053039218895639E-01
+  3.6634180350428031E-01  3.6218796819917271E-01  3.5806875184603215E-01
+  3.5398401838874843E-01  3.4993363018124596E-01  3.4591744802573260E-01
+  3.4193533121065683E-01  3.3798713754836568E-01  3.3407272341246202E-01
+  3.3019194377486294E-01  3.2634465224255083E-01  3.2253070109401794E-01
+  3.1874994131540019E-01  3.1500222263630340E-01  3.1128739356531054E-01
+  3.0760530142517872E-01  3.0395579238771381E-01  3.0033871150833219E-01
+  2.9675390276029434E-01  2.9320120906862235E-01  2.8968047234369165E-01
+  2.8619153351449550E-01  2.8273423256158625E-01  2.7930840854968758E-01
+  2.7591389965997870E-01  2.7255054322204675E-01  2.6921817574551288E-01
+  2.6591663295132234E-01  2.6264574980270466E-01  2.5940536053580132E-01
+  2.5619529868995944E-01  2.5301539713769122E-01  2.4986548811429912E-01
+  2.4674540324716657E-01  2.4365497358471405E-01  2.4059402962501886E-01
+  2.3756240134410228E-01  2.3455991822387681E-01  2.3158640927976193E-01
+  2.2864170308796444E-01  2.2572562781242178E-01  2.2283801123141125E-01
+  2.1997868076382632E-01  2.1714746349511596E-01  2.1434418620289417E-01
+  2.1156867538221125E-01  2.0882075727049759E-01  2.0610025787217176E-01
+  2.0340700298291961E-01  2.0074081821364145E-01  1.9810152901406955E-01
+  1.9548896069605715E-01  1.9290293845654041E-01  1.9034328740017148E-01
+  1.8780983256162589E-01  1.8530239892758724E-01  1.8282081145840576E-01
+  1.8036489510943415E-01  1.7793447485204439E-01  1.7552937569432228E-01
+  1.7314942270144409E-01  1.7079444101573507E-01  1.6846425587641406E-01
+  1.6615869263902056E-01  1.6387757679453077E-01  1.6162073398816307E-01
+  1.5938799003786988E-01  1.5717917095252512E-01  1.5499410294980340E-01
+  1.5283261247375449E-01  1.5069452621207358E-01  1.4857967111307213E-01
+  1.4648787440234787E-01  1.4441896359915654E-01  1.4237276653248893E-01
+  1.4034911135685341E-01  1.3834782656776548E-01  1.3636874101694904E-01
+  1.3441168392724770E-01  1.3247648490725070E-01  1.3056297396563468E-01
+  1.2867098152522399E-01  1.2680033843677010E-01  1.2495087599245300E-01
+  1.2312242593910845E-01  1.2131482049117956E-01  1.1952789234339935E-01
+  1.1776147468320164E-01  1.1601540120286680E-01  1.1428950611140180E-01
+  1.1258362414615868E-01  1.1089759058419188E-01  1.0923124125335758E-01
+  1.0758441254315802E-01  1.0595694141533335E-01  1.0434866541419935E-01
+  1.0275942267673963E-01  1.0118905194245065E-01  9.9637392562942143E-02
+  9.8104284511295756E-02  9.6589568391185612E-02  9.5093085445761227E-02
+  9.3614677566296392E-02  9.2154187300605220E-02  9.0711457861229819E-02
+  8.9286333133399412E-02  8.7878657682765982E-02  8.6488276762916511E-02
+  8.5115036322665455E-02  8.3758783013130250E-02  8.2419364194591241E-02
+  8.1096627943139460E-02  7.9790423057113022E-02  7.8500599063327681E-02
+  7.7227006223099998E-02  7.5969495538069184E-02  7.4727918755817732E-02
+  7.3502128375294462E-02  7.2291977652041109E-02  7.1097320603227127E-02
+  6.9918012012492647E-02  6.8753907434603495E-02  6.7604863199920290E-02
+  6.6470736418684645E-02  6.5351384985123537E-02  6.4246667581374900E-02
+  6.3156443681238281E-02  6.2080573553750275E-02  6.1018918266588833E-02
+  5.9971339689309046E-02  5.8937700496411567E-02  5.7917864170247350E-02
+  5.6911695003759345E-02  5.5919058103065883E-02  5.4939819389885514E-02
+  5.3973845603807517E-02  5.3021004304410278E-02  5.2081163873227546E-02
+  5.1154193515568568E-02  5.0239963262191392E-02  4.9338343970832997E-02
+  4.8449207327597714E-02  4.7572425848207395E-02  4.6707872879114154E-02
+  4.5855422598479238E-02  4.5014950017018648E-02  4.4186330978719754E-02
+  4.3369442161428878E-02  4.2564161077313985E-02  4.1770366073203405E-02
+  4.0987936330802756E-02  4.0216751866793105E-02  3.9456693532811754E-02
+  3.8707643015317698E-02  3.7969482835343980E-02  3.7242096348139617E-02
+  3.6525367742701847E-02  3.5819182041202102E-02  3.5123425098306849E-02
+  3.4437983600395794E-02  3.3762745064678683E-02  3.3097597838213970E-02
+  3.2442431096830045E-02  3.1797134843951372E-02  3.1161599909331997E-02
+  3.0535717947697924E-02  2.9919381437299331E-02  2.9312483678376411E-02
+  2.8714918791539399E-02  2.8126581716064386E-02  2.7547368208107888E-02
+  2.6977174838840927E-02  2.6415898992505078E-02  2.5863438864391786E-02
+  2.5319693458746757E-02  2.4784562586601857E-02  2.4257946863534927E-02
+  2.3739747707360617E-02  2.3229867335752899E-02  2.2728208763801223E-02
+  2.2234675801502176E-02  2.1749173051188161E-02  2.1271605904894447E-02
+  2.0801880541666332E-02  2.0339903924808243E-02  1.9885583799076047E-02
+  1.9438828687813946E-02  1.8999547890037893E-02  1.8567651477466914E-02
+  1.8143050291503277E-02  1.7725655940163940E-02  1.7315380794963874E-02
+  1.6912137987752877E-02  1.6515841407507705E-02  1.6126405697080543E-02
+  1.5743746249904877E-02  1.5367779206661185E-02  1.4998421451902099E-02
+  1.4635590610640251E-02  1.4279205044898617E-02  1.3929183850225353E-02
+  1.3585446852174327E-02  1.3247914602752110E-02  1.2916508376833519E-02
+  1.2591150168546032E-02  1.2271762687624782E-02  1.1958269355739097E-02
+  1.1650594302792023E-02  1.1348662363193386E-02  1.1052399072108161E-02
+  1.0761730661680955E-02  1.0476584057237405E-02  1.0196886873464114E-02
+  9.9225674105679132E-03  9.6535546504152581E-03  9.3897782526530665E-03
+  9.1311685508120091E-03  8.8776565483931168E-03  8.6291739149384847E-03
+  8.3856529820874708E-03  8.1470267396189771E-03  7.9132288314808907E-03
+  7.6841935518072273E-03  7.4598558409245223E-03  7.2401512813478428E-03
+  7.0250160937672191E-03  6.8143871330256945E-03  6.6082018840895387E-03
+  6.4063984580114549E-03  6.2089155878878371E-03  6.0156926248102881E-03
+  5.8266695338127080E-03  5.6417868898144680E-03  5.4609858735604807E-03
+  5.2842082675585546E-03  5.1113964520152402E-03  4.9424934007705470E-03
+  4.7774426772320593E-03  4.6161884303096007E-03  4.4586753903504400E-03
+  4.3048488650763231E-03  4.1546547355223113E-03  4.0080394519786287E-03
+  3.8649500299355348E-03  3.7253340460322274E-03  3.5891396340101494E-03
+  3.4563154806712478E-03  3.3268108218415964E-03  3.2005754383412385E-03
+  3.0775596519604658E-03  2.9577143214430117E-03  2.8409908384768399E-03
+  2.7273411236928965E-03  2.6167176226721193E-03  2.5090733019615028E-03
+  2.4043616450992273E-03  2.3025366486496852E-03  2.2035528182484244E-03
+  2.1073651646577045E-03  2.0139291998329313E-03  1.9232009330002252E-03
+  1.8351368667457585E-03  1.7496939931169251E-03  1.6668297897358762E-03
+  1.5865022159256303E-03  1.5086697088491819E-03  1.4332911796618246E-03
+  1.3603260096770125E-03  1.2897340465461008E-03  1.2214756004521063E-03
+  1.1555114403179118E-03  1.0918027900291268E-03  1.0303113246717139E-03
+  9.7099916678480987E-04  9.1382888262888100E-04  8.5876347846944865E-04
+  8.0576639687652033E-04  7.5480151304006349E-04  7.0583313110162218E-04
+  6.5882598050226243E-04  6.1374521234703716E-04  5.7055639578616573E-04
+  5.2922551441305851E-04  4.8971896267929055E-04  4.5200354232678903E-04
+  4.1604645883722033E-04  3.8181531789882481E-04  3.4927812189078345E-04
+  3.1840326638515957E-04  2.8915953666662145E-04  2.6151610426999644E-04
+  2.3544252353575385E-04  2.1090872818347036E-04  1.8788502790341389E-04
+  1.6634210496628470E-04  1.4625101085113682E-04  1.2758316289165989E-04
+  1.1031034094070022E-04  9.4404684053237936E-05  7.9838687187732503E-05
+  6.6585197925946574E-05  5.4617413211247068E-05  4.3908876105395114E-05
+  3.4433472563879494E-05  2.6165428229766701E-05  1.9079305246100275E-05
+  1.3149999086837958E-05  8.3527354063347283E-06  4.6630669073541409E-06
+  2.0568702276006851E-06  5.1034284475699811E-07  6.5143657374353893E-34
+===== TPROJECTOR 4 ===== #p(r), for p(r)/r*Ylm) )
+ 2  : radial mesh index
+  0.0000000000000000E+00 -2.3092245525474500E-04 -9.2364071670721331E-04
+ -2.0780074822670572E-03 -3.6937772850575324E-03 -5.7706065483496584E-03
+ -8.3080536624505329E-03 -1.1305579083523901E-02 -1.4762545454319129E-02
+ -1.8678217746778046E-02 -2.3051763426483740E-02 -2.7882252638909366E-02
+ -3.3168658417419977E-02 -3.8909856912974397E-02 -4.5104627645468888E-02
+ -5.1751653776658760E-02 -5.8849522404588996E-02 -6.6396724879458788E-02
+ -7.4391657140839909E-02 -8.2832620076163682E-02 -9.1717819900385675E-02
+ -1.0104536855673087E-01 -1.1081328413841934E-01 -1.2101949133126431E-01
+ -1.3166182187703049E-01 -1.4273801505743611E-01 -1.5424571819867511E-01
+ -1.6618248719633233E-01 -1.7854578706055882E-01 -1.9133299248136829E-01
+ -2.0454138841391364E-01 -2.1816817068359232E-01 -2.3221044661083115E-01
+ -2.4666523565539020E-01 -2.6152947008002320E-01 -2.7679999563332719E-01
+ -2.9247357225160964E-01 -3.0854687477959303E-01 -3.2501649370977870E-01
+ -3.4187893594028057E-01 -3.5913062555093855E-01 -3.7676790459751547E-01
+ -3.9478703392377917E-01 -4.1318419399126094E-01 -4.3195548572648668E-01
+ -4.5109693138546419E-01 -4.7060447543520628E-01 -4.9047398545207838E-01
+ -5.1070125303672986E-01 -5.3128199474539162E-01 -5.5221185303729947E-01
+ -5.7348639723800754E-01 -5.9510112451835184E-01 -6.1705146088881124E-01
+ -6.3933276220902768E-01 -6.6194031521222152E-01 -6.8486933854425247E-01
+ -7.0811498381706683E-01 -7.3167233667625919E-01 -7.5553641788249282E-01
+ -7.7970218440649908E-01 -8.0416453053739123E-01 -8.2891828900400633E-01
+ -8.5395823210900368E-01 -8.7927907287543616E-01 -9.0487546620550185E-01
+ -9.3074201005119817E-01 -9.5687324659657791E-01 -9.8326366345132388E-01
+ -1.0099076948553301E+00 -1.0367997228940131E+00 -1.0639340787240255E+00
+ -1.0913050438090932E+00 -1.1189068511656546E+00 -1.1467336866179951E+00
+ -1.1747796900625820E+00 -1.2030389567412556E+00 -1.2315055385230103E+00
+ -1.2601734451939917E+00 -1.2890366457554532E+00 -1.3180890697292962E+00
+ -1.3473246084709176E+00 -1.3767371164890174E+00 -1.4063204127720452E+00
+ -1.4360682821209791E+00 -1.4659744764880813E+00 -1.4960327163213294E+00
+ -1.5262366919141770E+00 -1.5565800647603345E+00 -1.5870564689132074E+00
+ -1.6176595123497091E+00 -1.6483827783380602E+00 -1.6792198268092953E+00
+ -1.7101641957321081E+00 -1.7412094024907181E+00 -1.7723489452654202E+00
+ -1.8035763044155000E+00 -1.8348849438641408E+00 -1.8662683124850443E+00
+ -1.8977198454903823E+00 -1.9292329658197818E+00 -1.9608010855299836E+00
+ -1.9924176071848620E+00 -2.0240759252454583E+00 -2.0557694274597100E+00
+ -2.0874914962515336E+00 -2.1192355101089371E+00 -2.1509948449708283E+00
+ -2.1827628756121977E+00 -2.2145329770273325E+00 -2.2462985258107540E+00
+ -2.2780529015355406E+00 -2.3097894881287213E+00 -2.3415016752434030E+00
+ -2.3731828596273217E+00 -2.4048264464874971E+00 -2.4364258508506591E+00
+ -2.4679744989191561E+00 -2.4994658294219962E+00 -2.5308932949607343E+00
+ -2.5622503633498774E+00 -2.5935305189515185E+00 -2.6247272640038588E+00
+ -2.6558341199433548E+00 -2.6868446287201464E+00 -2.7177523541065041E+00
+ -2.7485508829979510E+00 -2.7792338267068182E+00 -2.8097948222479019E+00
+ -2.8402275336159351E+00 -2.8705256530545995E+00 -2.9006829023167855E+00
+ -2.9306930339158210E+00 -2.9605498323673847E+00 -2.9902471154218309E+00
+ -3.0197787352866463E+00 -3.0491385798387896E+00 -3.0783205738266113E+00
+ -3.1073186800611201E+00 -3.1361269005963273E+00 -3.1647392778984065E+00
+ -3.1931498960034181E+00 -3.2213528816633445E+00 -3.2493424054802231E+00
+ -3.2771126830280477E+00 -3.3046579759623231E+00 -3.3319725931169164E+00
+ -3.3590508915880659E+00 -3.3858872778052596E+00 -3.4124762085887936E+00
+ -3.4388121921937786E+00 -3.4648897893403690E+00 -3.4907036142300294E+00
+ -3.5162483355475969E+00 -3.5415186774489733E+00 -3.5665094205342154E+00
+ -3.5912154028058514E+00 -3.6156315206121961E+00 -3.6397527295755561E+00
+ -3.6635740455050327E+00 -3.6870905452938589E+00 -3.7102973678010116E+00
+ -3.7331897147169690E+00 -3.7557628514134658E+00 -3.7780121077770130E+00
+ -3.7999328790261435E+00 -3.8215206265121191E+00 -3.8427708785030354E+00
+ -3.8636792309511212E+00 -3.8842413482431684E+00 -3.9044529639338794E+00
+ -3.9243098814620794E+00 -3.9438079748496122E+00 -3.9629431893828539E+00
+ -3.9817115422766913E+00 -4.0001091233208976E+00 -4.0181320955087454E+00
+ -4.0357766956478365E+00 -4.0530392349529816E+00 -4.0699160996211026E+00
+ -4.0864037513880227E+00 -4.1024987280671166E+00 -4.1181976440697055E+00
+ -4.1334971909071685E+00 -4.1483941376746678E+00 -4.1628853315164553E+00
+ -4.1769676980727022E+00 -4.1906382419078163E+00 -4.2038940469201727E+00
+ -4.2167322767332420E+00 -4.2291501750680940E+00 -4.2411450660972134E+00
+ -4.2527143547796520E+00 -4.2638555271774399E+00 -4.2745661507533095E+00
+ -4.2848438746496686E+00 -4.2946864299488370E+00 -4.3040916299145859E+00
+ -4.3130573702148931E+00 -4.3215816291260536E+00 -4.3296624677180366E+00
+ -4.3372980300211870E+00 -4.3444865431742805E+00 -4.3512263175539552E+00
+ -4.3575157468855368E+00 -4.3633533083353591E+00 -4.3687375625845482E+00
+ -4.3736671538843437E+00 -4.3781408100930719E+00 -4.3821573426947262E+00
+ -4.3857156467993006E+00 -4.3888147011249075E+00 -4.3914535679617410E+00
+ -4.3936313931179969E+00 -4.3953474058478053E+00 -4.3966009187612709E+00
+ -4.3973913277166838E+00 -4.3977181116950650E+00 -4.3975808326570451E+00
+ -4.3969791353822689E+00 -4.3959127472913666E+00 -4.3943814782506516E+00
+ -4.3923852203596239E+00 -4.3899239477214183E+00 -4.3869977161963050E+00
+ -4.3836066631383872E+00 -4.3797510071156074E+00 -4.3754310476132137E+00
+ -4.3706471647208049E+00 -4.3653998188031222E+00 -4.3596895501547044E+00
+ -4.3535169786385683E+00 -4.3468828033090743E+00 -4.3397878020191296E+00
+ -4.3322328310118845E+00 -4.3242188244970645E+00 -4.3157467942121537E+00
+ -4.3068178289685584E+00 -4.2974330941829244E+00 -4.2875938313938295E+00
+ -4.2773013577639416E+00 -4.2665570655679250E+00 -4.2553624216662289E+00
+ -4.2437189669648978E+00 -4.2316283158617178E+00 -4.2190921556787604E+00
+ -4.2061122460816307E+00 -4.1926904184855065E+00 -4.1788285754482910E+00
+ -4.1645286900509770E+00 -4.1497928052654798E+00 -4.1346230333101728E+00
+ -4.1190215549932390E+00 -4.1029906190441832E+00 -4.0865325414336002E+00
+ -4.0696497046814937E+00 -4.0523445571543206E+00 -4.0346196123510047E+00
+ -4.0164774481781444E+00 -3.9979207062146154E+00 -3.9789520909658092E+00
+ -3.9595743691077412E+00 -3.9397903687212543E+00 -3.9196029785165187E+00
+ -3.8990151470481118E+00 -3.8780298819208849E+00 -3.8566502489868228E+00
+ -3.8348793715331895E+00 -3.8127204294621517E+00 -3.7901766584621330E+00
+ -3.7672513491711617E+00 -3.7439478463323708E+00 -3.7202695479420131E+00
+ -3.6962199043901198E+00 -3.6718024175941117E+00 -3.6470206401255809E+00
+ -3.6218781743304933E+00 -3.5963786714430350E+00 -3.5705258306933692E+00
+ -3.5443233984095617E+00 -3.5177751671138529E+00 -3.4908849746136248E+00
+ -3.4636567030871861E+00 -3.4360942781647270E+00 -3.4082016680046219E+00
+ -3.3799828823653519E+00 -3.3514419716732733E+00 -3.3225830260864933E+00
+ -3.2934101745550897E+00 -3.2639275838779223E+00 -3.2341394577562617E+00
+ -3.2040500358444959E+00 -3.1736635927981443E+00 -3.1429844373194218E+00
+ -3.1120169112006075E+00 -3.0807653883654211E+00 -3.0492342739087017E+00
+ -3.0174280031345551E+00 -2.9853510405932817E+00 -2.9530078791172585E+00
+ -2.9204030388560196E+00 -2.8875410663108285E+00 -2.8544265333688750E+00
+ -2.8210640363374191E+00 -2.7874581949780404E+00 -2.7536136515412557E+00
+ -2.7195350698017569E+00 -2.6852271340944105E+00 -2.6506945483513364E+00
+ -2.6159420351402209E+00 -2.5809743347041150E+00 -2.5457962040029267E+00
+ -2.5104124157568237E+00 -2.4748277574917550E+00 -2.4390470305873260E+00
+ -2.4030750493271977E+00 -2.3669166399522674E+00 -2.3305766397167749E+00
+ -2.2940598959476159E+00 -2.2573712651070021E+00 -2.2205156118586760E+00
+ -2.1834978081379113E+00 -2.1463227322254714E+00 -2.1089952678257138E+00
+ -2.0715203031490304E+00 -2.0339027299988461E+00 -1.9961474428632986E+00
+ -1.9582593380118565E+00 -1.9202433125969787E+00 -1.8821042637610699E+00
+ -1.8438470877488538E+00 -1.8054766790253456E+00 -1.7669979293996305E+00
+ -1.7284157271545380E+00 -1.6897349561824955E+00 -1.6509604951275894E+00
+ -1.6120972165341005E+00 -1.5731499860016116E+00 -1.5341236613468625E+00
+ -1.4950230917724918E+00 -1.4558531170428328E+00 -1.4166185666668758E+00
+ -1.3773242590885808E+00 -1.3379750008846421E+00 -1.2985755859698771E+00
+ -1.2591307948103165E+00 -1.2196453936442082E+00 -1.1801241337109762E+00
+ -1.1405717504883353E+00 -1.1009929629376176E+00 -1.0613924727574711E+00
+ -1.0217749636460385E+00 -9.8214510057170701E-01 -9.4250752905257129E-01
+ -9.0286687444468061E-01 -8.6322774123920809E-01 -8.2359471236860327E-01
+ -7.8397234852187669E-01 -7.4436518746903957E-01 -7.0477774339485988E-01
+ -6.6521450624197154E-01 -6.2567994106345282E-01 -5.8617848738493084E-01
+ -5.4671455857631324E-01 -5.0729254123318912E-01 -4.6791679456801510E-01
+ -4.2859164981111159E-01 -3.8932140962156569E-01 -3.5011034750809689E-01
+ -3.1096270725991793E-01 -2.7188270238768480E-01 -2.3287451557458139E-01
+ -1.9394229813755237E-01 -1.5509016949877791E-01 -1.1632221666741815E-01
+ -7.7642493731649512E-02 -3.9055021361060982E-02 -5.6378631941968909E-04
+  3.7827259012145356E-02  7.6114197101529682E-02  1.1429314572154507E-01
+  1.5236025839536615E-01  1.9031172483143627E-01  2.2814377134785230E-01
+  2.6585266128621843E-01  3.0343469541493817E-01  3.4088621232196248E-01
+  3.7820358879694516E-01  4.1538324020286577E-01  4.5242162083705550E-01
+  4.8931522428167551E-01  5.2606058374361964E-01  5.6265427238388821E-01
+  5.9909290363639467E-01  6.3537313151626584E-01  6.7149165091763097E-01
+  7.0744519790090088E-01  7.4323054996959592E-01  7.7884452633671997E-01
+  8.1428398818071568E-01  8.4954583889102875E-01  8.8462702430330509E-01
+  9.1952453292427716E-01  9.5423539614634889E-01  9.8875668845192877E-01
+  1.0230855276075668E+00  1.0572190748479053E+00  1.0911545350495280E+00
+  1.1248891568947168E+00  1.1584202330251974E+00  1.1917451001859027E+00
+  1.2248611393588340E+00  1.2577657758870395E+00  1.2904564795888160E+00
+  1.3229307648621333E+00  1.3551861907794143E+00  1.3872203611726741E+00
+  1.4190309247091137E+00  1.4506155749572411E+00  1.4819720504435692E+00
+  1.5130981346999750E+00  1.5439916563017924E+00  1.5746504888967183E+00
+  1.6050725512245920E+00  1.6352558071281424E+00  1.6651982655547775E+00
+  1.6948979805495044E+00  1.7243530512390390E+00  1.7535616218072367E+00
+  1.7825218814618642E+00  1.8112320643928694E+00  1.8396904497221904E+00
+  1.8678953614451990E+00  1.8958451683638986E+00  1.9235382840119428E+00
+  1.9509731665715697E+00  1.9781483187825657E+00  2.0050622878433213E+00
+  2.0317136653041241E+00  2.0581010869527350E+00  2.0842232326923957E+00
+  2.1100788264123240E+00  2.1356666358508232E+00  2.1609854724511148E+00
+  2.1860341912099690E+00  2.2108116905192614E+00  2.2353169120005534E+00
+  2.2595488403327897E+00  2.2835065030732467E+00  2.3071889704718078E+00
+  2.3305953552786796E+00  2.3537248125456922E+00  2.3765765394212237E+00
+  2.3991497749389312E+00  2.4214437998003442E+00  2.4434579361514528E+00
+  2.4651915473534034E+00  2.4866440377474031E+00  2.5078148524139459E+00
+  2.5287034769264722E+00  2.5493094370995779E+00  2.5696322987318840E+00
+  2.5896716673436639E+00  2.6094271879093633E+00  2.6288985445851090E+00
+  2.6480854604313198E+00  2.6669876971305491E+00  2.6856050547006358E+00
+  2.7039373712033190E+00  2.7219845224483912E+00  2.7397464216935399E+00
+  2.7572230193399374E+00  2.7744143026237369E+00  2.7913202953035929E+00
+  2.8079410573442565E+00  2.8242766845964224E+00  2.8403273084729013E+00
+  2.8560930956212491E+00  2.8715742475929464E+00  2.8867710005092420E+00
+  2.9016836247237836E+00  2.9163124244821312E+00  2.9306577375782763E+00
+  2.9447199350082336E+00  2.9584994206208890E+00  2.9719966307661339E+00
+  2.9852120339404395E+00  2.9981461304299697E+00  3.0107994519513110E+00
+  3.0231725612899796E+00  3.0352660519367372E+00  3.0470805477219058E+00
+  3.0586167024476905E+00  3.0698751995186999E+00  3.0808567515707002E+00
+  3.0915621000977476E+00  3.1019920150777760E+00  3.1121472945967401E+00
+  3.1220287644714309E+00  3.1316372778710440E+00  3.1409737149375974E+00
+  3.1500389824053046E+00  3.1588340132190091E+00  3.1673597661517330E+00
+  3.1756172254214849E+00  3.1836074003073844E+00  3.1913313247652071E+00
+  3.1987900570424479E+00  3.2059846792929760E+00  3.2129162971913776E+00
+  3.2195860395470972E+00  3.2259950579184182E+00  3.2321445262263979E+00
+  3.2380356403688668E+00  3.2436696178345019E+00  3.2490476973171347E+00
+  3.2541711383303480E+00  3.2590412208224002E+00  3.2636592447916306E+00
+  3.2680265299023850E+00  3.2721444151015171E+00  3.2760142582355853E+00
+  3.2796374356688118E+00  3.2830153419018338E+00  3.2861493891914009E+00
+  3.2890410071709959E+00  3.2916916424725415E+00  3.2941027583491804E+00
+  3.2962758342992657E+00  3.2982123656915894E+00  3.2999138633919061E+00
+  3.3013818533908674E+00  3.3026178764333838E+00  3.3036234876494865E+00
+  3.3044002561867569E+00  3.3049497648444013E+00  3.3052736097089919E+00
+  3.3053733997919568E+00  3.3052507566688787E+00  3.3049073141206509E+00
+  3.3043447177765297E+00  3.3035646247591739E+00  3.3025687033316808E+00
+  3.3013586325467008E+00  3.2999361018976727E+00  3.2983028109722237E+00
+  3.2964604691077670E+00  3.2944107950493824E+00  3.2921555166099981E+00
+  3.2896963703329050E+00  3.2870351011566830E+00  3.2841734620825451E+00
+  3.2811132138441739E+00  3.2778561245800546E+00  3.2744039695083633E+00
+  3.2707585306044527E+00  3.2669215962809508E+00  3.2628949610705336E+00
+  3.2586804253113786E+00  3.2542797948353459E+00  3.2496948806589172E+00
+  3.2449274986769345E+00  3.2399794693591391E+00  3.2348526174495529E+00
+  3.2295487716687639E+00  3.2240697644190623E+00  3.2184174314925427E+00
+  3.2125936117821237E+00  3.2066001469955592E+00  3.2004388813724205E+00
+  3.1941116614041065E+00  3.1876203355568893E+00  3.1809667539979842E+00
+  3.1741527683247148E+00  3.1671802312967703E+00  3.1600509965715227E+00
+  3.1527669184424978E+00  3.1453298515809673E+00  3.1377416507806761E+00
+  3.1300041707057216E+00  3.1221192656416035E+00  3.1140887892494615E+00
+  3.1059145943234689E+00  3.0975985325514332E+00  3.0891424542786123E+00
+  3.0805482082747000E+00  3.0718176415040572E+00  3.0629525988991366E+00
+  3.0539549231371388E+00  3.0448264544198809E+00  3.0355690302569114E+00
+  3.0261844852518207E+00  3.0166746508917899E+00  3.0070413553403843E+00
+  2.9972864232335334E+00  2.9874116754787781E+00  2.9774189290576949E+00
+  2.9673099968315735E+00  2.9570866873502752E+00  2.9467508046643300E+00
+  2.9363041481402035E+00  2.9257485122787861E+00  2.9150856865370520E+00
+  2.9043174551529218E+00  2.8934455969732600E+00  2.8824718852850713E+00
+  2.8713980876498422E+00  2.8602259657410105E+00  2.8489572751845826E+00
+  2.8375937654028620E+00  2.8261371794613002E+00  2.8145892539184345E+00
+  2.8029517186788930E+00  2.7912262968495010E+00  2.7794147045984130E+00
+  2.7675186510173058E+00  2.7555398379865803E+00  2.7434799600435706E+00
+  2.7313407042537556E+00  2.7191237500849423E+00  2.7068307692843989E+00
+  2.6944634257589257E+00  2.6820233754578671E+00  2.6695122662589910E+00
+  2.6569317378572865E+00  2.6442834216565969E+00  2.6315689406641178E+00
+  2.6187899093876910E+00  2.6059479337359241E+00  2.5930446109210883E+00
+  2.5800815293647497E+00  2.5670602686061677E+00  2.5539823992133961E+00
+  2.5408494826970696E+00  2.5276630714268600E+00  2.5144247085506035E+00
+  2.5011359279160024E+00  2.4877982539949661E+00  2.4744132018105103E+00
+  2.4609822768662082E+00  2.4475069750781668E+00  2.4339887827094944E+00
+  2.4204291763072607E+00  2.4068296226418946E+00  2.3931915786490037E+00
+  2.3795164913736224E+00  2.3658057979167735E+00  2.3520609253844325E+00
+  2.3382832908387905E+00  2.3244743012518105E+00  2.3106353534610471E+00
+  2.2967678341277207E+00  2.2828731196969874E+00  2.2689525763604221E+00
+  2.2550075600206205E+00  2.2410394162579794E+00  2.2270494802995469E+00
+  2.2130390769899733E+00  2.1990095207645020E+00  2.1849621156239754E+00
+  2.1708981551118511E+00  2.1568189222931875E+00  2.1427256897355491E+00
+  2.1286197194918364E+00  2.1145022630850105E+00  2.1003745614946601E+00
+  2.0862378451453867E+00  2.0720933338970244E+00  2.0579422370366012E+00
+  2.0437857532720636E+00  2.0296250707277017E+00  2.0154613669412935E+00
+  2.0012958088628712E+00  1.9871295528551536E+00  1.9729637446955852E+00
+  1.9587995195799193E+00  1.9446380021273924E+00  1.9304803063874050E+00
+  1.9163275358477050E+00  1.9021807834440188E+00  1.8880411315711583E+00
+  1.8739096520955241E+00  1.8597874063689868E+00  1.8456754452441488E+00
+  1.8315748090909361E+00  1.8174865278144745E+00  1.8034116208742830E+00
+  1.7893510973046922E+00  1.7753059557364970E+00  1.7612771844198165E+00
+  1.7472657612481297E+00  1.7332726537834531E+00  1.7192988192826351E+00
+  1.7053452047247757E+00  1.6914127468396789E+00  1.6775023721373938E+00
+  1.6636149969387355E+00  1.6497515274068391E+00  1.6359128595796539E+00
+  1.6220998794034138E+00  1.6083134627670086E+00  1.5945544755372549E+00
+  1.5808237735950501E+00  1.5671222028723855E+00  1.5534505993901468E+00
+  1.5398097892967588E+00  1.5262005889075938E+00  1.5126238047451335E+00
+  1.4990802335798603E+00  1.4855706624718719E+00  1.4720958688131751E+00
+  1.4586566203706524E+00  1.4452536753296554E+00  1.4318877823382465E+00
+  1.4185596805520126E+00  1.4052700996794820E+00  1.3920197600280879E+00
+  1.3788093725506578E+00  1.3656396388924437E+00  1.3525112514386259E+00
+  1.3394248933623134E+00  1.3263812386729681E+00  1.3133809522653053E+00
+  1.3004246899685725E+00  1.2875130985962502E+00  1.2746468159961222E+00
+  1.2618264711007094E+00  1.2490526839780303E+00  1.2363260658827060E+00
+  1.2236472193073538E+00  1.2110167380342696E+00  1.1984352071873847E+00
+  1.1859032032844776E+00  1.1734212942896129E+00  1.1609900396657944E+00
+  1.1486099904278417E+00  1.1362816891954304E+00  1.1240056702463086E+00
+  1.1117824595696773E+00  1.0996125749196946E+00  1.0874965258691225E+00
+  1.0754348138630552E+00  1.0634279322727755E+00  1.0514763664496587E+00
+  1.0395805937791607E+00  1.0277410837348675E+00  1.0159582979325477E+00
+  1.0042326901842653E+00  9.9256470655249185E-01  9.8095478540421366E-01
+  9.6940335746502604E-01  9.5791084587321063E-01  9.4647766623376417E-01
+  9.3510422667239068E-01  9.2379092788941297E-01  9.1253816321363601E-01
+  9.0134631865610426E-01  8.9021577296378152E-01  8.7914689767312226E-01
+  8.6814005716351950E-01  8.5719560871063771E-01  8.4631390253961358E-01
+  8.3549528187810329E-01  8.2474008300917800E-01  8.1404863532406968E-01
+  8.0342126137472869E-01  7.9285827692621513E-01  7.8235999100889586E-01
+  7.7192670597045432E-01  7.6155871752768189E-01  7.5125631481807598E-01
+  7.4101978045121009E-01  7.3084939055987708E-01  7.2074541485100696E-01
+  7.1070811665635258E-01  7.0073775298290630E-01  6.9083457456309116E-01
+  6.8099882590468885E-01  6.7123074534049454E-01  6.6153056507771857E-01
+  6.5189851124710541E-01  6.4233480395178255E-01  6.3283965731582104E-01
+  6.2341327953250614E-01  6.1405587291233155E-01  6.0476763393067701E-01
+  5.9554875327520762E-01  5.8639941589295541E-01  5.7731980103709868E-01
+  5.6831008231343394E-01  5.5937042772653578E-01  5.5050099972559896E-01
+  5.4170195524995834E-01  5.3297344577429506E-01  5.2431561735352084E-01
+  5.1572861066732767E-01  5.0721256106441881E-01  4.9876759860641340E-01
+  4.9039384811140896E-01  4.8209142919722664E-01  4.7386045632431678E-01
+  4.6570103883832703E-01  4.5761328101234477E-01  4.4959728208880306E-01
+  4.4165313632104120E-01  4.3378093301454962E-01  4.2598075656785173E-01
+  4.1825268651307529E-01  4.1059679755617351E-01  4.0301315961681522E-01
+  3.9550183786794330E-01  3.8806289277498845E-01  3.8069638013476464E-01
+  3.7340235111401870E-01  3.6618085228765629E-01  3.5903192567663156E-01
+  3.5195560878551746E-01  3.4495193463973628E-01  3.3802093182247317E-01
+  3.3116262451126560E-01  3.2437703251426236E-01  3.1766417130616931E-01
+  3.1102405206387740E-01  3.0445668170176976E-01  2.9796206290671456E-01
+  2.9154019417275190E-01  2.8519106983546949E-01  2.7891468010606624E-01
+  2.7271101110511903E-01  2.6658004489604648E-01  2.6052175951827583E-01
+  2.5453612902010536E-01  2.4862312349128701E-01  2.4278270909531607E-01
+  2.3701484810142867E-01  2.3131949891632417E-01  2.2569661611560415E-01
+  2.2014615047493516E-01  2.1466804900094458E-01  2.0926225496183751E-01
+  2.0392870791775411E-01  1.9866734375086487E-01  1.9347809469520952E-01
+  1.8836088936627376E-01  1.8331565279032205E-01  1.7834230643348356E-01
+  1.7344076823058668E-01  1.6861095261376630E-01  1.6385277054082270E-01
+  1.5916612952336057E-01  1.5455093365468922E-01  1.5000708363750961E-01
+  1.4553447681137152E-01  1.4113300717992111E-01  1.3680256543793576E-01
+  1.3254303899815031E-01  1.2835431201787442E-01  1.2423626542541766E-01
+  1.2018877694631551E-01  1.1621172112935965E-01  1.1230496937244400E-01
+  1.0846838994822723E-01  1.0470184802960873E-01  1.0100520571503635E-01
+  9.7378322053632990E-02  9.3821053070162030E-02  9.0333251789820837E-02
+  8.6914768262877112E-02  8.3565449589147911E-02  8.0285139942319617E-02
+  7.7073680594124463E-02  7.3930909938364570E-02  7.0856663514795803E-02
+  6.7850774032869515E-02  6.4913071395340194E-02  6.2043382721738469E-02
+  5.9241532371714242E-02  5.6507341968254833E-02  5.3840630420776324E-02
+  5.1241213948096942E-02  4.8708906101294691E-02  4.6243517786445157E-02
+  4.3844857287251252E-02  4.1512730287563589E-02  3.9246939893794873E-02
+  3.7047286657227535E-02  3.4913568596223250E-02  3.2845581218332372E-02
+  3.0843117542305884E-02  2.8905968120012508E-02  2.7033921058264340E-02
+  2.5226762040551957E-02  2.3484274348688172E-02  2.1806238884368268E-02
+  2.0192434190641019E-02  1.8642636473297867E-02  1.7156619622179830E-02
+  1.5734155232400088E-02  1.4375012625488133E-02  1.3078958870454216E-02
+  1.1845758804775265E-02  1.0675175055301373E-02  9.5669680590863577E-03
+  8.5208960841412704E-03  7.5367152501089451E-03  6.6141795488659678E-03
+  5.7530408650432394E-03  4.9530489964736604E-03  4.2139516745601279E-03
+  3.5354945845672320E-03  2.9174213858345595E-03  2.3594737319101700E-03
+  1.8613912906053057E-03  1.4229117639671376E-03  1.0437709081696704E-03
+  7.2370255332064343E-04  4.6243862318344156E-04  2.5970915481171841E-04
+  1.1524231809508393E-04  2.8764435213805506E-05  3.6936346272450846E-32
+===== TPROJECTOR 5 ===== #p(r), for p(r)/r*Ylm) )
+ 2  : radial mesh index
+  0.0000000000000000E+00  2.3938776390706849E-07  1.9150393326480986E-06
+  6.4629046326949739E-06  1.5318305904538542E-05  2.9915624037189443E-05
+  5.1687985115732703E-05  8.2066947252849669E-05  1.2248218777516286E-04
+  1.7436119083517052E-04  2.3912893551943497E-04  3.1820758452356154E-04
+  4.1301617346436976E-04  5.2497030089949167E-04  6.5548181912446386E-04
+  8.0595852581717893E-04  9.7780385659935825E-04  1.1724165785844726E-03
+  1.3911904849812943E-03  1.6355140908220036E-03  1.9067703298834881E-03
+  2.2063362528701755E-03  2.5355827269264368E-03  2.8958741365462484E-03
+  3.2885680859474683E-03  3.7150151029777079E-03  4.1765583446184062E-03
+  4.6745333041533091E-03  5.2102675200671467E-03  5.7850802867398582E-03
+  6.4002823670013184E-03  7.0571757066109292E-03  7.7570531507261719E-03
+  8.5011981624234616E-03  9.2908845433343976E-03  1.0127376156459741E-02
+  1.1011926651223079E-02  1.1945779190825508E-02  1.2930166181962114E-02
+  1.3966309006960369E-02  1.5055417758400134E-02  1.6198690976274105E-02
+  1.7397315387747171E-02  1.8652465649572240E-02  1.9965304093219616E-02
+  2.1336980472776376E-02  2.2768631715671166E-02  2.4261381676279704E-02
+  2.5816340892464897E-02  2.7434606345105469E-02  2.9117261220665464E-02
+  3.0865374676857019E-02  3.2680001611447518E-02  3.4562182434261436E-02
+  3.6512942842426968E-02  3.8533293598915920E-02  4.0624230314425129E-02
+  4.2786733232646826E-02  4.5021767018973764E-02  4.7330280552685483E-02
+  4.9713206722659699E-02  5.2171462226653052E-02  5.4705947374193938E-02
+  5.7317545893129720E-02  6.0007124739869064E-02  6.2775533913360229E-02
+  6.5623606272843790E-02  6.8552157359419219E-02  7.1561985221461843E-02
+  7.4653870243926931E-02  7.7828574981577289E-02  8.1086843996167057E-02
+  8.4429403697617575E-02  8.7856962189216070E-02  9.1370209116869786E-02
+  9.4969815522446058E-02  9.8656433701227522E-02  1.0243069706351177E-01
+  1.0629322000038212E-01  1.1024459775367748E-01  1.1428540629018491E-01
+  1.1841620218008150E-01  1.2263752247964742E-01  1.2694988461827314E-01
+  1.3135378628978278E-01  1.3584970534809288E-01  1.4043809970722632E-01
+  1.4511940724569969E-01  1.4989404571530190E-01  1.5476241265427779E-01
+  1.5972488530493512E-01  1.6478182053568532E-01  1.6993355476753408E-01
+  1.7518040390503123E-01  1.8052266327169111E-01  1.8596060754989421E-01
+  1.9149449072527730E-01  1.9712454603561877E-01  2.0285098592422879E-01
+  2.0867400199784503E-01  2.1459376498904204E-01  2.2061042472315520E-01
+  2.2672411008972099E-01  2.3293492901843665E-01  2.3924296845963608E-01
+  2.4564829436928337E-01  2.5215095169847990E-01  2.5875096438748202E-01
+  2.6544833536422557E-01  2.7224304654734949E-01  2.7913505885371526E-01
+  2.8612431221041007E-01  2.9321072557122996E-01  3.0039419693762764E-01
+  3.0767460338411862E-01  3.1505180108813113E-01  3.2252562536428719E-01
+  3.3009589070310141E-01  3.3776239081408149E-01  3.4552489867321484E-01
+  3.5338316657482360E-01  3.6133692618777025E-01  3.6938588861599492E-01
+  3.7752974446336229E-01  3.8576816390279905E-01  3.9410079674969917E-01
+  4.0252727253957105E-01  4.1104720060990585E-01  4.1966017018624069E-01
+  4.2836575047238867E-01  4.3716349074481103E-01  4.4605292045110123E-01
+  4.5503354931255291E-01  4.6410486743078194E-01  4.7326634539837170E-01
+  4.8251743441350653E-01  4.9185756639856743E-01  5.0128615412264743E-01
+  5.1080259132796024E-01  5.2040625286010200E-01  5.3009649480212995E-01
+  5.3987265461242306E-01  5.4973405126628427E-01  5.5967998540124853E-01
+  5.6970973946605086E-01  5.7982257787322322E-01  5.9001774715526867E-01
+  6.0029447612437825E-01  6.1065197603564636E-01  6.2108944075373451E-01
+  6.3160604692295019E-01  6.4220095414068534E-01  6.5287330513417530E-01
+  6.6362222594052900E-01  6.7444682608998119E-01  6.8534619879232395E-01
+  6.9631942112646217E-01  7.0736555423305270E-01  7.1848364351016580E-01
+  7.2967271881192641E-01  7.4093179465008541E-01  7.5225987039845876E-01
+  7.6365593050019520E-01  7.7511894467780951E-01  7.8664786814593302E-01
+  7.9824164182672686E-01  8.0989919256789833E-01  8.2161943336327381E-01
+  8.3340126357586608E-01  8.4524356916338084E-01  8.5714522290610973E-01
+  8.6910508463714631E-01  8.8112200147487718E-01  8.9319480805767637E-01
+  9.0532232678076263E-01  9.1750336803514154E-01  9.2973673044859007E-01
+  9.4202120112861487E-01  9.5435555590732668E-01  9.6673855958817301E-01
+  9.7916896619446336E-01  9.9164551921963484E-01  1.0041669518791869E+00
+  1.0167319873642353E+00  1.0293393390966135E+00  1.0419877109854658E+00
+  1.0546757976852719E+00  1.0674022848552336E+00  1.0801658494199708E+00
+  1.0929651598314549E+00  1.1057988763321256E+00  1.1186656512191231E+00
+  1.1315641291095768E+00  1.1444929472068819E+00  1.1574507355679089E+00
+  1.1704361173710780E+00  1.1834477091852333E+00  1.1964841212392650E+00
+  1.2095439576923972E+00  1.2226258169051025E+00  1.2357282917105588E+00
+  1.2488499696865984E+00  1.2619894334280817E+00  1.2751452608196341E+00
+  1.2883160253086867E+00  1.3015002961787467E+00  1.3146966388228523E+00
+  1.3279036150171348E+00  1.3411197831944353E+00  1.3543436987179087E+00
+  1.3675739141545553E+00  1.3808089795486203E+00  1.3940474426947984E+00
+  1.4072878494111762E+00  1.4205287438118674E+00  1.4337686685792632E+00
+  1.4470061652358468E+00  1.4602397744155122E+00  1.4734680361343238E+00
+  1.4866894900606618E+00  1.4999026757846874E+00  1.5131061330870821E+00
+  1.5262984022069870E+00  1.5394780241090971E+00  1.5526435407498482E+00
+  1.5657934953426356E+00  1.5789264326220172E+00  1.5920408991068378E+00
+  1.6051354433622171E+00  1.6182086162603599E+00  1.6312589712401138E+00
+  1.6442850645652365E+00  1.6572854555813097E+00  1.6702587069712536E+00
+  1.6832033850093830E+00  1.6961180598139576E+00  1.7090013055981679E+00
+  1.7218517009195207E+00  1.7346678289275526E+00  1.7474482776098417E+00
+  1.7601916400362587E+00  1.7728965146014044E+00  1.7855615052652032E+00
+  1.7981852217915815E+00  1.8107662799852033E+00  1.8233033019262073E+00
+  1.8357949162029090E+00  1.8482397581424086E+00  1.8606364700390823E+00
+  1.8729837013808872E+00  1.8852801090734630E+00  1.8975243576619736E+00
+  1.9097151195506465E+00  1.9218510752199842E+00  1.9339309134415918E+00
+  1.9459533314905881E+00  1.9579170353555659E+00  1.9698207399460606E+00
+  1.9816631692974898E+00  1.9934430567735295E+00  2.0051591452658957E+00
+  2.0168101873914823E+00  2.0283949456868546E+00  2.0399121928000161E+00
+  2.0513607116794699E+00  2.0627392957605091E+00  2.0740467491487085E+00
+  2.0852818868006131E+00  2.0964435347015611E+00  2.1075305300406431E+00
+  2.1185417213827518E+00  2.1294759688377005E+00  2.1403321442263925E+00
+  2.1511091312440120E+00  2.1618058256202071E+00  2.1724211352762541E+00
+  2.1829539804791769E+00  2.1934032939927932E+00  2.2037680212256796E+00
+  2.2140471203760272E+00  2.2242395625733709E+00  2.2343443320171854E+00
+  2.2443604261123196E+00  2.2542868556012485E+00  2.2641226446931468E+00
+  2.2738668311897587E+00  2.2835184666080472E+00  2.2930766162996199E+00
+  2.3025403595669101E+00  2.3119087897761181E+00  2.3211810144668816E+00
+  2.3303561554586847E+00  2.3394333489539929E+00  2.3484117456380984E+00
+  2.3572905107756803E+00  2.3660688243040666E+00  2.3747458809232045E+00
+  2.3833208901823193E+00  2.3917930765632684E+00  2.4001616795605987E+00
+  2.4084259537582771E+00  2.4165851689031270E+00  2.4246386099749504E+00
+  2.4325855772533376E+00  2.4404253863811842E+00  2.4481573684248863E+00
+  2.4557808699312624E+00  2.4632952529811556E+00  2.4706998952397661E+00
+  2.4779941900036904E+00  2.4851775462446883E+00  2.4922493886501811E+00
+  2.4992091576604913E+00  2.5060563095028296E+00  2.5127903162220449E+00
+  2.5194106657081363E+00  2.5259168617205612E+00  2.5323084239093214E+00
+  2.5385848878328670E+00  2.5447458049728171E+00  2.5507907427455101E+00
+  2.5567192845104127E+00  2.5625310295753891E+00  2.5682255931988585E+00
+  2.5738026065888349E+00  2.5792617168989054E+00  2.5846025872211307E+00
+  2.5898248965759030E+00  2.5949283398987713E+00  2.5999126280242817E+00
+  2.6047774876668082E+00  2.6095226613984321E+00  2.6141479076238867E+00
+  2.6186530005525728E+00  2.6230377301676850E+00  2.6273019021924640E+00
+  2.6314453380536111E+00  2.6354678748418765E+00  2.6393693652698480E+00
+  2.6431496776269721E+00  2.6468086957318468E+00  2.6503463188817742E+00
+  2.6537624617996447E+00  2.6570570545781567E+00  2.6602300426214063E+00
+  2.6632813865838636E+00  2.6662110623068020E+00  2.6690190607521598E+00
+  2.6717053879339034E+00  2.6742700648469087E+00  2.6767131273933917E+00
+  2.6790346263069229E+00  2.6812346270740517E+00  2.6833132098535839E+00
+  2.6852704693935361E+00  2.6871065149457976E+00  2.6888214701785524E+00
+  2.6904154730864676E+00  2.6918886758987042E+00  2.6932412449847729E+00
+  2.6944733607582747E+00  2.6955852175785662E+00  2.6965770236503706E+00
+  2.6974490009213752E+00  2.6982013849778763E+00  2.6988344249384562E+00
+  2.6993483833457805E+00  2.6997435360565194E+00  2.7000201721294466E+00
+  2.7001785937117360E+00  2.7002191159235163E+00  2.7001420667407001E+00
+  2.6999477868761361E+00  2.6996366296591177E+00  2.6992089609132841E+00
+  2.6986651588329642E+00  2.6980056138579784E+00  2.6972307285469572E+00
+  2.6963409174492070E+00  2.6953366069751574E+00  2.6942182352654358E+00
+  2.6929862520586023E+00  2.6916411185575826E+00  2.6901833072948418E+00
+  2.6886133019963370E+00  2.6869315974442833E+00  2.6851386993387711E+00
+  2.6832351241582759E+00  2.6812213990191065E+00  2.6790980615338098E+00
+  2.6768656596685938E+00  2.6745247515997876E+00  2.6720759055693937E+00
+  2.6695196997397499E+00  2.6668567220473629E+00  2.6640875700559339E+00
+  2.6612128508086190E+00  2.6582331806795598E+00  2.6551491852247402E+00
+  2.6519614990321703E+00  2.6486707655714667E+00  2.6452776370428590E+00
+  2.6417827742256472E+00  2.6381868463261644E+00  2.6344905308252620E+00
+  2.6306945133253743E+00  2.6267994873971849E+00  2.6228061544259367E+00
+  2.6187152234574160E+00  2.6145274110436563E+00  2.6102434410883806E+00
+  2.6058640446922410E+00  2.6013899599978707E+00  2.5968219320347865E+00
+  2.5921607125641843E+00  2.5874070599236587E+00  2.5825617388718718E+00
+  2.5776255204332177E+00  2.5725991817425009E+00  2.5674835058896921E+00
+  2.5622792817647482E+00  2.5569873039025661E+00  2.5516083723280909E+00
+  2.5461432924016059E+00  2.5405928746642359E+00  2.5349579346837072E+00
+  2.5292392929003844E+00  2.5234377744735998E+00  2.5175542091283560E+00
+  2.5115894310023599E+00  2.5055442784934785E+00  2.4994195941076214E+00
+  2.4932162243070661E+00  2.4869350193592785E+00  2.4805768331862459E+00
+  2.4741425232143426E+00  2.4676329502247745E+00  2.4610489782046030E+00
+  2.4543914741984012E+00  2.4476613081605469E+00  2.4408593528081979E+00
+  2.4339864834749609E+00  2.4270435779652715E+00  2.4200315164095354E+00
+  2.4129511811200368E+00  2.4058034564476314E+00  2.3985892286392678E+00
+  2.3913093856963399E+00  2.3839648172339087E+00  2.3765564143408082E+00
+  2.3690850694406396E+00  2.3615516761537232E+00  2.3539571291599670E+00
+  2.3463023240627203E+00  2.3385881572536120E+00  2.3308155257783860E+00
+  2.3229853272037735E+00  2.3150984594854078E+00  2.3071558208367944E+00
+  2.2991583095993553E+00  2.2911068241135930E+00  2.2830022625913449E+00
+  2.2748455229891729E+00  2.2666375028829076E+00  2.2583790993433412E+00
+  2.2500712088131070E+00  2.2417147269847382E+00  2.2333105486799441E+00
+  2.2248595677300909E+00  2.2163626768579245E+00  2.2078207675605381E+00
+  2.1992347299935826E+00  2.1906054528567633E+00  2.1819338232806058E+00
+  2.1732207267145185E+00  2.1644670468161573E+00  2.1556736653420918E+00
+  2.1468414620398133E+00  2.1379713145410588E+00  2.1290640982564777E+00
+  2.1201206862716555E+00  2.1111419492444878E+00  2.1021287553039238E+00
+  2.0930819699500751E+00  2.0840024559557118E+00  2.0748910732691432E+00
+  2.0657486789184865E+00  2.0565761269173408E+00  2.0473742681718528E+00
+  2.0381439503892058E+00  2.0288860179875035E+00  2.0196013120070941E+00
+  2.0102906700232879E+00  2.0009549260605248E+00  1.9915949105079465E+00
+  1.9822114500364192E+00  1.9728053675169728E+00  1.9633774819406837E+00
+  1.9539286083399856E+00  1.9444595577114283E+00  1.9349711369398626E+00
+  1.9254641487240649E+00  1.9159393915038152E+00  1.9063976593883922E+00
+  1.8968397420865197E+00  1.8872664248377455E+00  1.8776784883452586E+00
+  1.8680767087101344E+00  1.8584618573670253E+00  1.8488347010212618E+00
+  1.8391960015874009E+00  1.8295465161291877E+00  1.8198869968009370E+00
+  1.8102181907903518E+00  1.8005408402627283E+00  1.7908556823065922E+00
+  1.7811634488807424E+00  1.7714648667626780E+00  1.7617606574984419E+00
+  1.7520515373538488E+00  1.7423382172670991E+00  1.7326214028027720E+00
+  1.7229017941072027E+00  1.7131800858652109E+00  1.7034569672582194E+00
+  1.6937331219236957E+00  1.6840092279159755E+00  1.6742859576683962E+00
+  1.6645639779567907E+00  1.6548439498642979E+00  1.6451265287474861E+00
+  1.6354123642037974E+00  1.6257021000402956E+00  1.6159963742436978E+00
+  1.6062958189517009E+00  1.5966010604255843E+00  1.5869127190240766E+00
+  1.5772314091784820E+00  1.5675577393690594E+00  1.5578923121026402E+00
+  1.5482357238914710E+00  1.5385885652332820E+00  1.5289514205925636E+00
+  1.5193248683830407E+00  1.5097094809513396E+00  1.5001058245618344E+00
+  1.4905144593826529E+00  1.4809359394728503E+00  1.4713708127707250E+00
+  1.4618196210832657E+00  1.4522829000767283E+00  1.4427611792683208E+00
+  1.4332549820189964E+00  1.4237648255273256E+00  1.4142912208244525E+00
+  1.4048346727701171E+00  1.3953956800497282E+00  1.3859747351724849E+00
+  1.3765723244705215E+00  1.3671889280990712E+00  1.3578250200376372E+00
+  1.3484810680921602E+00  1.3391575338981612E+00  1.3298548729248512E+00
+  1.3205735344802092E+00  1.3113139617169833E+00  1.3020765916396451E+00
+  1.2928618551122413E+00  1.2836701768671683E+00  1.2745019755148230E+00
+  1.2653576635541450E+00  1.2562376473840244E+00  1.2471423273155529E+00
+  1.2380720975851283E+00  1.2290273463683858E+00  1.2200084557949313E+00
+  1.2110158019638908E+00  1.2020497549602431E+00  1.1931106788719295E+00
+  1.1841989318077248E+00  1.1753148659158579E+00  1.1664588274033725E+00
+  1.1576311565562083E+00  1.1488321877599936E+00  1.1400622495215387E+00
+  1.1313216644910074E+00  1.1226107494847675E+00  1.1139298155088975E+00
+  1.1052791677833336E+00  1.0966591057666586E+00  1.0880699231815094E+00
+  1.0795119080405844E+00  1.0709853426732487E+00  1.0624905037527306E+00
+  1.0540276623238682E+00  1.0455970838314315E+00  1.0371990281489720E+00
+  1.0288337496082167E+00  1.0205014970289674E+00  1.0122025137495192E+00
+  1.0039370376575598E+00  9.9570530122155987E-01  9.8750753152262394E-01
+  9.7934395028680876E-01  9.7121477391786915E-01  9.6312021353045230E-01
+  9.5506047498370283E-01  9.4703575891528102E-01  9.3904626077576903E-01
+  9.3109217086347162E-01  9.2317367435958386E-01  9.1529095136372052E-01
+  9.0744417692979129E-01  8.9963352110222039E-01  8.9185914895248686E-01
+  8.8412122061598353E-01  8.7641989132917741E-01  8.6875531146705975E-01
+  8.6112762658088404E-01  8.5353697743617085E-01  8.4598350005097189E-01
+  8.3846732573437965E-01  8.3098858112528518E-01  8.2354738823134865E-01
+  8.1614386446820109E-01  8.0877812269883975E-01  8.0145027127323387E-01
+  7.9416041406809901E-01  7.8690865052686232E-01  7.7969507569978780E-01
+  7.7251978028425394E-01  7.6538285066518308E-01  7.5828436895560580E-01
+  7.5122441303735099E-01  7.4420305660185049E-01  7.3722036919106326E-01
+  7.3027641623848150E-01  7.2337125911023992E-01  7.1650495514629953E-01
+  7.0967755770170626E-01  7.0288911618791194E-01  6.9613967611414418E-01
+  6.8942927912883134E-01  6.8275796306105840E-01  6.7612576196205176E-01
+  6.6953270614669369E-01  6.6297882223503246E-01  6.5646413319381258E-01
+  6.4998865837799658E-01  6.4355241357227477E-01  6.3715541103255569E-01
+  6.3079765952743561E-01  6.2447916437962669E-01  6.1819992750735386E-01
+  6.1195994746569249E-01  6.0575921948786238E-01  5.9959773552645079E-01
+  5.9347548429457309E-01  5.8739245130695517E-01  5.8134861892093115E-01
+  5.7534396637735730E-01  5.6937846984143070E-01  5.6345210244340282E-01
+  5.5756483431918746E-01  5.5171663265086002E-01  5.4590746170703131E-01
+  5.4013728288309704E-01  5.3440605474136238E-01  5.2871373305102509E-01
+  5.2306027082801920E-01  5.1744561837470826E-01  5.1186972331943537E-01
+  5.0633253065590422E-01  5.0083398278240587E-01  4.9537401954087967E-01
+  4.8995257825579391E-01  4.8456959377285791E-01  4.7922499849755107E-01
+  4.7391872243346539E-01  4.6865069322045660E-01  4.6342083617260588E-01
+  4.5822907431598081E-01  4.5307532842619269E-01  4.4795951706575027E-01
+  4.4288155662120543E-01  4.3784136134007773E-01  4.3283884336757267E-01
+  4.2787391278307052E-01  4.2294647763639476E-01  4.1805644398385372E-01
+  4.1320371592405197E-01  4.0838819563346723E-01  4.0360978340178894E-01
+  3.9886837766702360E-01  3.9416387505034989E-01  3.8949617039073819E-01
+  3.8486515677931288E-01  3.8027072559347319E-01  3.7571276653075669E-01
+  3.7119116764245064E-01  3.6670581536694669E-01  3.6225659456283277E-01
+  3.5784338854172903E-01  3.5346607910086197E-01  3.4912454655536446E-01
+  3.4481866977031916E-01  3.4054832619253100E-01  3.3631339188202819E-01
+  3.3211374154329110E-01  3.2794924855621221E-01  3.2381978500677883E-01
+  3.1972522171748280E-01  3.1566542827745031E-01  3.1164027307229814E-01
+  3.0764962331370782E-01  3.0369334506872286E-01  2.9977130328876417E-01
+  2.9588336183836250E-01  2.9202938352361341E-01  2.8820923012034483E-01
+  2.8442276240200604E-01  2.8066984016726643E-01  2.7695032226733868E-01
+  2.7326406663300901E-01  2.6961093030138872E-01  2.6599076944237776E-01
+  2.6240343938484462E-01  2.5884879464251814E-01  2.5532668893959803E-01
+  2.5183697523607779E-01  2.4837950575278137E-01  2.4495413199611682E-01
+  2.4156070478254552E-01  2.3819907426276521E-01  2.3486908994560782E-01
+  2.3157060072165778E-01  2.2830345488658310E-01  2.2506750016418378E-01
+  2.2186258372916040E-01  2.1868855222959868E-01  2.1554525180917544E-01
+  2.1243252812908003E-01  2.0935022638966186E-01  2.0629819135179375E-01
+  2.0327626735796081E-01  2.0028429835307363E-01  1.9732212790499931E-01
+  1.9438959922482399E-01  1.9148655518683899E-01  1.8861283834825379E-01
+  1.8576829096863645E-01  1.8295275502908601E-01  1.8016607225113299E-01
+  1.7740808411537465E-01  1.7467863187983917E-01  1.7197755659808955E-01
+  1.6930469913705870E-01  1.6665990019462523E-01  1.6404300031692667E-01
+  1.6145383991541190E-01  1.5889225928363707E-01  1.5635809861380429E-01
+  1.5385119801304475E-01  1.5137139751944756E-01  1.4891853711783906E-01
+  1.4649245675530886E-01  1.4409299635648945E-01  1.4171999583858774E-01
+  1.3937329512617316E-01  1.3705273416571892E-01  1.3475815293990584E-01
+  1.3248939148168351E-01  1.3024628988809389E-01  1.2802868833385980E-01
+  1.2583642708474008E-01  1.2366934651064806E-01  1.2152728709854441E-01
+  1.1941008946510000E-01  1.1731759436913063E-01  1.1524964272380914E-01
+  1.1320607560865405E-01  1.1118673428129830E-01  1.0919146018903857E-01
+  1.0722009498016781E-01  1.0527248051509550E-01  1.0334845887725203E-01
+  1.0144787238378619E-01  9.9570563596052070E-02  9.7716375329890082E-02
+  9.5885150665704549E-02  9.4076732958339501E-02  9.2290965846753656E-02
+  9.0527693263497647E-02  8.8786759443996319E-02  8.7068008935637875E-02
+  8.5371286606669955E-02  8.3696437654907960E-02  8.2043307616256597E-02
+  8.0411742373044534E-02  7.8801588162178623E-02  7.7212691583116430E-02
+  7.5644899605659482E-02  7.4098059577571818E-02  7.2572019232024165E-02
+  7.1066626694864327E-02  6.9581730491721325E-02  6.8117179554937235E-02
+  6.6672823230337838E-02  6.5248511283837379E-02  6.3844093907883051E-02
+  6.2459421727740744E-02  6.1094345807622477E-02  5.9748717656661079E-02
+  5.8422389234730712E-02  5.7115212958117598E-02  5.5827041705041734E-02
+  5.4557728821033713E-02  5.3307128124165541E-02  5.2075093910140868E-02
+  5.0861480957245034E-02  4.9666144531156246E-02  4.8488940389621947E-02
+  4.7329724787001586E-02  4.6188354478676842E-02  4.5064686725332481E-02
+  4.3958579297110084E-02  4.2869890477636036E-02  4.1798479067925179E-02
+  4.0744204390163824E-02  3.9706926291372832E-02  3.8686505146953425E-02
+  3.7682801864115802E-02  3.6695677885196079E-02  3.5724995190860587E-02
+  3.4770616303199650E-02  3.3832404288714403E-02  3.2910222761196907E-02
+  3.2003935884506063E-02  3.1113408375242034E-02  3.0238505505318550E-02
+  2.9379093104437648E-02  2.8535037562467176E-02  2.7706205831723740E-02
+  2.6892465429161041E-02  2.6093684438467733E-02  2.5309731512075363E-02
+  2.4540475873077155E-02  2.3785787317061855E-02  2.3045536213861267E-02
+  2.2319593509216171E-02  2.1607830726359262E-02  2.0910119967519812E-02
+  2.0226333915348612E-02  1.9556345834267214E-02  1.8900029571741903E-02
+  1.8257259559484099E-02  1.7627910814577985E-02  1.7011858940538718E-02
+  1.6408980128301186E-02  1.5819151157140610E-02  1.5242249395527601E-02
+  1.4678152801918537E-02  1.4126739925481724E-02  1.3587889906762728E-02
+  1.3061482478287929E-02  1.2547397965109766E-02  1.2045517285293069E-02
+  1.1555721950345222E-02  1.1077894065590912E-02  1.0611916330491951E-02
+  1.0157672038914949E-02  9.7150450793465001E-03  9.2839199350580430E-03
+  8.8641816842208888E-03  8.4557159999732161E-03  8.0584091504395210E-03
+  7.6721479987038278E-03  7.2968200027379851E-03  6.9323132152853181E-03
+  6.5785162837015253E-03  6.2353184497535939E-03  5.9026095493768518E-03
+  5.5802800123922374E-03  5.2682208621841545E-03  4.9663237153399218E-03
+  4.6744807812512399E-03  4.3925848616793266E-03  4.1205293502839706E-03
+  3.8582082321173454E-03  3.6055160830834273E-03  3.3623480693639267E-03
+  3.1285999468113235E-03  2.9041680603093967E-03  2.6889493431026686E-03
+  2.4828413160945381E-03  2.2857420871154311E-03  2.0975503501614039E-03
+  1.9181653846033345E-03  1.7474870543678894E-03  1.5854158070905150E-03
+  1.4318526732410135E-03  1.2866992652220074E-03  1.1498577764411262E-03
+  1.0212309803571621E-03  9.0072222950037700E-04  7.8823545446810635E-04
+  6.8367516289498463E-04  5.8694643839919897E-04  4.9795493950432936E-04
+  4.1660689853755206E-04  3.4280912050433060E-04  2.7646898193978305E-04
+  2.1749442973722043E-04  1.6579397995383777E-04  1.2127671659393001E-04
+  8.3852290369736227E-05  5.3430917440151723E-05  2.9923378127392270E-05
+  1.3241015611771718E-05  3.2957346047056786E-06  4.2202531142651522E-33
+===== CORE_DENSITY =====
+ 1  : radial mesh index
+  1.4662414968916155E+04  1.4654018982914056E+04  1.4653719700124700E+04
+  1.4653409741050551E+04  1.4653088724256530E+04  1.4652756254638245E+04
+  1.4652411922929163E+04  1.4652055305189770E+04  1.4651685962278172E+04
+  1.4651303439301246E+04  1.4650907265045797E+04  1.4650496951388885E+04
+  1.4650071992686524E+04  1.4649631865140005E+04  1.4649176026138945E+04
+  1.4648703913580215E+04  1.4648214945161839E+04  1.4647708517650875E+04
+  1.4647184006124377E+04  1.4646640763182308E+04  1.4646078118131460E+04
+  1.4645495376139146E+04  1.4644891817355639E+04  1.4644266696004079E+04
+  1.4643619239436610E+04  1.4642948647155516E+04  1.4642254089797927E+04
+  1.4641534708082751E+04  1.4640789611718348E+04  1.4640017878269446E+04
+  1.4639218551981699E+04  1.4638390642562274E+04  1.4637533123914707E+04
+  1.4636644932826319E+04  1.4635724967606257E+04  1.4634772086672298E+04
+  1.4633785107084363E+04  1.4632762803022666E+04  1.4631703904208309E+04
+  1.4630607094264049E+04  1.4629471009012888E+04  1.4628294234711999E+04
+  1.4627075306219445E+04  1.4625812705090972E+04  1.4624504857604141E+04
+  1.4623150132706865E+04  1.4621746839887324E+04  1.4620293226962101E+04
+  1.4618787477779284E+04  1.4617227709833052E+04  1.4615611971786233E+04
+  1.4613938240897081E+04  1.4612204420346403E+04  1.4610408336461000E+04
+  1.4608547735829219E+04  1.4606620282304217E+04  1.4604623553890397E+04
+  1.4602555039508225E+04  1.4600412135632507E+04  1.4598192142798936E+04
+  1.4595892261973573E+04  1.4593509590779628E+04  1.4591041119575781E+04
+  1.4588483727379924E+04  1.4585834177632076E+04  1.4583089113789923E+04
+  1.4580245054750150E+04  1.4577298390088534E+04  1.4574245375111444E+04
+  1.4571082125711137E+04  1.4567804613016955E+04  1.4564408657834258E+04
+  1.4560889924862573E+04  1.4557243916684263E+04  1.4553465967514556E+04
+  1.4549551236703679E+04  1.4545494701981361E+04  1.4541291152433780E+04
+  1.4536935181202743E+04  1.4532421177896569E+04  1.4527743320701882E+04
+  1.4522895568185320E+04  1.4517871650773897E+04  1.4512665061902526E+04
+  1.4507269048817110E+04  1.4501676603021366E+04  1.4495880450355589E+04
+  1.4489873040695338E+04  1.4483646537258253E+04  1.4477192805507088E+04
+  1.4470503401637408E+04  1.4463569560638563E+04  1.4456382183916918E+04
+  1.4448931826470940E+04  1.4441208683608318E+04  1.4433202577196169E+04
+  1.4424902941436387E+04  1.4416298808159530E+04  1.4407378791632111E+04
+  1.4398131072873923E+04  1.4388543383484335E+04  1.4378602988978870E+04
+  1.4368296671640426E+04  1.4357610712892940E+04  1.4346530875209293E+04
+  1.4335042383569860E+04  1.4323129906493512E+04  1.4310777536668904E+04
+  1.4297968771220998E+04  1.4284686491655781E+04  1.4270912943535224E+04
+  1.4256629715945142E+04  1.4241817720830326E+04  1.4226457172284887E+04
+  1.4210527565901122E+04  1.4194007658297382E+04  1.4176875446965238E+04
+  1.4159108150598202E+04  1.4140682190089501E+04  1.4121573170414460E+04
+  1.4101755863644963E+04  1.4081204193379352E+04  1.4059891220911337E+04
+  1.4037789133506954E+04  1.4014869235209619E+04  1.3991101940650511E+04
+  1.3966456772405912E+04  1.3940902362515220E+04  1.3914406458854339E+04
+  1.3886935937149787E+04  1.3858456819520556E+04  1.3828934300548604E+04
+  1.3798332782006240E+04  1.3766615917511464E+04  1.3733746668541758E+04
+  1.3699687373415460E+04  1.3664399831049399E+04  1.3627845401524530E+04
+  1.3589985125740686E+04  1.3550779866720062E+04  1.3510190475430049E+04
+  1.3468177984343538E+04  1.3424703832342499E+04  1.3379730125003460E+04
+  1.3333219934786635E+04  1.3285137646189174E+04  1.3235449351524258E+04
+  1.3184123303658138E+04  1.3131130432784874E+04  1.3076444935151996E+04
+  1.3020044942579611E+04  1.2961913282651041E+04  1.2902038340607469E+04
+  1.2840415035265007E+04  1.2777045922705804E+04  1.2711933849590889E+04
+  1.2645051841840375E+04  1.2576363642599095E+04  1.2505832201729452E+04
+  1.2433419523854756E+04  1.2359086484265790E+04  1.2282792607703395E+04
+  1.2204495804301852E+04  1.2124152056214791E+04  1.2041715047587917E+04
+  1.1957135729579648E+04  1.1870361811049666E+04  1.1781337164322089E+04
+  1.1690001134069173E+04  1.1596287735835818E+04  1.1500124729015295E+04
+  1.1401432547171034E+04  1.1300123066454078E+04  1.1196098190464170E+04
+  1.1089248316815914E+04  1.0979477446885836E+04  1.0866747610399640E+04
+  1.0751034838345200E+04  1.0632321592774066E+04  1.0510597676931086E+04
+  1.0385861244106529E+04  1.0258119915408257E+04  1.0127392017706410E+04
+  9.9937079541689764E+03  9.8571117210947741E+03  9.7176625861742832E+03
+  9.5754340740150219E+03  9.4304717338702067E+03  9.2827932298549458E+03
+  9.1324181267166023E+03  8.9793683510127485E+03  8.8236676465831006E+03
+  8.6653408820790919E+03  8.5044131867757769E+03  8.3409094405512278E+03
+  8.1748791679378983E+03  8.0064132687869405E+03  7.8356156009030265E+03
+  7.6626007235825391E+03  7.4874940315746926E+03  7.3104317923095023E+03
+  7.1315588024245553E+03  6.9510203389537401E+03  6.7689666535177403E+03
+  6.5855539712883328E+03  6.4009431353092241E+03  6.2153009508758278E+03
+  6.0288202657493466E+03  5.8417103098505067E+03  5.6541852904717325E+03
+  5.4664623788353374E+03  5.2787700586207357E+03  5.0913521083858741E+03
+  4.9044527320792185E+03  4.7183132768715359E+03  4.5331910941386323E+03
+  4.3493567326594239E+03  4.1670726794362618E+03  3.9866022865109876E+03
+  3.8082264938104468E+03  3.6322142133413568E+03  3.4588290953188116E+03
+  3.2883500821852208E+03  3.1210360878507649E+03  2.9571454639980188E+03
+  2.7969376976700678E+03  2.6406466557302697E+03  2.4885151564277480E+03
+  2.3407575096583473E+03  2.1975857035481686E+03  2.0591891565256192E+03
+  1.9257443522473359E+03  1.7974061032799168E+03  1.6743125853503955E+03
+  1.5565752990779822E+03  1.4442905239991001E+03  1.3375215515263396E+03
+  1.2363162432896277E+03  1.1406912894954976E+03  1.0506382979646860E+03
+  9.6612658980947674E+02  8.8709620953862827E+02  8.1346181140988654E+02
+  7.4511546645143301E+02  6.8192431681561618E+02  6.2373223322668150E+02
+  5.7036189904499918E+02  5.2161666003915559E+02  4.7728239207117019E+02
+  4.3712940338801428E+02  4.0091485276490829E+02  3.6838533504061576E+02
+  3.3927954700769357E+02  3.1333101926754784E+02  2.9027088363335019E+02
+  2.6983073807379668E+02  2.5174541235891826E+02  2.3575550697671858E+02
+  2.2160977690780874E+02  2.0906759520986722E+02  1.9790133904161502E+02
+  1.8789763157292418E+02  1.7885941619001244E+02  1.7060692808207151E+02
+  1.6297877122546797E+02  1.5583235318844604E+02  1.4904433618290474E+02
+  1.4251039380621057E+02  1.3614488347768707E+02  1.2988016169213955E+02
+  1.2366560896369926E+02  1.1746642344599267E+02  1.1126221704593965E+02
+  1.0504544796579547E+02  9.8819730513918572E+01  9.2598066911624059E+01
+  8.6401049155738733E+01  8.0255070369547340E+01  7.4190582824032717E+01
+  6.8240443957525699E+01  6.2438381580141701E+01  5.6817605338628091E+01
+  5.1409586704912307E+01  4.6243024945149060E+01  4.1343009122974784E+01
+  3.6730381119647269E+01  3.2421298707899673E+01  2.8426991610578920E+01
+  2.4753700859226651E+01  2.1402784028704733E+01  1.8370968203132687E+01
+  1.5650727725606369E+01  1.3230762510570957E+01  1.1096551230860680E+01
+  9.2309532326898989E+00  7.6148331573405930E+00  6.2276846568527633E+00
+  5.0482304778107698E+00  4.0549797659669462E+00  3.2267271291092499E+00
+  2.5429812896398145E+00  1.9843166633793814E+00  1.5326439707352795E+00
+  1.1714014031093367E+00  8.8567034090652097E-01  6.6222298857080086E-01
+  4.8951074879403117E-01  3.5760392996342116E-01  2.5809337351612188E-01
+  1.8396472369339498E-01  1.2945537699656265E-01  8.9902994547785123E-02
+  6.1593266841152461E-02  4.1613035394489226E-02  2.7713412599523448E-02
+  1.8186011505683740E-02  1.1754083863010755E-02  7.4792023369905283E-03
+  4.6831936434955281E-03  2.8843494220583167E-03  1.7464819925127541E-03
+  1.0391420881824668E-03  6.0723456343587533E-04  3.4831847477507502E-04
+  1.9601707491914306E-04  1.0815790299929489E-04  5.8480274931881842E-05
+  3.0965423198679726E-05  1.6046494022728581E-05  8.1325526005397792E-06
+  4.0282258930779004E-06  1.9486137521104423E-06  9.1988865311085162E-07
+  4.2345005110076439E-07  1.8992113229344649E-07  8.2924280854151351E-08
+  3.5216527314664873E-08  1.4533565462749948E-08  5.8230148623205037E-09
+  2.2628051077329187E-09  8.5197518158674844E-10  3.1047538016226936E-10
+  1.0938805130813264E-10  3.7218477155791844E-11  1.2214551223068312E-11
+  3.8618087400246119E-12  1.1747396086205717E-12  3.4336158855358927E-13
+  9.6298659869822974E-14  2.5877549915539691E-14
+===== TCORE_DENSITY =====
+ 1  : radial mesh index
+  5.3626285515205673E-12  5.3626284386080582E-12  5.3626284346103791E-12
+  5.3626284304720551E-12  5.3626284261882038E-12  5.3626284217537742E-12
+  5.3626284171635535E-12  5.3626284124121432E-12  5.3626284074939712E-12
+  5.3626284024032747E-12  5.3626283971341035E-12  5.3626283916803014E-12
+  5.3626283860355159E-12  5.3626283801931788E-12  5.3626283741465071E-12
+  5.3626283678884940E-12  5.3626283614119025E-12  5.3626283547092555E-12
+  5.3626283477728396E-12  5.3626283405946818E-12  5.3626283331665587E-12
+  5.3626283254799748E-12  5.3626283175261638E-12  5.3626283092960819E-12
+  5.3626283007803908E-12  5.3626282919694616E-12  5.3626282828533577E-12
+  5.3626282734218306E-12  5.3626282636643104E-12  5.3626282535699006E-12
+  5.3626282431273650E-12  5.3626282323251237E-12  5.3626282211512384E-12
+  5.3626282095934153E-12  5.3626281976389817E-12  5.3626281852748901E-12
+  5.3626281724877005E-12  5.3626281592635826E-12  5.3626281455882935E-12
+  5.3626281314471829E-12  5.3626281168251734E-12  5.3626281017067618E-12
+  5.3626280860760056E-12  5.3626280699165178E-12  5.3626280532114575E-12
+  5.3626280359435258E-12  5.3626280180949562E-12  5.3626279996475094E-12
+  5.3626279805824697E-12  5.3626279608806358E-12  5.3626279405223170E-12
+  5.3626279194873345E-12  5.3626278977550081E-12  5.3626278753041623E-12
+  5.3626278521131239E-12  5.3626278281597141E-12  5.3626278034212575E-12
+  5.3626277778745799E-12  5.3626277514960148E-12  5.3626277242613984E-12
+  5.3626276961460876E-12  5.3626276671249607E-12  5.3626276371724260E-12
+  5.3626276062624378E-12  5.3626275743685069E-12  5.3626275414637194E-12
+  5.3626275075207483E-12  5.3626274725118838E-12  5.3626274364090504E-12
+  5.3626273991838347E-12  5.3626273608075172E-12  5.3626273212511078E-12
+  5.3626272804853741E-12  5.3626272384808994E-12  5.3626271952081057E-12
+  5.3626271506373226E-12  5.3626271047388346E-12  5.3626270574829376E-12
+  5.3626270088400049E-12  5.3626269587805602E-12  5.3626269072753531E-12
+  5.3626268542954317E-12  5.3626267998122420E-12  5.3626267437977132E-12
+  5.3626266862243650E-12  5.3626266270654028E-12  5.3626265662948488E-12
+  5.3626265038876485E-12  5.3626264398198023E-12  5.3626263740685038E-12
+  5.3626263066122811E-12  5.3626262374311412E-12  5.3626261665067304E-12
+  5.3626260938224911E-12  5.3626260193638363E-12  5.3626259431183180E-12
+  5.3626258650758039E-12  5.3626257852286571E-12  5.3626257035719259E-12
+  5.3626256201035206E-12  5.3626255348243999E-12  5.3626254477387531E-12
+  5.3626253588541670E-12  5.3626252681817997E-12  5.3626251757365314E-12
+  5.3626250815370974E-12  5.3626249856062169E-12  5.3626248879706698E-12
+  5.3626247886613664E-12  5.3626246877133535E-12  5.3626245851657955E-12
+  5.3626244810618778E-12  5.3626243754486535E-12  5.3626242683767980E-12
+  5.3626241599002768E-12  5.3626240500758970E-12  5.3626239389627214E-12
+  5.3626238266213400E-12  5.3626237131129547E-12  5.3626235984982662E-12
+  5.3626234828361166E-12  5.3626233661818737E-12  5.3626232485854924E-12
+  5.3626231300892289E-12  5.3626230107249380E-12  5.3626228905109193E-12
+  5.3626227694482287E-12  5.3626226475163926E-12  5.3626225246684256E-12
+  5.3626224008251028E-12  5.3626222758683269E-12  5.3626221496335134E-12
+  5.3626220219008576E-12  5.3626218923853213E-12  5.3626217607251950E-12
+  5.3626216264690358E-12  5.3626214890607877E-12  5.3626213478228437E-12
+  5.3626212019367932E-12  5.3626210504215768E-12  5.3626208921087023E-12
+  5.3626207256141724E-12  5.3626205493067317E-12  5.3626203612719444E-12
+  5.3626201592716309E-12  5.3626199406980769E-12  5.3626197025223797E-12
+  5.3626194412362392E-12  5.3626191527863897E-12  5.3626188325007899E-12
+  5.3626184750056004E-12  5.3626180741318244E-12  5.3626176228104031E-12
+  5.3626171129543915E-12  5.3626165353266856E-12  5.3626158803464836E-12
+  5.3626151414250843E-12  5.3626143126733553E-12  5.3626133879477703E-12
+  5.3626123608564310E-12  5.3626112247684522E-12  5.3626099728272315E-12
+  5.3626085979682981E-12  5.3626070929424375E-12  5.3626054503449526E-12
+  5.3626036626519976E-12  5.3626017222650420E-12  5.3625996215647007E-12
+  5.3625973529752554E-12  5.3625949090414485E-12  5.3625922825192569E-12
+  5.3625894664826175E-12  5.3625864544482914E-12  5.3625832405213695E-12
+  5.3625798195525175E-12  5.3625761838236670E-12  5.3625723172153846E-12
+  5.3625682008808302E-12  5.3625638141693009E-12  5.3625591344397492E-12
+  5.3625541368543576E-12  5.3625487941500011E-12  5.3625430763851923E-12
+  5.3625369506598403E-12  5.3625303808048765E-12  5.3625233270384452E-12
+  5.3625157459846113E-12  5.3625075964152890E-12  5.3624988390860299E-12
+  5.3624894324213463E-12  5.3624793322623004E-12  5.3624684917324435E-12
+  5.3624568611001179E-12  5.3624443876375592E-12  5.3624310154145915E-12
+  5.3624166821822653E-12  5.3624013171514129E-12  5.3623848438584077E-12
+  5.3623671800244844E-12  5.3623482371009543E-12  5.3623279197776617E-12
+  5.3623061260982791E-12  5.3622827491220932E-12  5.3622576749087671E-12
+  5.3622307813945673E-12  5.3622019378201898E-12  5.3621710039729155E-12
+  5.3621378284675730E-12  5.3621022483893703E-12  5.3620640889474096E-12
+  5.3620231626161260E-12  5.3619792685159526E-12  5.3619321916180476E-12
+  5.3618817013604483E-12  5.3618275504866259E-12  5.3617694736835746E-12
+  5.3617071862725716E-12  5.3616403829246786E-12  5.3615687362020464E-12
+  5.3614918950061449E-12  5.3614094828033634E-12  5.3613210957621056E-12
+  5.3612263007595667E-12  5.3611246332769860E-12  5.3610155951390356E-12
+  5.3608986520782823E-12  5.3607732311103858E-12  5.3606387177326255E-12
+  5.3604944529140653E-12  5.3603397298787222E-12  5.3601737906450872E-12
+  5.3599958223214880E-12  5.3598049531299297E-12  5.3596002481472173E-12
+  5.3593807047333756E-12  5.3591452476365834E-12  5.3588927237359311E-12
+  5.3586218964158352E-12  5.3583314395243120E-12  5.3580199309020506E-12
+  5.3576858454454272E-12  5.3573275476649345E-12  5.3569432837122558E-12
+  5.3565311728340541E-12  5.3560891982080222E-12  5.3556151971220926E-12
+  5.3551068504486954E-12  5.3545616713634841E-12  5.3539769932549290E-12
+  5.3533499567673128E-12  5.3526774959164346E-12  5.3519563232123307E-12
+  5.3511829137189947E-12  5.3503534879764145E-12  5.3494639937051099E-12
+  5.3485100862084094E-12  5.3474871073812903E-12  5.3463900632285226E-12
+  5.3452135997887483E-12  5.3439519773560564E-12  5.3425990428823012E-12
+  5.3411482004277314E-12  5.3395923795413008E-12  5.3379240014147751E-12
+  5.3361349426727487E-12  5.3342164966287085E-12  5.3321593318514112E-12
+  5.3299534478478706E-12  5.3275881276856418E-12  5.3250518873498244E-12
+  5.3223324216232369E-12  5.3194165462677344E-12  5.3162901362728172E-12
+  5.3129380599253154E-12  5.3093441084417328E-12  5.3054909208918846E-12
+  5.3013599041327384E-12  5.2969311474638929E-12  5.2921833316853784E-12
+  5.2870936322644693E-12  5.2816376162660256E-12  5.2757891327284583E-12
+  5.2695201961422163E-12  5.2628008626882004E-12  5.2555990988942096E-12
+  5.2478806423680205E-12  5.2396088542716268E-12  5.2307445632224790E-12
+  5.2212459003015682E-12  5.2110681249109578E-12  5.2001634412196631E-12
+  5.1884808050103749E-12  5.1759657207845319E-12  5.1625600290614328E-12
+  5.1482016838972851E-12  5.1328245207588508E-12  5.1163580150356453E-12
+  5.0987270316272337E-12  5.0798515662498687E-12  5.0596464793503223E-12
+  5.0380212237895644E-12  5.0148795678223607E-12  4.9901193152744213E-12
+  4.9636320253259636E-12  4.9353027348528170E-12  4.9050096869583059E-12
+  4.8726240700856798E-12  4.8380097730432366E-12  4.8010231623177362E-12
+  4.7615128893126278E-12  4.7193197366124994E-12  4.6742765140553263E-12
+  4.6262080173967242E-12  4.5749310646303847E-12  4.5202546277293278E-12
+  4.4619800806589332E-12  4.3999015881324159E-12  4.3338066637669170E-12
+  4.2634769311357057E-12  4.1886891268411052E-12  4.1092163912322596E-12
+  4.0248298999223766E-12  3.9353008979584784E-12  3.8404032085819745E-12
+  3.7399163001339402E-12  3.6336290081235223E-12  3.5213440249922112E-12
+  3.4028832880573517E-12  3.2780944167985171E-12  3.1468583745693750E-12
+  3.0090985573599729E-12  2.8647915440571835E-12  2.7139797793183473E-12
+  2.5567865024785886E-12  2.3934332846659012E-12  2.2242605925279119E-12
+  2.0497518617561890E-12  1.8705616382586642E-12  1.6875484308809576E-12
+  1.5018130186856481E-12  1.3147430700146633E-12  1.1280650620706755E-12
+  9.4390464128230869E-13  7.6485673918038315E-13  5.9406695945123882E-13
+  4.3532598318650643E-13  2.9317900575614929E-13  1.7305252543115567E-13
+  8.1401156974912872E-14  2.5877549915539871E-14
+===== Dij0 =====
+ -5.8478832700589907E+00
+ -1.6683818044975838E+00 -7.4614658695594094E-01
+  0.0000000000000000E+00  0.0000000000000000E+00 -5.3709293029001390E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -5.3709293029001390E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -5.3709293029001390E+00
+  0.0000000000000000E+00  0.0000000000000000E+00 -1.0387820392627050E+00  0.0000000000000000E+00  0.0000000000000000E+00 -3.7299315659246846E-01
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -1.0387820392627050E+00  0.0000000000000000E+00  0.0000000000000000E+00 -3.7299315659246846E-01
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -1.0387820392627050E+00  0.0000000000000000E+00  0.0000000000000000E+00 -3.7299315659246846E-01
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -2.9310060094014219E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -2.9310060094014219E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -2.9310060094014219E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -2.9310060094014219E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00 -2.9310060094014219E+00
+===== Rhoij0 =====
+  2.0000000000000000E+00
+  0.0000000000000000E+00  2.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  2.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  2.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  2.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  1.6000000000000001E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  1.6000000000000001E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  1.6000000000000001E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  1.6000000000000001E+00
+  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  0.0000000000000000E+00  1.6000000000000001E+00
+===== VHntZC (Vloc(r)) =====
+ 3  1  : radial mesh index, Vloc format (0=Vbare, 1=VH(tnzc))
+ -2.0210280045334837E+01 -2.0210279787314306E+01 -2.0210279778179064E+01
+ -2.0210279768722426E+01 -2.0210279758933243E+01 -2.0210279748799969E+01
+ -2.0210279738310689E+01 -2.0210279727453070E+01 -2.0210279716214373E+01
+ -2.0210279704581446E+01 -2.0210279692540670E+01 -2.0210279680077992E+01
+ -2.0210279667178888E+01 -2.0210279653828355E+01 -2.0210279640010892E+01
+ -2.0210279625710477E+01 -2.0210279610910586E+01 -2.0210279595594134E+01
+ -2.0210279579743482E+01 -2.0210279563340418E+01 -2.0210279546366149E+01
+ -2.0210279528801266E+01 -2.0210279510625732E+01 -2.0210279491818877E+01
+ -2.0210279472359371E+01 -2.0210279452225212E+01 -2.0210279431393683E+01
+ -2.0210279409841370E+01 -2.0210279387544119E+01 -2.0210279364477035E+01
+ -2.0210279340614427E+01 -2.0210279315929856E+01 -2.0210279290396027E+01
+ -2.0210279263984845E+01 -2.0210279236667358E+01 -2.0210279208413755E+01
+ -2.0210279179193311E+01 -2.0210279148974429E+01 -2.0210279117724564E+01
+ -2.0210279085410235E+01 -2.0210279051996995E+01 -2.0210279017449405E+01
+ -2.0210278981731040E+01 -2.0210278944804461E+01 -2.0210278906631178E+01
+ -2.0210278867171656E+01 -2.0210278826385309E+01 -2.0210278784230450E+01
+ -2.0210278740664311E+01 -2.0210278695643019E+01 -2.0210278649121573E+01
+ -2.0210278601053869E+01 -2.0210278551392648E+01 -2.0210278500089515E+01
+ -2.0210278447094950E+01 -2.0210278392358276E+01 -2.0210278335827670E+01
+ -2.0210278277450186E+01 -2.0210278217171730E+01 -2.0210278154937093E+01
+ -2.0210278090689968E+01 -2.0210278024372940E+01 -2.0210277955927534E+01
+ -2.0210277885294236E+01 -2.0210277812412514E+01 -2.0210277737220860E+01
+ -2.0210277659656843E+01 -2.0210277579657131E+01 -2.0210277497157573E+01
+ -2.0210277412093252E+01 -2.0210277324398529E+01 -2.0210277234007169E+01
+ -2.0210277140852369E+01 -2.0210277044866903E+01 -2.0210276945983196E+01
+ -2.0210276844133446E+01 -2.0210276739249750E+01 -2.0210276631264232E+01
+ -2.0210276520109197E+01 -2.0210276405717291E+01 -2.0210276288021674E+01
+ -2.0210276166956191E+01 -2.0210276042455597E+01 -2.0210275914455753E+01
+ -2.0210275782893863E+01 -2.0210275647708709E+01 -2.0210275508840926E+01
+ -2.0210275366233265E+01 -2.0210275219830901E+01 -2.0210275069581719E+01
+ -2.0210274915436653E+01 -2.0210274757350032E+01 -2.0210274595279916E+01
+ -2.0210274429188484E+01 -2.0210274259042407E+01 -2.0210274084813243E+01
+ -2.0210273906477855E+01 -2.0210273724018808E+01 -2.0210273537424779E+01
+ -2.0210273346691025E+01 -2.0210273151819738E+01 -2.0210272952820500E+01
+ -2.0210272749710668E+01 -2.0210272542515753E+01 -2.0210272331269771E+01
+ -2.0210272116015553E+01 -2.0210271896805022E+01 -2.0210271673699413E+01
+ -2.0210271446769351E+01 -2.0210271216094970E+01 -2.0210270981765767E+01
+ -2.0210270743880454E+01 -2.0210270502546571E+01 -2.0210270257879944E+01
+ -2.0210270010003917E+01 -2.0210269759048330E+01 -2.0210269505148169E+01
+ -2.0210269248441914E+01 -2.0210268989069451E+01 -2.0210268727169517E+01
+ -2.0210268462876609E+01 -2.0210268196317269E+01 -2.0210267927605688E+01
+ -2.0210267656838450E+01 -2.0210267384088382E+01 -2.0210267109397332E+01
+ -2.0210266832767740E+01 -2.0210266554152845E+01 -2.0210266273445310E+01
+ -2.0210265990464123E+01 -2.0210265704939435E+01 -2.0210265416495169E+01
+ -2.0210265124629061E+01 -2.0210264828689773E+01 -2.0210264527850757E+01
+ -2.0210264221080401E+01 -2.0210263907108043E+01 -2.0210263584385242E+01
+ -2.0210263251041791E+01 -2.0210262904835805E+01 -2.0210262543097059E+01
+ -2.0210262162662872E+01 -2.0210261759805515E+01 -2.0210261330150132E+01
+ -2.0210260868582047E+01 -2.0210260369142112E+01 -2.0210259824908682E+01
+ -2.0210259227864576E+01 -2.0210258568747250E+01 -2.0210257836880135E+01
+ -2.0210257019982883E+01 -2.0210256103958063E+01 -2.0210255072651382E+01
+ -2.0210253907582473E+01 -2.0210252587642600E+01 -2.0210251090937607E+01
+ -2.0210249402410973E+01 -2.0210247508604848E+01 -2.0210245395480054E+01
+ -2.0210243048429838E+01 -2.0210240452301321E+01 -2.0210237591425816E+01
+ -2.0210234449659641E+01 -2.0210231010436939E+01 -2.0210227256836564E+01
+ -2.0210223171665117E+01 -2.0210218737558549E+01 -2.0210213937105156E+01
+ -2.0210208752993093E+01 -2.0210203168185807E+01 -2.0210197166129497E+01
+ -2.0210190730997013E+01 -2.0210183847973205E+01 -2.0210176503587441E+01
+ -2.0210168686072954E+01 -2.0210160377792612E+01 -2.0210151541909607E+01
+ -2.0210142135354161E+01 -2.0210132110934047E+01 -2.0210121416908439E+01
+ -2.0210109996516152E+01 -2.0210097787453304E+01 -2.0210084721295015E+01
+ -2.0210070722854947E+01 -2.0210055709475935E+01 -2.0210039590244261E+01
+ -2.0210022266032322E+01 -2.0210003642619988E+01 -2.0209983630319240E+01
+ -2.0209962134114154E+01 -2.0209939053083932E+01 -2.0209914280096424E+01
+ -2.0209887701493255E+01 -2.0209859196767706E+01 -2.0209828638092958E+01
+ -2.0209795883199263E+01 -2.0209760770296427E+01 -2.0209723124623487E+01
+ -2.0209682758126871E+01 -2.0209639468420651E+01 -2.0209593037662703E+01
+ -2.0209543232816863E+01 -2.0209489809447479E+01 -2.0209432507114791E+01
+ -2.0209371046806485E+01 -2.0209305129629030E+01 -2.0209234435073935E+01
+ -2.0209158617083453E+01 -2.0209077303234210E+01 -2.0208990093945324E+01
+ -2.0208896560513999E+01 -2.0208796243692795E+01 -2.0208688651866261E+01
+ -2.0208573257890034E+01 -2.0208449496432500E+01 -2.0208316760848895E+01
+ -2.0208174400183328E+01 -2.0208021716233635E+01 -2.0207857960203850E+01
+ -2.0207682329138944E+01 -2.0207493961871606E+01 -2.0207291934746547E+01
+ -2.0207075257037712E+01 -2.0206842866138626E+01 -2.0206593622361616E+01
+ -2.0206326303345929E+01 -2.0206039598046665E+01 -2.0205732100274645E+01
+ -2.0205402301807190E+01 -2.0205048584970228E+01 -2.0204669214697319E+01
+ -2.0204262329993810E+01 -2.0203825934793279E+01 -2.0203357888139262E+01
+ -2.0202855893662669E+01 -2.0202317488276869E+01 -2.0201740030070702E+01
+ -2.0201120685293432E+01 -2.0200456414415260E+01 -2.0199743957156116E+01
+ -2.0198979816421851E+01 -2.0198160241079247E+01 -2.0197281207462900E+01
+ -2.0196338399530198E+01 -2.0195327187572911E+01 -2.0194242605367609E+01
+ -2.0193079325653038E+01 -2.0191831633812058E+01 -2.0190493399625268E+01
+ -2.0189058046954024E+01 -2.0187518521198005E+01 -2.0185867254362840E+01
+ -2.0184096127560284E+01 -2.0182196430750004E+01 -2.0180158819517420E+01
+ -2.0177973268665720E+01 -2.0175629022384786E+01 -2.0173114540741466E+01
+ -2.0170417442215633E+01 -2.0167524441981790E+01 -2.0164421285615781E+01
+ -2.0161092677897280E+01 -2.0157522206309821E+01 -2.0153692258867785E+01
+ -2.0149583935817667E+01 -2.0145176954770093E+01 -2.0140449548741248E+01
+ -2.0135378356592867E+01 -2.0129938305272006E+01 -2.0124102483236982E+01
+ -2.0117842004400785E+01 -2.0111125861871074E+01 -2.0103920770712918E+01
+ -2.0096190998903477E+01 -2.0087898185587882E+01 -2.0079001145681818E+01
+ -2.0069455659796869E+01 -2.0059214248391115E+01 -2.0048225928992057E+01
+ -2.0036435955232019E+01 -2.0023785536396538E+01 -2.0010211536080277E+01
+ -1.9995646148487435E+01 -1.9980016550836915E+01 -1.9963244530267549E+01
+ -1.9945246083584557E+01 -1.9925930988144628E+01 -1.9905202342161175E+01
+ -1.9882956072701507E+01 -1.9859080409706760E+01 -1.9833455324425078E+01
+ -1.9805951930806209E+01 -1.9776431848610880E+01 -1.9744746527297121E+01
+ -1.9710736530164318E+01 -1.9674230778786672E+01 -1.9635045758530399E+01
+ -1.9592984686868242E+01 -1.9547836647422656E+01 -1.9499375694201021E+01
+ -1.9447359932330727E+01 -1.9391530584016646E+01 -1.9331611051180946E+01
+ -1.9267305989824575E+01 -1.9198300415225919E+01 -1.9124258862165266E+01
+ -1.9044824630142617E+01 -1.8959619150661112E+01 -1.8868241521583734E+01
+ -1.8770268262950665E+01 -1.8665253359332553E+01 -1.8552728665624787E+01
+ -1.8432204766653992E+01 -1.8303172395302941E+01 -1.8165104529565795E+01
+ -1.8017459304903319E+01 -1.7859683894587867E+01 -1.7691219526259811E+01
+ -1.7511507816491555E+01 -1.7319998615681126E+01 -1.7116159560878476E+01
+ -1.6899487532102487E+01 -1.6669522195393210E+01 -1.6425861790342744E+01
+ -1.6168181276923594E+01 -1.5896252892695584E+01 -1.5609969082023287E+01
+ -1.5309367639863584E+01 -1.4994658759061714E+01 -1.4666253477783012E+01
+ -1.4324792786886279E+01 -1.3971176368928722E+01 -1.3606589589275190E+01
+ -1.3232526926172149E+01 -1.2850809478061489E+01 -1.2463593471663401E+01
+ -1.2073365740981565E+01 -1.1682920867458099E+01 -1.1295312988041015E+01
+ -1.0913773190486413E+01 -1.0541581124295590E+01 -1.0181877573207727E+01
+ -9.8374045716371068E+00 -9.5101635429631521E+00 -9.2009935381125434E+00
+ -8.9090963788157929E+00 -8.6315838387369617E+00 -8.3632294148232624E+00
+ -8.0969131120751445E+00 -7.8260869565861322E+00 -7.5569119533838265E+00
+ -7.2969951123707215E+00 -7.0460180029121160E+00 -6.8036731466619642E+00
+ -6.5696636408648992E+00 -6.3437027946113460E+00 -6.1255137776067352E+00
+ -5.9148292810194034E+00 -5.7113911899929919E+00 -5.5149502674248225E+00
+ -5.3252658486184270E+00 -5.1421055464390522E+00 -4.9652449666112402E+00
+ -4.7944674328070240E+00 -4.6295637211905136E+00 -4.4703318040925781E+00
+ -4.3165766025018879E+00 -4.1681097470682396E+00 -4.0247493473268294E+00
+ -3.8863197688595505E+00 -3.7526514181211574E+00 -3.6235805346658436E+00
+ -3.4989489905201432E+00 -3.3786040964563098E+00 -3.2623984149292258E+00
+ -3.1501895794465065E+00 -3.0418401201524055E+00 -2.9372172954095834E+00
+ -2.8361929291739614E+00 -2.7386432539628118E+00 -2.6444487592247152E+00
+ -2.5534940449240540E+00 -2.4656676801610526E+00 -2.3808620666553897E+00
+ -2.2989733069250216E+00 -2.2199010769987710E+00 -2.1435485035065502E+00
+ -2.0698220449972253E+00 -1.9986313773390130E+00 -1.9298892830609660E+00
+ -1.8635115445012074E+00
diff --git a/tests/io/abinit/test_pseudos.py b/tests/io/abinit/test_pseudos.py
index 28a48cfcf1e..34a224f66ab 100644
--- a/tests/io/abinit/test_pseudos.py
+++ b/tests/io/abinit/test_pseudos.py
@@ -16,7 +16,11 @@ def setUp(self):
         nc_pseudo_fnames = defaultdict(list)
         nc_pseudo_fnames["Si"] = [f"{TEST_DIR}/{file}" for file in ("14si.pspnc", "14si.4.hgh", "14-Si.LDA.fhi")]
 
+        paw_pseudo_fnames = defaultdict(list)
+        paw_pseudo_fnames["Ni"] = [f"{TEST_DIR}/{file}" for file in ("28ni.paw")]
+
         self.nc_pseudos = defaultdict(list)
+        self.paw_pseudos = defaultdict(list)
 
         for symbol, file_names in nc_pseudo_fnames.items():
             for file_name in file_names:
@@ -32,6 +36,20 @@ def setUp(self):
 
                 setattr(self, attribute, pseudo)
 
+        for symbol, file_names in paw_pseudo_fnames.items():
+            for file_name in file_names:
+                _root, ext = os.path.splitext(file_name)
+                pseudo = Pseudo.from_file(file_name)
+                self.paw_pseudos[symbol].append(pseudo)
+
+                # Save the pseudo as instance attribute whose name
+                # is constructed with the rule: symbol_ppformat
+                attribute = f"{symbol}_{ext[1:]}"
+                if hasattr(self, attribute):
+                    raise RuntimeError(f"self has already {attribute=}")
+
+                setattr(self, attribute, pseudo)
+
     def test_nc_pseudos(self):
         """Test norm-conserving pseudopotentials."""
         for symbol, pseudos in self.nc_pseudos.items():
@@ -90,6 +108,31 @@ def test_nc_pseudos(self):
         # Test pickle
         self.serialize_with_pickle(table, test_eq=False)
 
+    def test_paw_pseudos(self):
+        """Test 28ni.paw."""
+        for symbol, pseudos in self.paw_pseudos.items():
+            for pseudo in pseudos:
+                assert repr(pseudo)
+                assert str(pseudo)
+                assert not pseudo.isnc
+                assert pseudo.ispaw
+                assert pseudo.Z == 28
+                assert pseudo.symbol == symbol
+                assert pseudo.Z_val == 18
+                assert pseudo.paw_radius >= 0.0
+
+                # Test pickle
+                self.serialize_with_pickle(pseudo)
+
+                # Test MSONable
+                self.assert_msonable(pseudo)
+
+        pseudo = self.Ni_paw
+        assert pseudo.l_max == 2
+        assert pseudo.l_local == 0
+        assert pseudo.supports_soc
+        assert pseudo.md5 is not None
+
     def test_pawxml_pseudos(self):
         """Test O.GGA_PBE-JTH-paw.xml."""
         oxygen = Pseudo.from_file(f"{TEST_DIR}/O.GGA_PBE-JTH-paw.xml")

From b35a1128d1cd9789b52557eecc89b29454f7f9c8 Mon Sep 17 00:00:00 2001
From: gbrunin <bruningrf@gmail.com>
Date: Fri, 19 Jul 2024 11:17:13 +0200
Subject: [PATCH 95/95] Fix pseudo test.

---
 tests/io/abinit/test_pseudos.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/tests/io/abinit/test_pseudos.py b/tests/io/abinit/test_pseudos.py
index 34a224f66ab..be62e0183f9 100644
--- a/tests/io/abinit/test_pseudos.py
+++ b/tests/io/abinit/test_pseudos.py
@@ -17,7 +17,7 @@ def setUp(self):
         nc_pseudo_fnames["Si"] = [f"{TEST_DIR}/{file}" for file in ("14si.pspnc", "14si.4.hgh", "14-Si.LDA.fhi")]
 
         paw_pseudo_fnames = defaultdict(list)
-        paw_pseudo_fnames["Ni"] = [f"{TEST_DIR}/{file}" for file in ("28ni.paw")]
+        paw_pseudo_fnames["Ni"] = [f"{TEST_DIR}/28ni.paw"]
 
         self.nc_pseudos = defaultdict(list)
         self.paw_pseudos = defaultdict(list)